diff options
Diffstat (limited to 'src/main/Simulator/Databases')
| -rw-r--r-- | src/main/Simulator/Databases/Databases.py | 434 | ||||
| -rw-r--r-- | src/main/Simulator/Databases/__pycache__/Databases.cpython-36.pyc | bin | 0 -> 9303 bytes | |||
| -rw-r--r-- | src/main/Simulator/Databases/__pycache__/Databases.cpython-37.pyc | bin | 0 -> 9187 bytes | |||
| -rw-r--r-- | src/main/Simulator/Databases/chemsep1.xml | 94686 |
4 files changed, 95120 insertions, 0 deletions
diff --git a/src/main/Simulator/Databases/Databases.py b/src/main/Simulator/Databases/Databases.py new file mode 100644 index 0000000..f6e6584 --- /dev/null +++ b/src/main/Simulator/Databases/Databases.py @@ -0,0 +1,434 @@ +# -*- coding: utf-8 -*- +""" +Created on Wed Dec 25 17:41:56 2019 + +@author: Eshika Mahajan +""" + +import xml.dom.minidom +import os +current = os.path.dirname(os.path.realpath(__file__)) +DOMTree = xml.dom.minidom.parse(current+"/chemsep1.xml") +compounds = DOMTree.documentElement +compound = compounds.getElementsByTagName("compound") + +class ChemsepDatabase(): + + def __init__(self): + self.comp_name_list=list() + self.name = 'chemsep' + for comp in compound: + self.compName=comp.getElementsByTagName('CompoundID')[0].getAttribute('value') + self.comp_name_list.append(self.compName+'(' + self.name + ')') + self.comp_prop_list=list() + + def get_comp_name_list(self): + return self.comp_name_list + + #attrib: + #CAS fro CAS Number + #CompoundID for Name + #Smiles for Molecular Formula + #MolecularWeight for Molecular Weight + + +#GETTING 'ATTRIBUTE''S VALUE OF THE COMPOUND 'COMPS' +#COMP IS AN ITERATING VALUE IN THE XML TAG COMPOUND + def get_value(self,comps,attrib): + self.comps=comps + self.x='' + for comp in compound: + compName = comp.getElementsByTagName("CompoundID")[0].getAttribute("value") + if compName==comps: + try: + self.x=comp.getElementsByTagName(attrib)[0].getAttribute("value") + except IndexError: + self.x = "-" + return (self.x) + +#CREATING comp_prop_list LIST OF THE COMPOUND SELECTED + + def get_comp_prop(self,comps): + #i=1 + self.comps = comps + for comp in compound: + compName = comp.getElementsByTagName("CompoundID")[0].getAttribute("value") + if compName==self.comps: + CompName = compName.replace(" ","") + CompName = CompName.replace("-","") + CompName = CompName.replace(",","") + CompName = CompName.replace("1","One") + CompName = CompName.replace("2","Two") + CompName = CompName.replace("3","Three") + CompName = CompName.replace("4","Four") + CompName = CompName.replace("5","Five") + + CAS = comp.getElementsByTagName("CAS")[0].getAttribute("value") + CriticalTemp = comp.getElementsByTagName("CriticalTemperature")[0].getAttribute("value") + CriticalPres = comp.getElementsByTagName("CriticalPressure")[0].getAttribute("value") + CriticalVol = comp.getElementsByTagName("CriticalVolume")[0].getAttribute("value") + CriticalComp = comp.getElementsByTagName("CriticalCompressibility")[0].getAttribute("value") + + try: + NormalBoilPoint = comp.getElementsByTagName("NormalBoilingPointTemperature")[0].getAttribute("value") + except IndexError: + NormalBoilPoint = "0" + try: + NormalMeltingPoint = comp.getElementsByTagName("NormalMeltingPointTemperature")[0].getAttribute("value") + except IndexError: + NormalMeltingPoint = "0" + try: + TripPntTemp = comp.getElementsByTagName("TriplePointTemperature")[0].getAttribute("value") + except IndexError: + TripPntTemp = "0" + try: + TripPntPres = comp.getElementsByTagName("TriplePointPressure")[0].getAttribute("value") + except IndexError: + TripPntPres = "0" + MolWt = comp.getElementsByTagName("MolecularWeight")[0].getAttribute("value") + try: + LiqVolAtBoilPnt = comp.getElementsByTagName("LiquidVolumeAtNormalBoilingPoint")[0].getAttribute("value") + except IndexError: + LiqVolAtBoilPnt = "0" + try: + AcenFactor = comp.getElementsByTagName("AcentricityFactor")[0].getAttribute("value") + except IndexError: + AcenFactor = "0" + try: + SolParam = comp.getElementsByTagName("SolubilityParameter")[0].getAttribute("value") + except IndexError: + SolParam = "0" + try: + DipoleMoment = comp.getElementsByTagName("DipoleMoment")[0].getAttribute("value") + except IndexError: + DipoleMoment = "0" + try: + IGHF = comp.getElementsByTagName("HeatOfFormation")[0].getAttribute("value") + except IndexError: + IGHF = "0" + try: + GEF = comp.getElementsByTagName("GibbsEnergyOfFormation")[0].getAttribute("value") + except IndexError: + GEF = "0" + try: + AbsEntropy = comp.getElementsByTagName("AbsEntropy")[0].getAttribute("value") + except IndexError: + AbsEntropy = "0" + try: + HeatFusionMeltPnt = comp.getElementsByTagName("HeatOfFusionAtMeltingPoint")[0].getAttribute("value") + except IndexError: + HeatFusionMeltPnt = "0" + try: + HOC = comp.getElementsByTagName("HeatOfCombustion")[0].getAttribute("value") + except IndexError: + HOC = "0" + try: + UniquacR = comp.getElementsByTagName("UniquacR")[0].getAttribute("value") + except IndexError: + UniquacR = "0" + try: + UniquacQ = comp.getElementsByTagName("UniquacQ")[0].getAttribute("value") + except IndexError: + UniquacQ = "0" + try: + RacketParam = comp.getElementsByTagName("RacketParameter")[0].getAttribute("value") + except IndexError: + RacketParam = "0" + + try: + LiqDen = comp.getElementsByTagName("LiquidDensity")[0] + LiqDenEqn = LiqDen.getElementsByTagName("eqno")[0].getAttribute("value") + A=LiqDen.getElementsByTagName("A")[0].getAttribute("value") + B=LiqDen.getElementsByTagName("B")[0].getAttribute("value") + C=LiqDen.getElementsByTagName("C")[0].getAttribute("value") + D=LiqDen.getElementsByTagName("D")[0].getAttribute("value") + try: + E=LiqDen.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + E = "0" + except IndexError: + LiqDenEqn = "0" + A = "0" + B = "0" + C = "0" + D = "0" + E = "0" + try: + VapPres = comp.getElementsByTagName("VaporPressure")[0] + VapPresEqn = VapPres.getElementsByTagName("eqno")[0].getAttribute("value") + VA=VapPres.getElementsByTagName("A")[0].getAttribute("value") + VB=VapPres.getElementsByTagName("B")[0].getAttribute("value") + VC=VapPres.getElementsByTagName("C")[0].getAttribute("value") + try: + VD=VapPres.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VD = "0" + try: + VE=VapPres.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VE = "0" + except IndexError: + VapPresEqn = "0" + VA = "0" + VB = "0" + VC = "0" + VD = "0" + VE = "0" + try: + LiqCp = comp.getElementsByTagName("LiquidHeatCapacityCp")[0] + LiqCpEqn = LiqCp.getElementsByTagName("eqno")[0].getAttribute("value") + LCpA=LiqCp.getElementsByTagName("A")[0].getAttribute("value") + LCpB=LiqCp.getElementsByTagName("B")[0].getAttribute("value") + LCpC=LiqCp.getElementsByTagName("C")[0].getAttribute("value") + try: + LCpD=LiqCp.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LCpD = "0" + try: + LCpE=LiqCp.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LCpE = "0" + except IndexError: + LiqCpEqn = "0" + LCpA = "0" + LCpB = "0" + LCpC = "0" + LCpD = "0" + LCpE = "0" + try: + HOV = comp.getElementsByTagName("HeatOfVaporization")[0] + HOVEqn = HOV.getElementsByTagName("eqno")[0].getAttribute("value") + HOVA=HOV.getElementsByTagName("A")[0].getAttribute("value") + HOVB=HOV.getElementsByTagName("B")[0].getAttribute("value") + HOVC=HOV.getElementsByTagName("C")[0].getAttribute("value") + try: + HOVD=HOV.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + HOVD = "0" + try: + HOVE=HOV.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + HOVE = "0" + except IndexError: + HOVEqn = "0" + HOVA = "0" + HOVB = "0" + HOVC = "0" + HOVD = "0" + HOVE = "0" + if (float(NormalBoilPoint) > 298.15 ): + HA = float(HOVA) + HB = float(HOVB) + HC = float(HOVC) + HD = float(HOVD) + HE = float(HOVE) + Tr = 298.15/float(CriticalTemp) + SHOV = HA*(pow((1-Tr),(HB + HC*Tr + HD*pow(Tr,2) + HE*pow(Tr,3)))) + AbsEnthalpy = float(IGHF) - SHOV + else: + AbsEnthalpy = float(IGHF) + SH = str(AbsEnthalpy) + try: + VapCp = comp.getElementsByTagName("IdealGasHeatCapacityCp")[0] + VapCpEqn = VapCp.getElementsByTagName("eqno")[0].getAttribute("value") + VCpA=VapCp.getElementsByTagName("A")[0].getAttribute("value") + VCpB=VapCp.getElementsByTagName("B")[0].getAttribute("value") + VCpC=VapCp.getElementsByTagName("C")[0].getAttribute("value") + try: + VCpD=VapCp.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VCpD = "0" + try: + VCpE=VapCp.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VCpE = "0" + except IndexError: + VapCpEqn = "0" + VCpA = "0" + VCpB = "0" + VCpC = "0" + VCpD = "0" + VCpE = "0" + + try: + LiqVis = comp.getElementsByTagName("LiquidViscosity")[0] + LiqVisEqn = LiqVis.getElementsByTagName("eqno")[0].getAttribute("value") + LiqVisA=LiqVis.getElementsByTagName("A")[0].getAttribute("value") + LiqVisB=LiqVis.getElementsByTagName("B")[0].getAttribute("value") + LiqVisC=LiqVis.getElementsByTagName("C")[0].getAttribute("value") + try: + LiqVisD=LiqVis.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LiqVisD = "0" + try: + LiqVisE=LiqVis.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LiqVisE = "0" + except IndexError: + LiqVisEqn = "0" + LiqVisA = "0" + LiqVisB = "0" + LiqVisC = "0" + LiqVisD = "0" + LiqVisE = "0" + + try: + VapVis = comp.getElementsByTagName("VaporViscosity")[0] + VapVisEqn = VapVis.getElementsByTagName("eqno")[0].getAttribute("value") + VapVisA = VapVis.getElementsByTagName("A")[0].getAttribute("value") + VapVisB = VapVis.getElementsByTagName("B")[0].getAttribute("value") + VapVisC = VapVis.getElementsByTagName("C")[0].getAttribute("value") + try: + VapVisD = VapVis.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VapVisD = "0" + try: + VapVisE = VapVis.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VapVisE = "0" + except IndexError: + VapVisEqn = "0" + VapVisA = "0" + VapVisB = "0" + VapVisC = "0" + VapVisD = "0" + VapVisE = "0" + + try: + LiqK = comp.getElementsByTagName("LiquidThermalConductivity")[0] + LiqKEqn = LiqK.getElementsByTagName("eqno")[0].getAttribute("value") + LiqKA = LiqK.getElementsByTagName("A")[0].getAttribute("value") + LiqKB = LiqK.getElementsByTagName("B")[0].getAttribute("value") + LiqKC = LiqK.getElementsByTagName("C")[0].getAttribute("value") + try: + LiqKD = LiqK.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LiqKD = "0" + try: + LiqKE=LiqK.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LiqKE = "0" + except IndexError: + iqKEqn = "0" + LiqKA = "0" + LiqKB = "0" + LiqKC = "0" + LiqKD = "0" + LiqKE = "0" + + try: + VapK = comp.getElementsByTagName("VaporThermalConductivity")[0] + VapKEqn = VapK.getElementsByTagName("eqno")[0].getAttribute("value") + VapKA=VapK.getElementsByTagName("A")[0].getAttribute("value") + VapKB=VapK.getElementsByTagName("B")[0].getAttribute("value") + VapKC=VapK.getElementsByTagName("C")[0].getAttribute("value") + try: + VapKD=VapK.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VapKD = "0" + try: + VapKE=VapK.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VapKE = "0" + except IndexError: + VapKEqn = "0" + VapKA = "0" + VapKB = "0" + VapKC = "0" + VapKD = "0" + VapKE = "0" + + try: + ChaoSeadAF = comp.getElementsByTagName("ChaoSeaderAcentricFactor")[0].getAttribute("value") + except IndexError: + ChaoSeadAF = 0 + try: + ChaoSeadSP = comp.getElementsByTagName("ChaoSeaderSolubilityParameter")[0].getAttribute("value") + except IndexError: + ChaoSeadSP = 0 + try: + ChaoSeadLV = comp.getElementsByTagName("ChaoSeaderLiquidVolume")[0].getAttribute("value") + except IndexError: + ChaoSeadLV = 0 + + #f.write('Package database') + self.comp_prop_list.append('model '+CompName) + #f.write('\n') + self.comp_prop_list.append(' extends Simulator.Files.ChemsepDatabase.GeneralProperties(') + #f.write('\n') + #self.comp_prop_list.append(' SN ' + '= ' + str(i) +', ') + # f.write('\n') + self.comp_prop_list.append('name ' + '= ' + '"'+ CompName + '", ') + # f.write('\n') + self.comp_prop_list.append('CAS = "' + str(CAS) + '", ') + # f.write(format(' CAS = "{CAS}"')) + self.comp_prop_list.append('Tc ' + '= ' + CriticalTemp + ', ') + # f.write('\n') + self.comp_prop_list.append('Pc ' + '= ' + CriticalPres + ', ') + # f.write('\n') + self.comp_prop_list.append('Vc ' + '= ' + CriticalVol + ', ') + # f.write('\n') + self.comp_prop_list.append('Cc ' + '= ' + CriticalComp + ', ') + # f.write('\n') + self.comp_prop_list.append('Tb ' + '= ' + NormalBoilPoint + ', ') + # f.write('\n') + self.comp_prop_list.append('Tm ' + '= ' + NormalMeltingPoint + ', ') + # f.write('\n') + self.comp_prop_list.append('TT ' + '= ' + TripPntTemp + ', ') + # f.write('\n') + self.comp_prop_list.append('TP ' + '= ' + TripPntPres + ', ') + # f.write('\n') + self.comp_prop_list.append('MW ' + '= ' + MolWt + ', ') + # f.write('\n') + self.comp_prop_list.append('LVB ' + '= ' + LiqVolAtBoilPnt + ', ') + # f.write('\n') + self.comp_prop_list.append('AF ' + '= ' + AcenFactor + ', ') + # f.write('\n') + self.comp_prop_list.append('SP ' + '= ' + SolParam + ', ') + # f.write('\n') + self.comp_prop_list.append('DM ' + '= ' + DipoleMoment + ', ') + # f.write('\n') + # f.write('SH ' + '= ' + SH + ', ') + # f.write('\n') + self.comp_prop_list.append('IGHF ' + '= ' + IGHF + ', ') + # f.write('\n') + self.comp_prop_list.append('GEF ' + '= ' + GEF + ', ') + # f.write('\n') + self.comp_prop_list.append('AS ' + '= ' + AbsEntropy + ', ') + # f.write('\n') + self.comp_prop_list.append('HFMP ' + '= ' + HeatFusionMeltPnt + ', ') + # f.write('\n') + self.comp_prop_list.append('HOC ' + '= ' + HOC + ', ') + # f.write('\n') + self.comp_prop_list.append('LiqDen = {'+LiqDenEqn+","+A+","+B+","+C+","+D+","+E+'}, ') + # f.write('\n') + self.comp_prop_list.append('VP = {'+VapPresEqn+","+VA+","+VB+","+VC+","+VD+","+VE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqCp = {'+LiqCpEqn+","+LCpA+","+LCpB+","+LCpC+","+LCpD+","+LCpE+'}, ') + # f.write('\n') + self.comp_prop_list.append('HOV = {'+HOVEqn+","+HOVA+","+HOVB+","+HOVC+","+HOVD+","+HOVE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapCp = {'+VapCpEqn+","+VCpA+","+VCpB+","+VCpC+","+VCpD+","+VCpE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqVis = {'+LiqVisEqn+","+LiqVisA+","+LiqVisB+","+LiqVisC+","+LiqVisD+","+LiqVisE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapVis = {'+VapVisEqn+","+VapVisA+","+VapVisB+","+VapVisC+","+VapVisD+","+VapVisE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqK = {'+LiqKEqn+","+LiqKA+","+LiqKB+","+LiqKC+","+LiqKD+","+LiqKE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapK = {'+VapKEqn+","+VapKA+","+VapKB+","+VapKC+","+VapKD+","+VapKE+'}, ') + # f.write('\n') + self.comp_prop_list.append('Racketparam = '+RacketParam +', ') + # f.write('\n') + self.comp_prop_list.append('UniquacR = '+ UniquacR + ', ') + # f.write('\n') + self.comp_prop_list.append('UniquacQ = '+ UniquacQ + ', ') + # f.write('\n') + self.comp_prop_list.append('ChaoSeadAF = ' + str(ChaoSeadAF) + ', ') + self.comp_prop_list.append('ChaoSeadSP = ' + str(ChaoSeadSP) + ', ') + self.comp_prop_list.append('ChaoSeadLV = ' + str(ChaoSeadLV) + ');\n') + self.comp_prop_list.append('end '+CompName+';') + + #return self.comp_prop_list + return self.comp_prop_list +
\ No newline at end of file diff --git a/src/main/Simulator/Databases/__pycache__/Databases.cpython-36.pyc b/src/main/Simulator/Databases/__pycache__/Databases.cpython-36.pyc Binary files differnew file mode 100644 index 0000000..fd10705 --- /dev/null +++ b/src/main/Simulator/Databases/__pycache__/Databases.cpython-36.pyc diff --git a/src/main/Simulator/Databases/__pycache__/Databases.cpython-37.pyc b/src/main/Simulator/Databases/__pycache__/Databases.cpython-37.pyc Binary files differnew file mode 100644 index 0000000..861284c --- /dev/null +++ b/src/main/Simulator/Databases/__pycache__/Databases.cpython-37.pyc diff --git a/src/main/Simulator/Databases/chemsep1.xml b/src/main/Simulator/Databases/chemsep1.xml new file mode 100644 index 0000000..547e246 --- /dev/null +++ b/src/main/Simulator/Databases/chemsep1.xml @@ -0,0 +1,94686 @@ +<compounds library="ChemSep v7.30 pure component data - Copyright (c) Harry Kooijman and Ross Taylor (2017) - http://www.perlfoundation.org/artistic_license_2_0 modified on 11/25/2017 01:11:11 AM by harry" file="c:\program files\chemsepl7v30\pcd\chemsep1.xml" create-date="05-07-2018" create-time="12:11:14" create-user="Rahul" > + +<compound> +<LibraryIndex name="Index" value="915" /> +<CompoundID name="Name" value="Air" /> +<StructureFormula name="Structure" value="(N2)0.781 (O2)0.209 (Ar)0.01" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="132.45" />a +<CriticalPressure name="Critical pressure" units="Pa" value="3774000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.09147" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.313" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="78.67" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="59.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="59.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5642.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="28.96" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0329147" /> +<AcentricityFactor name="Acentric factor" units="_" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12750" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="199000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.6731" /> + <B value="0.25637" /> + <C value="132.51" /> + <D value="0.26788" /> + <Tmin units="K" value="59.15" /> + <Tmax units="K" value="132.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="14.794" /> + <B value="-599.85" /> + <C value="1.0009" /> + <D value="-3.9938E-07" /> + <E value="2" /> + <Tmin units="K" value="59.15" /> + <Tmax units="K" value="132.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7385651" /> + <B value="0.276676" /> + <C value="0.211253" /> + <D value="-0.836764" /> + <E value="0.722737" /> + <Tmin units="K" value="59.15" /> + <Tmax units="K" value="132.45" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="53628" /> + <B value="4511.1" /> + <C value="-143.29" /> + <D value="1.582" /> + <E value="-0.0051332" /> + <Tmin units="K" value="75" /> + <Tmax units="K" value="124" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="29562.29" /> + <B value="-7.164949" /> + <C value="0.0216294" /> + <D value="-0.0000139748" /> + <E value="2.89195E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.043047" /> + <B value="-17.122" /> + <C value="0.11732" /> + <D value="-0.34143" /> + <E value="0.30384" /> + <Tmin units="K" value="118.15" /> + <Tmax units="K" value="248.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-72.336" /> + <B value="813.48" /> + <C value="12.687" /> + <D value="-0.00033062" /> + <E value="2" /> + <Tmin units="K" value="59.15" /> + <Tmax units="K" value="130" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000001592" /> + <B value="0.48975" /> + <C value="123.45" /> + <D value="-829.58" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.21199" /> + <B value="-16.311" /> + <C value="-0.23057" /> + <D value="-0.0076197" /> + <E value="0.0000025018" /> + <Tmin units="K" value="75" /> + <Tmax units="K" value="125" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0003511" /> + <B value="0.76492" /> + <C value="16.071" /> + <D value="1084.4" /> + <Tmin units="K" value="70" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29236" /> + <B value="-3.8558" /> + <C value="0.012307" /> + <D value="-0.0000048402" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.72" /> + <B value="765.88" /> + <C value="4.6692" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="119" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-6.8411" /> + <B value="-0.020116" /> + <C value="-0.000025724" /> + <Tmin units="K" value="59.15" /> + <Tmax units="K" value="130" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.09147" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.711E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="78.6" /> +<RacketParameter name="Rackett parameter" units="_" value="0.29056" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="19.7" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00105" /> +<SpecificGravity name="Specific gravity" units="_" value="0.879574" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.00787976" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0329147" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.00787976" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12749.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0329147" /> +<CAS name="CAS number" value="132259-10-0" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="914" /> +<CompoundID name="Name" value="Argon" /> +<StructureFormula name="Structure" value="Ar" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="150.86" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4898000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.07457" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.291" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="87.27" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="83.8039" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="83.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="68906.1" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="39.948" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0291" /> +<AcentricityFactor name="Acentric factor" units="_" value="-0.002" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14138.3" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0168" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.67E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="154732" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1184900" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.52483" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="44.333" /> + <B value="-1.8037E-15" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="3.803" /> + <B value="0.286" /> + <C value="150.86" /> + <D value="0.2984" /> + <Tmin units="K" value="83.78" /> + <Tmax units="K" value="150.86" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="44.369" /> + <B value="-1126.1" /> + <C value="-4.5688" /> + <D value="0.000062339" /> + <E value="2" /> + <Tmin units="K" value="78.65" /> + <Tmax units="K" value="150.86" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7981000" /> + <B value="0.099752" /> + <C value="0.32009" /> + <D value="-0.11898" /> + <E value="0.031141" /> + <Tmin units="K" value="83.78" /> + <Tmax units="K" value="147.33" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="46085" /> + <B value="-1304.5" /> + <C value="21.195" /> + <D value="-0.015382" /> + <E value="0.000033063" /> + <Tmin units="K" value="83.8" /> + <Tmax units="K" value="135" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.037508" /> + <B value="-15.054" /> + <C value="-0.081999" /> + <D value="0.018532" /> + <E value="-0.011981" /> + <Tmin units="K" value="75.4" /> + <Tmax units="K" value="773.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-99.903" /> + <B value="1347.5" /> + <C value="17.615" /> + <D value="-0.00032893" /> + <E value="2" /> + <Tmin units="K" value="84.1" /> + <Tmax units="K" value="150" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010023" /> + <B value="0.5922" /> + <C value="85.563" /> + <D value="238.26" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.30397" /> + <B value="-0.82999" /> + <C value="-0.71462" /> + <D value="-0.00039294" /> + <E value="-0.000012209" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="150" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013095" /> + <B value="0.81923" /> + <C value="-122.33" /> + <D value="13993" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0029464" /> + <B value="165.33" /> + <C value="-8.8347" /> + <D value="0.058394" /> + <E value="-0.00030536" /> + <Tmin units="K" value="83.78" /> + <Tmax units="K" value="147.33" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.000513" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.673" /> + <B value="804.37" /> + <C value="0.74965" /> + <Tmin units="K" value="90.84" /> + <Tmax units="K" value="135" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-6.9431" /> + <B value="-0.0071879" /> + <C value="-0.000089817" /> + <Tmin units="K" value="84.1" /> + <Tmax units="K" value="150" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.07541" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.454841E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="115.745" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="16.2" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.47531" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00961" /> +<SpecificGravity name="Specific gravity" units="_" value="1.37018" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.0092" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0285865" /> +<UniquacR name="UNIQUAC r" units="_" value="1.1074" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.068" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.011721" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.97237" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.002" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14138.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0285865" /> +<GCmethod name="PPR78" > + <group id="24" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="201" value="1" /> + </Umr> +<CAS name="CAS number" value="7440-37-1" /> +<Smiles name="SMILES" value="[Ar]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="922" /> +<CompoundID name="Name" value="Bromine" /> +<StructureFormula name="Structure" value="BrBr" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="584.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1.03E+07" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.135" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.286" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="331.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="265.9" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="265.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5853.37" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="159.808" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0514795" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.128997" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.69E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23590" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0288" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.091E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3140000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="245350" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.057E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.68333" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="25.7" /> + <B value="1.8384E-08" /> + <Tmin units="K" value="79.15" /> + <Tmax units="K" value="88.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.0603" /> + <B value="0.28982" /> + <C value="584.15" /> + <D value="0.28948" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="584.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.657" /> + <B value="-5321.6" /> + <C value="-6.3199" /> + <D value="0.0000054412" /> + <E value="2" /> + <Tmin units="K" value="265.15" /> + <Tmax units="K" value="584.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.8419E+07" /> + <B value="-0.26282" /> + <C value="2.1808" /> + <D value="-2.7529" /> + <E value="1.1823" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="584.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8018.8" /> + <B value="1284.8" /> + <C value="-11.519" /> + <D value="0.046329" /> + <E value="-0.000065817" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="265.9" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75351" /> + <B value="-4.87E+07" /> + <C value="54033" /> + <D value="102.73" /> + <E value="0.43775" /> + <Tmin units="K" value="265.9" /> + <Tmax units="K" value="331.9" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="35000" /> + <B value="-410" /> + <C value="8.5" /> + <D value="-0.00016" /> + <E value="-0.00000001" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.073884" /> + <B value="-101.75" /> + <C value="-12.933" /> + <D value="11359" /> + <E value="-33103" /> + <Tmin units="K" value="282.08" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-5.9813" /> + <B value="410.55" /> + <C value="-0.30036" /> + <D value="-0.000006936" /> + <E value="2" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="350" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1438E-07" /> + <B value="0.88111" /> + <C value="59.595" /> + <D value="-6723.3" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="600" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.69183" /> + <B value="27.775" /> + <C value="-0.38966" /> + <D value="0.00057103" /> + <E value="-8.8462E-07" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="584" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000065648" /> + <B value="1.4785" /> + <C value="4505.6" /> + <D value="-870500" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="520" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014274" /> + <B value="235.98" /> + <C value="-4.5131" /> + <D value="0.0059159" /> + <E value="-0.000010567" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="584.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="35550.42" /> + <B value="3.836859" /> + <C value="-0.0019729" /> + <D value="3.186391E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.0128" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.108" /> + <B value="3517.5" /> + <C value="1.886" /> + <Tmin units="K" value="351.95" /> + <Tmax units="K" value="517.14" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.1152" /> + <B value="-0.015793" /> + <C value="0.000010028" /> + <Tmin units="K" value="265.85" /> + <Tmax units="K" value="350" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.152689" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.29916E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="421.071" /> +<RacketParameter name="Rackett parameter" units="_" value="0.279241" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="69" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0233" /> +<SpecificGravity name="Specific gravity" units="_" value="3.35803" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.108" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0514795" /> +<UniquacR name="UNIQUAC r" units="_" value="1.8985" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.672" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.108" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23591.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0514795" /> +<Umr name="UMR" > + <group id="208" value="1" /> + </Umr> +<CAS name="CAS number" value="7726-95-6" /> +<Smiles name="SMILES" value="BrBr" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1501" /> +<CompoundID name="Name" value="Carbon tetrachloride" /> +<StructureFormula name="Structure" value="CCl4" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="556.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4557000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.276" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="349.79" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="250.33" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="250.33" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1122.46" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="153.822" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09707" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.187" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.482E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17550" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0523" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.28E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.581E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.354E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="309910" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2535000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.8319" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.653E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.438" /> + <B value="-0.0072903" /> + <C value="0.00003899" /> + <Tmin units="K" value="83.15" /> + <Tmax units="K" value="250.33" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0721" /> + <B value="0.28328" /> + <C value="556.3" /> + <D value="0.30092" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="554.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.671" /> + <B value="-6304.2" /> + <C value="-9.2247" /> + <D value="0.0000074352" /> + <E value="2" /> + <Tmin units="K" value="213.45" /> + <Tmax units="K" value="556.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.1764E+07" /> + <B value="-1.5729" /> + <C value="5.2158" /> + <D value="-5.5259" /> + <E value="2.1931" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="553.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="60986" /> + <B value="-293.46" /> + <C value="5.2282" /> + <D value="-0.019314" /> + <E value="0.00002862" /> + <Tmin units="K" value="89.99" /> + <Tmax units="K" value="250.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129390" /> + <B value="1959.2" /> + <C value="-18.833" /> + <D value="0.080834" /> + <E value="-0.000047491" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="388.71" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37588.04" /> + <B value="-242.5309" /> + <C value="11.66726" /> + <D value="-0.000446049" /> + <E value="1.391101E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20113" /> + <B value="-311.19" /> + <C value="-16.896" /> + <D value="-1136.9" /> + <E value="1442.5" /> + <Tmin units="K" value="278.2" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.297" /> + <B value="1645" /> + <C value="1.7588" /> + <D value="-0.0000028163" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="455" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000029947" /> + <B value="0.37756" /> + <C value="454.35" /> + <D value="5708.3" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.034432" /> + <B value="-227.95" /> + <C value="-0.38117" /> + <D value="-0.0048371" /> + <E value="-0.0000011782" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="428.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0001208" /> + <B value="0.98541" /> + <C value="1411.1" /> + <D value="-36584" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010075" /> + <B value="136.76" /> + <C value="-4.0687" /> + <D value="0.0038054" /> + <E value="-0.0000094387" /> + <Tmin units="K" value="250.33" /> + <Tmax units="K" value="540.24" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="20936" /> + <B value="348.23" /> + <C value="-0.59532" /> + <D value="0.00047717" /> + <E value="-0.000000146" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.638772" /> + <B value="-1100" /> + <C value="-6.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.994" /> + <B value="2974" /> + <C value="-35.755" /> + <Tmin units="K" value="336.67" /> + <Tmax units="K" value="498.45" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.26584" /> + <B value="-0.031175" /> + <C value="0.000028846" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="455" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2754" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.820829E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="330.3023" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="99.9" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.55223" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0391" /> +<SpecificGravity name="Specific gravity" units="_" value="1.60128" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1875" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0971395" /> +<UniquacR name="UNIQUAC r" units="_" value="3.33" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.82" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.82" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2581" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.695" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17546.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0971395" /> +<UnifacVLE name="UNIFAC" > + <group id="53" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="39" value="1" /> + </UnifacLLE> +<GCmethod name="PPR78" > + <group id="53" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="53" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="52" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="56-23-5" /> +<Smiles name="SMILES" value="C([Cl])([Cl])([Cl])[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="908" /> +<CompoundID name="Name" value="Carbon monoxide" /> +<StructureFormula name="Structure" value="CO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="132.85" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3494000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0931" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.292" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="81.66" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="68.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="68.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="15400" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="28.01" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03488" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.045" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.582E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="6402" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.74E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0162" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.1053E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.3715E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="197556" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="840984" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.5567" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.83E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="38.293" /> + <B value="-0.062464" /> + <Tmin units="K" value="27.26" /> + <Tmax units="K" value="68.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.2423" /> + <B value="0.2437" /> + <C value="132.93" /> + <D value="0.24196" /> + <Tmin units="K" value="68.13" /> + <Tmax units="K" value="132.92" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="42.283" /> + <B value="-1035.1" /> + <C value="-4.2012" /> + <D value="0.000062546" /> + <E value="2" /> + <Tmin units="K" value="64.07" /> + <Tmax units="K" value="132.92" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8585000" /> + <B value="0.4921" /> + <C value="-0.326" /> + <D value="0.2231" /> + <E value="0" /> + <Tmin units="K" value="68.13" /> + <Tmax units="K" value="132.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-1396" /> + <B value="-235.75" /> + <C value="86.77" /> + <D value="-2.1914" /> + <E value="0.018145" /> + <Tmin units="K" value="11.95" /> + <Tmax units="K" value="62" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63364" /> + <B value="-10524" /> + <C value="359.6" /> + <D value="-3.9494" /> + <E value="0.014624" /> + <Tmin units="K" value="68.09" /> + <Tmax units="K" value="132" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29100" /> + <B value="-1979.753" /> + <C value="10.58274" /> + <D value="-0.0000790406" /> + <E value="-1.99685E-07" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.050638" /> + <B value="-16.861" /> + <C value="-0.070987" /> + <D value="-0.00093802" /> + <E value="0.00049395" /> + <Tmin units="K" value="66.46" /> + <Tmax units="K" value="664.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-82.158" /> + <B value="1037.8" /> + <C value="14.229" /> + <D value="-0.00028204" /> + <E value="2" /> + <Tmin units="K" value="68.15" /> + <Tmax units="K" value="131.37" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000012713" /> + <B value="0.51494" /> + <C value="105.97" /> + <D value="-231.11" /> + <Tmin units="K" value="68.15" /> + <Tmax units="K" value="1273.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.23621" /> + <B value="-3.5251" /> + <C value="-0.55788" /> + <D value="-0.0039362" /> + <E value="-0.0000082725" /> + <Tmin units="K" value="65" /> + <Tmax units="K" value="125" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00061581" /> + <B value="0.6828" /> + <C value="61.287" /> + <D value="221.32" /> + <Tmin units="K" value="70" /> + <Tmax units="K" value="1500" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0087233" /> + <B value="5.9843" /> + <C value="-3.6585" /> + <D value="0.00036163" /> + <E value="-0.000067401" /> + <Tmin units="K" value="68.15" /> + <Tmax units="K" value="129.51" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29443.72" /> + <B value="-5.672939" /> + <C value="0.0158794" /> + <D value="-6.436214E-06" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.308" /> + <B value="678.37" /> + <C value="-4.4122" /> + <Tmin units="K" value="80.95" /> + <Tmax units="K" value="119.28" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-5.2198" /> + <B value="-0.055919" /> + <C value="0.00017035" /> + <Tmin units="K" value="68.15" /> + <Tmax units="K" value="131.37" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0921398" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.704834E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="103.1937" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2918" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="18" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0111" /> +<SpecificGravity name="Specific gravity" units="_" value="0.799388" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0295" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0354426" /> +<UniquacR name="UNIQUAC r" units="_" value="1.0679" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.112" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.02528" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.093" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="6402.36" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0354426" /> +<GCmethod name="PPR78" > + <group id="22" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="214" value="1" /> + </Umr> +<CAS name="CAS number" value="630-08-0" /> +<Smiles name="SMILES" value="[C+]#[O-]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="909" /> +<CompoundID name="Name" value="Carbon dioxide" /> +<StructureFormula name="Structure" value="OCO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="304.21" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7383000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.094" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="216.58" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="216.58" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="518672" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="44.0095" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0616782" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.223621" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.04E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14560" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0197" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.23E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.9351E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.9437E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="213677" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9019000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.8255" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="42.04" /> + <B value="-0.034421" /> + <C value="-0.0002847" /> + <Tmin units="K" value="143.1" /> + <Tmax units="K" value="216.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.768" /> + <B value="0.26212" /> + <C value="304.21" /> + <D value="0.2908" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="304.21" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="95.478" /> + <B value="-4070" /> + <C value="-12.07" /> + <D value="0.000029505" /> + <E value="2" /> + <Tmin units="K" value="216.4" /> + <Tmax units="K" value="304.21" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.1092E+07" /> + <B value="0.35366" /> + <C value="-0.46134" /> + <D value="0.43554" /> + <E value="0.037671" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="304.21" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18283" /> + <B value="1360.3" /> + <C value="-12.153" /> + <D value="0.051584" /> + <E value="-0.000076997" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="216.58" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80592" /> + <B value="108.83" /> + <C value="-6.9126" /> + <D value="0.059647" /> + <E value="0.0000069922" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="290" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28933" /> + <B value="-494.28" /> + <C value="10.658" /> + <D value="-0.000027375" /> + <E value="3.3268E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="2000" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.05255" /> + <B value="-35.057" /> + <C value="-1.6557" /> + <D value="121.54" /> + <E value="-254.34" /> + <Tmin units="K" value="152.1" /> + <Tmax units="K" value="1773.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.7022" /> + <B value="-166.34" /> + <C value="0.38094" /> + <D value="-0.00004018" /> + <E value="2" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="303.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000022464" /> + <B value="0.45495" /> + <C value="292.64" /> + <D value="1669.1" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="1900" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.24975" /> + <B value="-55.106" /> + <C value="0.41735" /> + <D value="-0.0051067" /> + <E value="0.0000020157" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="300" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="5.804" /> + <B value="-0.44522" /> + <C value="794.13" /> + <D value="2139600" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1500" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011629" /> + <B value="-183.67" /> + <C value="0.069773" /> + <D value="-0.012408" /> + <E value="-0.0000018232" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="304.21" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="19800" /> + <B value="73.44" /> + <C value="-0.05602" /> + <D value="0.00001715" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.381181" /> + <B value="-800" /> + <C value="-4.8" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.794" /> + <B value="1725.4" /> + <C value="-16.793" /> + <Tmin units="K" value="216.73" /> + <Tmax units="K" value="271.93" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-8.3078" /> + <B value="0.012091" /> + <C value="-0.000055826" /> + <Tmin units="K" value="216.58" /> + <Tmax units="K" value="303.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.104698" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.011624E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="187.9268" /> +<RacketParameter name="Rackett parameter" units="_" value="0.270937" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="26.9" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.16755" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0132" /> +<SpecificGravity name="Specific gravity" units="_" value="0.825335" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.231" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0372744" /> +<UniquacR name="UNIQUAC r" units="_" value="1.2986" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.292" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004474" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.7039" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.231" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14563.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0372744" /> +<GCmethod name="PPR78" > + <group id="12" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="215" value="1" /> + </Umr> +<CAS name="CAS number" value="124-38-9" /> +<Smiles name="SMILES" value="O=C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1938" /> +<CompoundID name="Name" value="Carbon disulfide" /> +<StructureFormula name="Structure" value="SCS" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="552" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7900000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.16" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="319.375" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="161.58" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="161.11" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.4944" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="76.1407" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0606387" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.110697" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.569E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20400" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0312" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.75366E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.169E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.68E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="237900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4393000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.66599" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.0769E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.411" /> + <B value="-1.6913E-08" /> + <Tmin units="K" value="157.45" /> + <Tmax units="K" value="166.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.7976" /> + <B value="0.28757" /> + <C value="552" /> + <D value="0.32269" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="552" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="52.62041" /> + <B value="-4546.02" /> + <C value="-4.744246" /> + <D value="4.881551E-06" /> + <E value="2" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="552" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.9758E+07" /> + <B value="0.68679" /> + <C value="0.18227" /> + <D value="-1.7985" /> + <E value="1.3658" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="552" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11237" /> + <B value="1443.9" /> + <C value="-14.995" /> + <D value="0.077354" /> + <E value="-0.00014378" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="160" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69032" /> + <B value="671.75" /> + <C value="2.3423" /> + <D value="0.015972" /> + <E value="-0.0000043479" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="552" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="26779" /> + <B value="-222.87" /> + <C value="10.557" /> + <D value="0.00011062" /> + <E value="-5.3772E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.098838" /> + <B value="-139" /> + <C value="-11.954" /> + <D value="1024.2" /> + <E value="-2823.7" /> + <Tmin units="K" value="276" /> + <Tmax units="K" value="1932" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.8702" /> + <B value="691.26" /> + <C value="-0.072299" /> + <D value="1.6489E-07" /> + <E value="2" /> + <Tmin units="K" value="161.58" /> + <Tmax units="K" value="441.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.9681E-08" /> + <B value="0.92304" /> + <C value="48.01" /> + <D value="-162.47" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="800" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.12378" /> + <B value="-150.01" /> + <C value="-0.453" /> + <D value="-0.0078739" /> + <E value="-0.0000032002" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="319.37" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00033762" /> + <B value="0.73827" /> + <C value="483.3" /> + <D value="-4769.2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015366" /> + <B value="31.596" /> + <C value="-2.7768" /> + <D value="0.00031369" /> + <E value="-0.0000054115" /> + <Tmin units="K" value="161.11" /> + <Tmax units="K" value="552" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="23177" /> + <B value="96.491" /> + <C value="-0.087795" /> + <D value="0.000027305" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.955809" /> + <B value="-1300" /> + <C value="-7.8" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.694" /> + <B value="3154.6" /> + <C value="-9.3773" /> + <Tmin units="K" value="336.03" /> + <Tmax units="K" value="495.95" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.3517" /> + <B value="-0.028388" /> + <C value="0.000032128" /> + <Tmin units="K" value="161.58" /> + <Tmax units="K" value="441.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.16899" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.768909E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="345.5016" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="61.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.05841" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0256" /> +<SpecificGravity name="Specific gravity" units="_" value="1.26931" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1035" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0606387" /> +<UniquacR name="UNIQUAC r" units="_" value="2.057" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.65" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.21329" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.107865" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20410.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0606387" /> +<UnifacVLE name="UNIFAC" > + <group id="59" value="1" /> + </UnifacVLE> +<GCmethod name="PPR78" > + <group id="59" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="59" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="58" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-15-0" /> +<Smiles name="SMILES" value="S=C=S" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1894" /> +<CompoundID name="Name" value="Phosgene" /> +<StructureFormula name="Structure" value="COCl2" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="455" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5674200" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.19" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.285" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="280.71" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="145.37" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="145.37" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.920651" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.9161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0597955" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.201309" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.877E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.9E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0349" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.2E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.189E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.0479E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="283740" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5738400" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.79377" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.746E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.551" /> + <B value="-3.4911E-17" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4691" /> + <B value="0.2768" /> + <C value="455" /> + <D value="0.27965" /> + <Tmin units="K" value="145.37" /> + <Tmax units="K" value="438.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.03568" /> + <B value="-5112.106" /> + <C value="-9.267047" /> + <D value="0.0000119936" /> + <E value="2" /> + <Tmin units="K" value="145.37" /> + <Tmax units="K" value="455.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.367252E+07" /> + <B value="1.081822" /> + <C value="-0.773774" /> + <D value="-0.1937" /> + <E value="0.317951" /> + <Tmin units="K" value="145.37" /> + <Tmax units="K" value="438.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18843" /> + <B value="2190.2" /> + <C value="-28.32" /> + <D value="0.18" /> + <E value="-0.00042062" /> + <Tmin units="K" value="12.61" /> + <Tmax units="K" value="139.51" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101240" /> + <B value="-202030" /> + <C value="196.31" /> + <D value="2.1704" /> + <E value="-0.0015512" /> + <Tmin units="K" value="139.95" /> + <Tmax units="K" value="280" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32506" /> + <B value="-282.16" /> + <C value="11.124" /> + <D value="-0.00017636" /> + <E value="4.5651E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1073" /> + <B value="-108.96" /> + <C value="-9.5718" /> + <D value="1547.3" /> + <E value="-3904.5" /> + <Tmin units="K" value="227.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-789.51" /> + <B value="22474" /> + <C value="129.1" /> + <D value="-0.00032789" /> + <E value="2" /> + <Tmin units="K" value="224.53" /> + <Tmax units="K" value="280.71" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.2229E-07" /> + <B value="0.58405" /> + <C value="277.35" /> + <D value="-6111.6" /> + <Tmin units="K" value="280.71" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0025061" /> + <B value="3.5674" /> + <C value="-1.6592" /> + <D value="-0.0007952" /> + <E value="-0.0000018088" /> + <Tmin units="K" value="145.37" /> + <Tmax units="K" value="312.11" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000024368" /> + <B value="1.1423" /> + <C value="246.56" /> + <D value="4296.5" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="800" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016139" /> + <B value="28.561" /> + <C value="-2.9789" /> + <D value="0.00058557" /> + <E value="-0.0000072142" /> + <Tmin units="K" value="145.37" /> + <Tmax units="K" value="438.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24077" /> + <B value="146.75" /> + <C value="-0.13621" /> + <D value="0.00004266" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.371608" /> + <B value="-2350" /> + <C value="-14.1" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.656" /> + <B value="2693.4" /> + <C value="-15.019" /> + <Tmin units="K" value="275.74" /> + <Tmax units="K" value="406.11" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.2091" /> + <B value="-0.031794" /> + <C value="0.000046341" /> + <Tmin units="K" value="224.53" /> + <Tmax units="K" value="280.71" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.19221" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.838184E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="323.8665" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="64.01" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.01253" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0271" /> +<SpecificGravity name="Specific gravity" units="_" value="1.381" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.20498" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0705389" /> +<UniquacR name="UNIQUAC r" units="_" value="2.300593" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.08" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.20305" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1918" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17837.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0705389" /> +<CAS name="CAS number" value="75-44-5" /> +<Smiles name="SMILES" value="ClC(=O)Cl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1855" /> +<CompoundID name="Name" value="Trichloroacetyl chloride" /> +<StructureFormula name="Structure" value="CCl3COCl" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="604" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3408" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.293" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="391.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="216.2" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="216.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5.18177" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="181.833" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.112961" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.282386" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.037E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18010" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06337" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.86E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.398E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.8E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="360000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9040000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.062E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.247" /> + <B value="-0.0070805" /> + <Tmin units="K" value="86.48" /> + <Tmax units="K" value="216.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.76674" /> + <B value="0.26122" /> + <C value="604" /> + <D value="0.28678" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="604" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="174.9617" /> + <B value="-10592.68" /> + <C value="-23.45621" /> + <D value="0.0000238342" /> + <E value="2" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="604" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.449329E+08" /> + <B value="7.45895" /> + <C value="-20.20511" /> + <D value="23.04844" /> + <E value="-9.793955" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="604" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="177260" /> + <B value="-1933.8" /> + <C value="48.92" /> + <D value="-0.20004" /> + <E value="0.00024097" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="600" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="91870" /> + <B value="-696.64" /> + <C value="12.555" /> + <D value="-0.0015691" /> + <E value="6.1156E-07" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25973" /> + <B value="-344.77" /> + <C value="-15.647" /> + <D value="-53770" /> + <E value="128480" /> + <Tmin units="K" value="295" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.095" /> + <B value="1867" /> + <C value="-0.00010079" /> + <D value="1.1286E-09" /> + <E value="2" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="391.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001265" /> + <B value="0.7796" /> + <C value="98.46" /> + <D value="0.0024692" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.043702" /> + <B value="-153.3" /> + <C value="-0.62199" /> + <D value="-0.0058162" /> + <E value="0.0000023649" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="391.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0006898" /> + <B value="0.5929" /> + <C value="623.5" /> + <D value="0.0039481" /> + <Tmin units="K" value="391.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0090309" /> + <B value="135.05" /> + <C value="-3.8737" /> + <D value="0.003953" /> + <E value="-0.0000095091" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="604" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="57646" /> + <B value="236.17" /> + <C value="-0.225" /> + <D value="0.000077151" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="1200.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.34" /> + <B value="2694.7" /> + <C value="-85.515" /> + <Tmin units="K" value="379.48" /> + <Tmax units="K" value="542.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="7.2231" /> + <B value="-0.06534" /> + <C value="0.000072292" /> + <Tmin units="K" value="216.2" /> + <Tmax units="K" value="391.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.33807" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.686395E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="474.9781" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="121.91" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0493" /> +<SpecificGravity name="Specific gravity" units="_" value="1.62992" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.34435" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.112737" /> +<UniquacR name="UNIQUAC r" units="_" value="4.177323" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.544" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.347734" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18501.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.112737" /> +<CAS name="CAS number" value="76-02-8" /> +<Smiles name="SMILES" value="ClC(Cl)(Cl)C(=O)Cl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1904" /> +<CompoundID name="Name" value="Hydrogen chloride" /> +<StructureFormula name="Structure" value="HCl" /> +<Family name="Family" value="77" /> +<CriticalTemperature name="Critical temperature" units="K" value="324.69" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8310000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.081" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.249" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="188.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="158.97" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="158.97" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="13521.9" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="36.461" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03028" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.126" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.09E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12190" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01602" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.231E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-9.53E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="186786" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2000000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.66635" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.86E+07" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="41.04" /> + <B value="-0.0070156" /> + <Tmin units="K" value="103.15" /> + <Tmax units="K" value="158.97" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.3619" /> + <B value="0.23301" /> + <C value="324.69" /> + <D value="0.25076" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="324.44" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="138.2562" /> + <B value="-4825.245" /> + <C value="-19.73669" /> + <D value="0.0000650759" /> + <E value="2" /> + <Tmin units="K" value="142.85" /> + <Tmax units="K" value="324.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.9563E+07" /> + <B value="-0.79988" /> + <C value="3.8907" /> + <D value="-4.9768" /> + <E value="2.2266" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="324.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10811" /> + <B value="1080.6" /> + <C value="-9.6311" /> + <D value="0.047728" /> + <E value="-0.000091003" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="158" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-53340" /> + <B value="265.92" /> + <C value="4.243" /> + <D value="0.058092" /> + <E value="-0.00013923" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="188.13" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29096.99" /> + <B value="-1271.123" /> + <C value="6.610209" /> + <D value="0.00378635" /> + <E value="-0.0000013094" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="1600" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.041738" /> + <B value="-31.981" /> + <C value="-2.0074" /> + <D value="-28.378" /> + <E value="43.867" /> + <Tmin units="K" value="159.05" /> + <Tmax units="K" value="1622.33" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-196.43" /> + <B value="5474.4" /> + <C value="31.068" /> + <D value="-0.000094243" /> + <E value="2" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="318.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.1969E-07" /> + <B value="0.66444" /> + <C value="177.83" /> + <D value="-3965.9" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.4993" /> + <B value="-113.3" /> + <C value="0.99185" /> + <D value="-0.0023549" /> + <E value="-0.0000033612" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="323.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0017816" /> + <B value="0.5013" /> + <C value="331.03" /> + <D value="3750.8" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="700" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0056361" /> + <B value="317.9" /> + <C value="-7.6858" /> + <D value="0.026562" /> + <E value="-0.00006761" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="324.65" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29475.76" /> + <B value="-3.761741" /> + <C value="0.00844854" /> + <D value="-2.58231E-06" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.410371" /> + <B value="-2300" /> + <C value="-13.8" /> + <Tmin units="K" value="281.9278" /> + <Tmax units="K" value="451.9278" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.854" /> + <B value="1925.3" /> + <C value="-1.5518" /> + <Tmin units="K" value="196.58" /> + <Tmax units="K" value="290.95" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.3436" /> + <B value="-0.038305" /> + <C value="0.000048386" /> + <Tmin units="K" value="158.97" /> + <Tmax units="K" value="318.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.11545" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.36E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="328" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="23.31" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.35497" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0125" /> +<SpecificGravity name="Specific gravity" units="_" value="0.854783" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1254" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.030563" /> +<UniquacR name="UNIQUAC r" units="_" value="1.056032" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.1" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.3766" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.121" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22003.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.030563" /> +<Umr name="UMR" > + <group id="218" value="1" /> + </Umr> +<CAS name="CAS number" value="7647-01-0" /> +<Smiles name="SMILES" value="Cl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="918" /> +<CompoundID name="Name" value="Chlorine" /> +<StructureFormula name="Structure" value="Cl2" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="417" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7700000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.124" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="239.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="172.12" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="172.12" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1366.04" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.905" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04536" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.073" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.7E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0241" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.81E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="222972" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6406000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.55192" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="29.476" /> + <B value="-4.0445E-09" /> + <Tmin units="K" value="113.15" /> + <Tmax units="K" value="122.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.8293" /> + <B value="0.25" /> + <C value="417.16" /> + <D value="0.26753" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="417.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="45.776" /> + <B value="-3292.7" /> + <C value="-3.7926" /> + <D value="0.0000049863" /> + <E value="2" /> + <Tmin units="K" value="169.02" /> + <Tmax units="K" value="417.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.9601E+07" /> + <B value="0.77334" /> + <C value="-1.0279" /> + <D value="0.93368" /> + <E value="-0.2926" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="416.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22198" /> + <B value="1876.1" /> + <C value="-22.303" /> + <D value="0.12569" /> + <E value="-0.00025585" /> + <Tmin units="K" value="19.81" /> + <Tmax units="K" value="164.99" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66547" /> + <B value="12488" /> + <C value="-246.3" /> + <D value="-2.7266" /> + <E value="-0.021518" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="239.12" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28958" /> + <B value="-398.03" /> + <C value="10.125" /> + <D value="-0.0010681" /> + <E value="3.8414E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.069476" /> + <B value="-70.479" /> + <C value="-4.3328" /> + <D value="1090.9" /> + <E value="-2256.3" /> + <Tmin units="K" value="208.6" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.351" /> + <B value="502.6" /> + <C value="0.30506" /> + <D value="-9.5237E-07" /> + <E value="2" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="333.72" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.5899E-07" /> + <B value="0.74273" /> + <C value="97.463" /> + <D value="-22.488" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.48743" /> + <B value="13.229" /> + <C value="-0.49371" /> + <D value="0.00052989" /> + <E value="-0.0000020491" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="410" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00096588" /> + <B value="0.54995" /> + <C value="434.26" /> + <D value="3605.9" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.082803" /> + <B value="-1.889" /> + <C value="-1.8585" /> + <D value="-0.0013422" /> + <E value="-4.1394E-07" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="404.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="25409" /> + <B value="44.655" /> + <C value="-0.067331" /> + <D value="0.000047334" /> + <E value="-1.2685E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.434" /> + <B value="2268.7" /> + <C value="-9.9047" /> + <Tmin units="K" value="255.79" /> + <Tmax units="K" value="374.7" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.8294" /> + <B value="-0.023375" /> + <C value="0.000031235" /> + <Tmin units="K" value="172.12" /> + <Tmax units="K" value="333.72" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13457" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.380459E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.0039" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="38.4" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.01934" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0185" /> +<SpecificGravity name="Specific gravity" units="_" value="1.41956" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0821999" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0455063" /> +<UniquacR name="UNIQUAC r" units="_" value="1.5887" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.524" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.59414" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.0547" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20120" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0455063" /> +<Umr name="UMR" > + <group id="207" value="1" /> + </Umr> +<CAS name="CAS number" value="7782-50-5" /> +<Smiles name="SMILES" value="ClCl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1907" /> +<CompoundID name="Name" value="Hydrogen iodide" /> +<StructureFormula name="Structure" value="HI" /> +<Family name="Family" value="77" /> +<CriticalTemperature name="Critical temperature" units="K" value="423.85" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8310000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1219" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.287" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="237.55" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="222.38" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="222.38" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="49326.4" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="127.912" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0507575" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.0380703" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.418E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17120" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02537" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.982E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.65E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1716000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="206481" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2872100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.55826" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.162E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="27.652" /> + <B value="1.0295E-08" /> + <Tmin units="K" value="78" /> + <Tmax units="K" value="87.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.29008" /> + <B value="0.10272" /> + <C value="423.85" /> + <D value="0.12802" /> + <Tmin units="K" value="222.38" /> + <Tmax units="K" value="422" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="48.208" /> + <B value="-3309.5" /> + <C value="-4.2202" /> + <D value="0.0000058868" /> + <E value="2" /> + <Tmin units="K" value="217.95" /> + <Tmax units="K" value="423.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.5057E+07" /> + <B value="2.4036" /> + <C value="-3.4166" /> + <D value="1.5877" /> + <E value="-0.0027034" /> + <Tmin units="K" value="222.38" /> + <Tmax units="K" value="416.26" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="12463" /> + <B value="747.87" /> + <C value="-6.2562" /> + <D value="0.02194" /> + <E value="-0.000024523" /> + <Tmin units="K" value="100.69" /> + <Tmax units="K" value="218" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47228" /> + <B value="657.18" /> + <C value="2.2493" /> + <D value="0.031778" /> + <E value="-0.000056365" /> + <Tmin units="K" value="222.37" /> + <Tmax units="K" value="237.81" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29070.86" /> + <B value="-1600.955" /> + <C value="9.445762" /> + <D value="0.000914155" /> + <E value="-4.506661E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-20.449" /> + <B value="-959.41" /> + <C value="4.2445" /> + <D value="-0.000095025" /> + <E value="2" /> + <Tmin units="K" value="222.38" /> + <Tmax units="K" value="242.89" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.6146E-07" /> + <B value="0.8587" /> + <C value="45.387" /> + <D value="-1595.3" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="650" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.2841" /> + <B value="21.17" /> + <C value="-1.299" /> + <D value="0.00096857" /> + <E value="-0.0000020056" /> + <Tmin units="K" value="225.19" /> + <Tmax units="K" value="420.42" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000042343" /> + <B value="0.89806" /> + <C value="44.783" /> + <D value="-39.662" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.05247" /> + <B value="5.663" /> + <C value="-2.1706" /> + <D value="-0.0013606" /> + <E value="-0.0000012045" /> + <Tmin units="K" value="222.38" /> + <Tmax units="K" value="413.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29521" /> + <B value="-4.9613" /> + <C value="0.013867" /> + <D value="-0.0000053438" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.158041" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="276.3722" /> + <Tmax units="K" value="446.3722" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.903" /> + <B value="1993.1" /> + <C value="-25.784" /> + <Tmin units="K" value="256.02" /> + <Tmax units="K" value="381.44" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-16.715" /> + <B value="0.095325" /> + <C value="-0.0002226" /> + <Tmin units="K" value="222.38" /> + <Tmax units="K" value="242.89" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13492" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.13E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="313" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="32.11" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0185" /> +<SpecificGravity name="Specific gravity" units="_" value="2.54382" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0359999" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0457176" /> +<UniquacR name="UNIQUAC r" units="_" value="1.6724" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.5928" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.0380703" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19866.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0457176" /> +<Umr name="UMR" > + <group id="220" value="1" /> + </Umr> +<CAS name="CAS number" value="10034-85-2" /> +<Smiles name="SMILES" value="I" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="902" /> +<CompoundID name="Name" value="Hydrogen" /> +<StructureFormula name="Structure" value="H2" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="33.19" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1313000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.064147" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.305" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="20.39" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="13.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="13.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7220" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="2.01588" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0285681" /> +<AcentricityFactor name="Acentric factor" units="_" value="-0.215993" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.708E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="6648" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.00632" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.43E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="130571" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="117100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.1252" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4182E+08" /> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.9613" /> + <B value="0.25981" /> + <C value="33.19" /> + <D value="0.19104" /> + <Tmin units="K" value="13.84" /> + <Tmax units="K" value="33.18" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="13.05" /> + <B value="-97.534" /> + <C value="1.0355" /> + <D value="0.00031816" /> + <E value="2" /> + <Tmin units="K" value="13.08" /> + <Tmax units="K" value="33.19" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1534700" /> + <B value="3.214" /> + <C value="-8.4567" /> + <D value="8.4646" /> + <E value="-2.8057" /> + <Tmin units="K" value="13.95" /> + <Tmax units="K" value="32.62" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5730" /> + <B value="-1.3847E-11" /> + <C value="1.1605E-12" /> + <D value="-1.2321E-13" /> + <E value="4.114E-15" /> + <Tmin units="K" value="13.95" /> + <Tmax units="K" value="23.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="14510" /> + <B value="-1191.1" /> + <C value="156.51" /> + <D value="-6.1773" /> + <E value="0.087907" /> + <Tmin units="K" value="13.84" /> + <Tmax units="K" value="32" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="3994.325" /> + <B value="-48.69006" /> + <C value="10.36209" /> + <D value="-0.000340144" /> + <E value="1.960333E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.02413" /> + <B value="-2.768" /> + <C value="-0.00051788" /> + <D value="2.2059E-07" /> + <E value="-3.1197E-08" /> + <Tmin units="K" value="16.6" /> + <Tmax units="K" value="431.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-32.531" /> + <B value="97.304" /> + <C value="5.9178" /> + <D value="-0.0031563" /> + <E value="2" /> + <Tmin units="K" value="13.84" /> + <Tmax units="K" value="33" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7916E-07" /> + <B value="0.68557" /> + <C value="-0.51413" /> + <D value="132.61" /> + <Tmin units="K" value="13.95" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.34238" /> + <B value="-4.3002" /> + <C value="-0.53814" /> + <D value="0.0011639" /> + <E value="-0.00021792" /> + <Tmin units="K" value="13.84" /> + <Tmax units="K" value="31" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0026851" /> + <B value="0.74366" /> + <C value="13.289" /> + <D value="-31.305" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1600" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.003232" /> + <B value="1.9865" /> + <C value="-5.0915" /> + <D value="-0.00046122" /> + <E value="-0.00062971" /> + <Tmin units="K" value="13.95" /> + <Tmax units="K" value="32.18" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="5" /> + <A value="23052.64" /> + <B value="33.74914" /> + <C value="-0.0639907" /> + <D value="0.000051023" /> + <E value="-1.37699E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.000284" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="18.072" /> + <B value="137.26" /> + <C value="0.53751" /> + <Tmin units="K" value="20.03" /> + <Tmax units="K" value="29.14" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-9.6512" /> + <B value="-0.067852" /> + <C value="-0.0003859" /> + <Tmin units="K" value="13.84" /> + <Tmax units="K" value="33" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.06424" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.105589E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="30.15782" /> +<RacketParameter name="Rackett parameter" units="_" value="0.3139" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="6.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0061" /> +<SpecificGravity name="Specific gravity" units="_" value="0.0698591" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.2324" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0285681" /> +<UniquacR name="UNIQUAC r" units="_" value="0.4092" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.5516" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.025891" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="6647.875" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.031" /> +<GCmethod name="PPR78" > + <group id="16" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="205" value="1" /> + </Umr> +<CAS name="CAS number" value="1333-74-0" /> +<Smiles name="SMILES" value="[H][H]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1921" /> +<CompoundID name="Name" value="Water" /> +<StructureFormula name="Structure" value="HOH" /> +<Family name="Family" value="84" /> +<CriticalTemperature name="Critical temperature" units="K" value="647.14" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2.2064E+07" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.05595" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="373.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="273.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="273.16" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="611.73" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="18.015" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.01807" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.344" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.15E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="47860" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.17E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01237" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.26E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.41814E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.2859E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="188724" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6001740" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0783" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="52.967" /> + <B value="-0.0075822" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="273.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="106" /> + <A value="32.51621" /> + <B value="-3.213004" /> + <C value="7.92411" /> + <D value="-7.359898" /> + <E value="2.703522" /> + <Tmin units="K" value="253.1" /> + <Tmax units="K" value="647.29" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.55502" /> + <B value="-7295.586" /> + <C value="-7.442448" /> + <D value="0.0000042881" /> + <E value="2" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="647.29" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.964E+07" /> + <B value="0.86515" /> + <C value="-1.1134" /> + <D value="0.67764" /> + <E value="-0.026925" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="647.28" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-262.51" /> + <B value="140.52" /> + <C value="-0.0000038869" /> + <D value="-1.1996E-08" /> + <E value="7.1879E-11" /> + <Tmin units="K" value="3.15" /> + <Tmax units="K" value="273.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75539" /> + <B value="-22297" /> + <C value="136.02" /> + <D value="-0.25622" /> + <E value="0.00018273" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="533.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33200" /> + <B value="-878.9001" /> + <C value="8.436956" /> + <D value="0.00207627" /> + <E value="-6.467085E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1600" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.01973" /> + <B value="-22.635" /> + <C value="-18.029" /> + <D value="-2747" /> + <E value="498.58" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-133.7" /> + <B value="6785.7" /> + <C value="18.47" /> + <D value="-0.000014736" /> + <E value="2" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="647.13" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.002327E-08" /> + <B value="0.934576" /> + <C value="195.6338" /> + <D value="-13045.99" /> + <Tmin units="K" value="273.16" /> + <Tmax units="K" value="1073.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-1.5697" /> + <B value="-55.141" /> + <C value="0.7832" /> + <D value="0.0011484" /> + <E value="-0.0000018151" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="633.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000065986" /> + <B value="1.3947" /> + <C value="59.478" /> + <D value="-15484" /> + <Tmin units="K" value="273.16" /> + <Tmax units="K" value="1073.15" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.031819" /> + <B value="167.09" /> + <C value="-3.6781" /> + <D value="0.0053717" /> + <E value="-0.0000084188" /> + <Tmin units="K" value="265.1" /> + <Tmax units="K" value="647.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="33444.62" /> + <B value="-5.799206" /> + <C value="0.0251681" /> + <D value="-0.0000143103" /> + <E value="2.76249E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="121" /> + <A value="1.78042" /> + <B value="28066.24" /> + <C value="-0.635922" /> + <D value="-0.0472309" /> + <E value="1" /> + <Tmin units="K" value="238" /> + <Tmax units="K" value="635" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.401" /> + <B value="3987.3" /> + <C value="-37.161" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="573.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.886" /> + <B value="-0.026811" /> + <C value="0.000020554" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="647.13" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.04357" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="2.52E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="775" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2338" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="13.11" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.58321" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00926" /> +<SpecificGravity name="Specific gravity" units="_" value="0.997986" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.65445" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0180674" /> +<UniquacR name="UNIQUAC r" units="_" value="0.92" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.4" /> +<UniquacQP name="UNIQUAC q'" units="_" value="1" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="1.243997" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.201789" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.54619" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.328" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="47812.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0180674" /> +<UnifacVLE name="UNIFAC" > + <group id="17" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="17" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="14" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="17" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="17" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="16" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="7732-18-5" /> +<Smiles name="SMILES" value="O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1922" /> +<CompoundID name="Name" value="Hydrogen sulfide" /> +<StructureFormula name="Structure" value="HSH" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="373.53" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8962910" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0985" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.284" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="212.8" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="187.68" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="187.68" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="23200" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="34.0809" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0438045" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.0941677" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.384E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18000" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.23E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01872" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.10256E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.063E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.344E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="205600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2376500" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.71153" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.18E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="35.215" /> + <B value="-8.5522E-16" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.3565" /> + <B value="0.25354" /> + <C value="373.53" /> + <D value="0.26514" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="373.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="48.34868" /> + <B value="-3078.428" /> + <C value="-4.229632" /> + <D value="6.844234E-06" /> + <E value="2" /> + <Tmin units="K" value="177.19" /> + <Tmax units="K" value="373.56" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.7198E+07" /> + <B value="0.69517" /> + <C value="-0.69951" /> + <D value="0.51422" /> + <E value="-0.11694" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="363.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14680" /> + <B value="1308" /> + <C value="-20.353" /> + <D value="0.18038" /> + <E value="-0.00052695" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="130" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68743" /> + <B value="-100800" /> + <C value="1016.4" /> + <D value="-3.3645" /> + <E value="0.0037533" /> + <Tmin units="K" value="187.67" /> + <Tmax units="K" value="370" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33121.9" /> + <B value="-869.6079" /> + <C value="9.605736" /> + <D value="0.00110059" /> + <E value="-3.859399E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.053996" /> + <B value="-21.785" /> + <C value="-7.6379" /> + <D value="493.56" /> + <E value="-1758.3" /> + <Tmin units="K" value="261.24" /> + <Tmax units="K" value="1866" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="7.527" /> + <B value="261.77" /> + <C value="-3.1833" /> + <D value="0.0000078743" /> + <E value="2" /> + <Tmin units="K" value="187.68" /> + <Tmax units="K" value="350" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4328E-08" /> + <B value="1.0455" /> + <C value="58.912" /> + <D value="-13329" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="573.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.078369" /> + <B value="-33.634" /> + <C value="-0.24641" /> + <D value="-0.0025463" /> + <E value="-0.0000049089" /> + <Tmin units="K" value="193.15" /> + <Tmax units="K" value="292.42" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.0611E-07" /> + <B value="1.8773" /> + <C value="-355.78" /> + <D value="45782" /> + <Tmin units="K" value="212.8" /> + <Tmax units="K" value="600" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.006184" /> + <B value="258.76" /> + <C value="-6.4137" /> + <D value="0.016755" /> + <E value="-0.000040713" /> + <Tmin units="K" value="187.68" /> + <Tmax units="K" value="363.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="31940" /> + <B value="1.436" /> + <C value="0.02432" /> + <D value="-0.00001176" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1400" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.158329" /> + <B value="-2900" /> + <C value="-17.4" /> + <Tmin units="K" value="263.0389" /> + <Tmax units="K" value="433.0389" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.576" /> + <B value="2013.6" /> + <C value="-12.348" /> + <Tmin units="K" value="224.47" /> + <Tmax units="K" value="334.4" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.3152" /> + <B value="-0.036018" /> + <C value="0.00004512" /> + <Tmin units="K" value="187.68" /> + <Tmax units="K" value="350" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0995289" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.49E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="343" /> +<RacketParameter name="Rackett parameter" units="_" value="0.285" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="27.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.77777" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0143" /> +<SpecificGravity name="Specific gravity" units="_" value="0.788408" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0941677" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0358604" /> +<UniquacR name="UNIQUAC r" units="_" value="1.234" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.241" /> +<UniquacQP name="UNIQUAC q'" units="_" value="1" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.010699" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.84234" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.0941677" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18000.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0358604" /> +<GCmethod name="PPR78" > + <group id="14" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="222" value="1" /> + </Umr> +<CAS name="CAS number" value="7783-06-4" /> +<Smiles name="SMILES" value="S " /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1911" /> +<CompoundID name="Name" value="Ammonia" /> +<StructureFormula name="Structure" value="NH3" /> +<Family name="Family" value="78" /> +<CriticalTemperature name="Critical temperature" units="K" value="405.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1.1353E+07" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.07247" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="239.82" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="195.41" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="195.41" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6111.09" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="17.031" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.02496" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.256" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="8.533E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24790" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.9E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0138" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.45E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.5898E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.64E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="192660" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5657000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.8625" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1683E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="47.973" /> + <B value="-1.0295E-08" /> + <Tmin units="K" value="194.15" /> + <Tmax units="K" value="203.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="4.0518" /> + <B value="0.27129" /> + <C value="405.4" /> + <D value="0.31349" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="405.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="62.8849" /> + <B value="-4136.862" /> + <C value="-6.320663" /> + <D value="9.203947E-06" /> + <E value="2" /> + <Tmin units="K" value="191.24" /> + <Tmax units="K" value="406.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.4542E+07" /> + <B value="-1.3178" /> + <C value="4.7194" /> + <D value="-5.4808" /> + <E value="2.4196" /> + <Tmin units="K" value="195.41" /> + <Tmax units="K" value="403.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5983.8" /> + <B value="380.66" /> + <C value="-0.59542" /> + <D value="-0.00029099" /> + <E value="0.0000049048" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="190" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77659" /> + <B value="-45330" /> + <C value="445.74" /> + <D value="-1.4197" /> + <E value="0.0015508" /> + <Tmin units="K" value="195.45" /> + <Tmax units="K" value="401.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33239" /> + <B value="-913.64" /> + <C value="10.802" /> + <D value="0.00021047" /> + <E value="-4.1739E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.022146" /> + <B value="-24.138" /> + <C value="-4.7806" /> + <D value="-283.84" /> + <E value="438.72" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="700" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-39.742" /> + <B value="1486.5" /> + <C value="4.7749" /> + <D value="-0.000015796" /> + <E value="2" /> + <Tmin units="K" value="195.41" /> + <Tmax units="K" value="398.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000000459" /> + <B value="0.96936" /> + <C value="48.366" /> + <D value="-2671.4" /> + <Tmin units="K" value="194.6" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.95309" /> + <B value="14.684" /> + <C value="0.56768" /> + <D value="-0.00028968" /> + <E value="-0.0000019238" /> + <Tmin units="K" value="195.41" /> + <Tmax units="K" value="400.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000016165" /> + <B value="1.3146" /> + <C value="75.168" /> + <D value="-8202.1" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="900" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01195" /> + <B value="209.99" /> + <C value="-5.1813" /> + <D value="0.011762" /> + <E value="-0.000027715" /> + <Tmin units="K" value="195.41" /> + <Tmax units="K" value="405.55" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="35237" /> + <B value="-35.045" /> + <C value="0.1697" /> + <D value="-0.00017677" /> + <E value="6.3273E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="4.496581" /> + <B value="-2921.581" /> + <C value="-67.15132" /> + <Tmin units="K" value="203" /> + <Tmax units="K" value="405" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.41" /> + <B value="2389.4" /> + <C value="-20.094" /> + <Tmin units="K" value="245.37" /> + <Tmax units="K" value="363.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.4864" /> + <B value="-0.018932" /> + <C value="0.000013325" /> + <Tmin units="K" value="195.41" /> + <Tmax units="K" value="398.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.07011" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.15E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="358" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="20.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.15459" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0108" /> +<SpecificGravity name="Specific gravity" units="_" value="0.616067" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.26199" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0249801" /> +<UniquacR name="UNIQUAC r" units="_" value="0.9097" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.98" /> +<UniquacQP name="UNIQUAC q'" units="_" value="1" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.975515" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.087598" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.78649" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2517" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="29224.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0249801" /> +<Umr name="UMR" > + <group id="223" value="1" /> + </Umr> +<CAS name="CAS number" value="7664-41-7" /> +<Smiles name="SMILES" value="N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="919" /> +<CompoundID name="Name" value="Neon" /> +<StructureFormula name="Structure" value="Ne" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="44.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2653000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0417" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.3" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="27.09" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="24.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="24.56" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="43300" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="20.1797" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0167622" /> +<AcentricityFactor name="Acentric factor" units="_" value="-0.0395988" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="9440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01033" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.94E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="146219" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="328100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.41453" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="74.691" /> + <B value="-2.7704E-15" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="7.3718" /> + <B value="0.3067" /> + <C value="44.4" /> + <D value="0.2786" /> + <Tmin units="K" value="24.56" /> + <Tmax units="K" value="44.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="29.459" /> + <B value="-269.41" /> + <C value="-2.5349" /> + <D value="0.00051726" /> + <E value="2" /> + <Tmin units="K" value="23.45" /> + <Tmax units="K" value="44.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1420900" /> + <B value="-0.63029" /> + <C value="-0.0022325" /> + <D value="1.6268" /> + <E value="-0.7611" /> + <Tmin units="K" value="24.54" /> + <Tmax units="K" value="44" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29948" /> + <B value="-243.96" /> + <C value="32.083" /> + <D value="-0.79445" /> + <E value="0.01023" /> + <Tmin units="K" value="24.56" /> + <Tmax units="K" value="40" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="20786" /> + <B value="-1728.5" /> + <C value="-21.855" /> + <D value="0.0020512" /> + <E value="2.1139E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.015332" /> + <B value="-1.1833" /> + <C value="-0.0082949" /> + <D value="0.0010901" /> + <E value="-0.00047018" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1332" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-83.002" /> + <B value="434.94" /> + <C value="18.35" /> + <D value="-0.0034996" /> + <E value="2" /> + <Tmin units="K" value="25.09" /> + <Tmax units="K" value="44.13" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.6731E-07" /> + <B value="0.65634" /> + <C value="5.8941" /> + <D value="175.84" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.49811" /> + <B value="-1.8025" /> + <C value="-0.49257" /> + <D value="0.0090166" /> + <E value="-0.00024023" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="44" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0011717" /> + <B value="0.66099" /> + <C value="12.109" /> + <D value="-70.155" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013077" /> + <B value="-9.4638" /> + <C value="-2.5288" /> + <D value="-0.052153" /> + <E value="0.00036172" /> + <Tmin units="K" value="24" /> + <Tmax units="K" value="43.36" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="20772.31" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.000127" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="18.782" /> + <B value="165.29" /> + <C value="-4.297" /> + <Tmin units="K" value="26.65" /> + <Tmax units="K" value="39.18" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-7.0259" /> + <B value="-0.062253" /> + <C value="-0.00034802" /> + <Tmin units="K" value="25.09" /> + <Tmax units="K" value="44.13" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0551691" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="2.744173E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="38.01305" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="5.98" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00444" /> +<SpecificGravity name="Specific gravity" units="_" value="1.20168" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.0413762" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0167622" /> +<UniquacR name="UNIQUAC r" units="_" value="0.680949" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.776" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.0413762" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="9417.34" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0167622" /> +<Umr name="UMR" > + <group id="202" value="1" /> + </Umr> +<CAS name="CAS number" value="7440-01-9" /> +<Smiles name="SMILES" value="[Ne]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1903" /> +<CompoundID name="Name" value="Nitric acid" /> +<StructureFormula name="Structure" value="HNO3" /> +<Family name="Family" value="77" /> +<CriticalTemperature name="Critical temperature" units="K" value="520" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6890100" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.145" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.231" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="356.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="231.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="231.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="60.7682" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="63.0128" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.041734" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.714406" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.2491E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29610" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.24E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02486" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.91E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.343E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-7.401E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="266370" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.047E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.1998" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="1.34E+07" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="30.073" /> + <B value="-1.103E-09" /> + <Tmin units="K" value="231.55" /> + <Tmax units="K" value="241.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="6.9293" /> + <B value="0.47274" /> + <C value="520" /> + <D value="0.49837" /> + <Tmin units="K" value="231.55" /> + <Tmax units="K" value="373.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="26.654" /> + <B value="-5017.1" /> + <C value="-0.036699" /> + <D value="-0.0000064771" /> + <E value="2" /> + <Tmin units="K" value="231.55" /> + <Tmax units="K" value="376.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.01E+07" /> + <B value="0.68707" /> + <C value="-0.0019914" /> + <D value="0.0028792" /> + <E value="-0.0014403" /> + <Tmin units="K" value="231.55" /> + <Tmax units="K" value="359.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15807" /> + <B value="1147" /> + <C value="-8.2333" /> + <D value="0.029082" /> + <E value="-0.000034574" /> + <Tmin units="K" value="22.94" /> + <Tmax units="K" value="225.42" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="111110" /> + <B value="-611.57" /> + <C value="-2.7202" /> + <D value="0.014286" /> + <E value="-0.000033905" /> + <Tmin units="K" value="238.57" /> + <Tmax units="K" value="302.89" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32639" /> + <B value="-463.06" /> + <C value="11.547" /> + <D value="-0.00011018" /> + <E value="4.1801E-09" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="264.29" /> + <B value="-7985" /> + <C value="-44.099" /> + <D value="0.000074947" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="367.9" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.2234E-07" /> + <B value="0.72283" /> + <C value="140.72" /> + <D value="-0.0025913" /> + <Tmin units="K" value="231.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.15591" /> + <B value="-186.43" /> + <C value="-2.2714" /> + <D value="0.0033214" /> + <E value="-0.0000018932" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="433.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00063365" /> + <B value="0.72057" /> + <C value="645.24" /> + <D value="0.005306" /> + <Tmin units="K" value="356.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.0024017" /> + <B value="-360.8" /> + <C value="0.85285" /> + <D value="-0.011656" /> + <E value="0.00000622" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="313.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="17609.83" /> + <B value="143.171" /> + <C value="-0.0711401" /> + <D value="0" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.093" /> + <B value="3202.8" /> + <C value="-52.952" /> + <Tmin units="K" value="313.15" /> + <Tmax units="K" value="376.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.56421" /> + <B value="-0.038177" /> + <C value="0.000041918" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="367.9" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13222" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.688965E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="173.748" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="25.18" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-5.603" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0241" /> +<SpecificGravity name="Specific gravity" units="_" value="1.52364" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.71438" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.041734" /> +<UniquacR name="UNIQUAC r" units="_" value="1.638761" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.564" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="8.661" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.714406" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="29605.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.041734" /> +<CAS name="CAS number" value="7697-37-2" /> +<Smiles name="SMILES" value="ON(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="912" /> +<CompoundID name="Name" value="Nitric oxide" /> +<StructureFormula name="Structure" value="NO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="180" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6480000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.058" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="121.38" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="112.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="109.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="21890" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="30.006" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.02344" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.582" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.488E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23120" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.1E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0139" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.46487E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="9.025E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.657E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="210600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2301000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3447" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.02489E+07" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="52.715" /> + <B value="-0.013637" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="109.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.1354" /> + <B value="0.19686" /> + <C value="180.16" /> + <D value="0.15443" /> + <Tmin units="K" value="109.5" /> + <Tmax units="K" value="180.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="98.67523" /> + <B value="-3011.477" /> + <C value="-13.21121" /> + <D value="0.000072078" /> + <E value="2" /> + <Tmin units="K" value="106.16" /> + <Tmax units="K" value="180.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.4721E+07" /> + <B value="2.2365" /> + <C value="-5.8672" /> + <D value="6.8169" /> + <E value="-2.7529" /> + <Tmin units="K" value="109.5" /> + <Tmax units="K" value="176.43" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38756" /> + <B value="-323.94" /> + <C value="15.685" /> + <D value="-0.060412" /> + <E value="0.00033434" /> + <Tmin units="K" value="109.5" /> + <Tmax units="K" value="150" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29831.89" /> + <B value="-2622.96" /> + <C value="12.94433" /> + <D value="-0.00260975" /> + <E value="6.261468E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.019784" /> + <B value="-8.5287" /> + <C value="-0.2596" /> + <D value="0.022481" /> + <E value="-0.1424" /> + <Tmin units="K" value="90.15" /> + <Tmax units="K" value="901.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-50.098" /> + <B value="734.63" /> + <C value="8.0267" /> + <D value="-0.00017996" /> + <E value="2" /> + <Tmin units="K" value="109.15" /> + <Tmax units="K" value="180.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010289" /> + <B value="0.55954" /> + <C value="89.353" /> + <D value="515.43" /> + <Tmin units="K" value="110" /> + <Tmax units="K" value="1773.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.85384" /> + <B value="4.7868" /> + <C value="-0.010049" /> + <D value="0.0010454" /> + <E value="-0.0000086044" /> + <Tmin units="K" value="81" /> + <Tmax units="K" value="176.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00046657" /> + <B value="0.73353" /> + <C value="58.917" /> + <D value="-625.75" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="750" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0028436" /> + <B value="551.06" /> + <C value="-17.017" /> + <D value="0.13002" /> + <E value="-0.00047689" /> + <Tmin units="K" value="109.5" /> + <Tmax units="K" value="176.43" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="37698" /> + <B value="-63.556" /> + <C value="0.17178" /> + <D value="-0.00017926" /> + <E value="6.7015E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.389" /> + <B value="1041.3" /> + <C value="-25.5" /> + <Tmin units="K" value="110.7" /> + <Tmax units="K" value="161.56" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-6.7207" /> + <B value="0.0029181" /> + <C value="-0.00012236" /> + <Tmin units="K" value="109.15" /> + <Tmax units="K" value="180.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0665" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.794133E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="81.09816" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="10.65" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00897" /> +<SpecificGravity name="Specific gravity" units="_" value="0.0713227" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5896" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0234267" /> +<UniquacR name="UNIQUAC r" units="_" value="0.9163" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.9859" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.582944" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23117.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0234267" /> +<GCmethod name="PPR78" > + <group id="27" value="1" /> + </GCmethod> +<CAS name="CAS number" value="10102-43-9" /> +<Smiles name="SMILES" value="[N]=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="900" /> +<CompoundID name="Name" value="Nitrogen dioxide" /> +<StructureFormula name="Structure" value="ONO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="431.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1.01325E+07" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.08249" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.233" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="294.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="261.9" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="261.9" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18728.3" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="46.0055" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.031997" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.851088" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.431E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="33390" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.05E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01598" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.827E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.318E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.1328E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="239920" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.465E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.21704" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.30954E+07" /> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.2179" /> + <B value="0.22994" /> + <C value="431.38" /> + <D value="0.19006" /> + <Tmin units="K" value="261.9" /> + <Tmax units="K" value="431.37" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="18.404" /> + <B value="-3508.6" /> + <C value="0.81255" /> + <D value="0.0000049983" /> + <E value="2" /> + <Tmin units="K" value="252.77" /> + <Tmax units="K" value="431.37" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.37E+07" /> + <B value="0.3" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="291.15" /> + <Tmax units="K" value="431.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="14.968" /> + <B value="997.55" /> + <C value="-5.6124" /> + <D value="0.014033" /> + <E value="-0.000013158" /> + <Tmin units="K" value="261.95" /> + <Tmax units="K" value="271.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77435" /> + <B value="432.69" /> + <C value="5.3737" /> + <D value="0.020804" /> + <E value="-0.000021695" /> + <Tmin units="K" value="261" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32962.96" /> + <B value="-578.7755" /> + <C value="10.44921" /> + <D value="0.0000793322" /> + <E value="-5.181036E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-311.49" /> + <B value="10041" /> + <C value="49.027" /> + <D value="-0.00010518" /> + <E value="2" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2078E-08" /> + <B value="1.1399" /> + <C value="-382.56" /> + <D value="78187" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11611" /> + <B value="127610" /> + <C value="-1409.1" /> + <D value="5.1777" /> + <E value="-0.0063738" /> + <Tmin units="K" value="270" /> + <Tmax units="K" value="350" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.070851" /> + <B value="-0.2143" /> + <C value="-1258" /> + <D value="429500" /> + <Tmin units="K" value="420" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.093346" /> + <B value="-80.091" /> + <C value="-1.095" /> + <D value="-0.0026037" /> + <E value="2.0771E-07" /> + <Tmin units="K" value="261.9" /> + <Tmax units="K" value="422.24" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29053.13" /> + <B value="34.51315" /> + <C value="-0.00987307" /> + <D value="-7.237807E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="27.248" /> + <B value="5290" /> + <C value="42.102" /> + <Tmin units="K" value="264.04" /> + <Tmax units="K" value="386.61" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-8.1207" /> + <B value="0.013877" /> + <C value="-0.000042964" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0945914" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.665358E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="148.6014" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="16.76" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.9491" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0129" /> +<SpecificGravity name="Specific gravity" units="_" value="1.46976" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.86339" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0317854" /> +<UniquacR name="UNIQUAC r" units="_" value="1.053395" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.1308" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.29742" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.851088" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="33494.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0317854" /> +<CAS name="CAS number" value="10102-44-0" /> +<Smiles name="SMILES" value="O=[N]=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="905" /> +<CompoundID name="Name" value="Nitrogen" /> +<StructureFormula name="Structure" value="N2" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="126.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3398000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0901" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.289" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="77.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="63.149" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="63.149" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="12520" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="28.014" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03484" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.037" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.471E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="9082" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0158" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.72E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="191500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="720000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.54268" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="37.87" /> + <B value="-0.06027" /> + <Tmin units="K" value="20.65" /> + <Tmax units="K" value="63.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.435" /> + <B value="0.25137" /> + <C value="126.27" /> + <D value="0.249" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="126.26" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="42.32946" /> + <B value="-965.9771" /> + <C value="-4.321774" /> + <D value="0.0000797271" /> + <E value="2" /> + <Tmin units="K" value="60.81" /> + <Tmax units="K" value="126.26" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.7284E+07" /> + <B value="7.8021" /> + <C value="-19.125" /> + <D value="19.518" /> + <E value="-7.5428" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="126.26" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="383890" /> + <B value="-28798" /> + <C value="875.74" /> + <D value="-11.589" /> + <E value="0.057106" /> + <Tmin units="K" value="32.8" /> + <Tmax units="K" value="63" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55135" /> + <B value="217.45" /> + <C value="-0.9071" /> + <D value="0.05327" /> + <E value="0.00024166" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="115" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29103.63" /> + <B value="-2305.946" /> + <C value="11.31935" /> + <D value="-0.00100557" /> + <E value="1.706099E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.043512" /> + <B value="-13.524" /> + <C value="-0.091223" /> + <D value="0.10229" /> + <E value="-0.078721" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="1400" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="3.4358" /> + <B value="-24.706" /> + <C value="-2.6748" /> + <D value="-0.000041603" /> + <E value="2" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="125" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.6051E-07" /> + <B value="0.65049" /> + <C value="5.8019" /> + <D value="2822.7" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="1970" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.21743" /> + <B value="10.383" /> + <C value="-1.0631" /> + <D value="0.00036245" /> + <E value="-0.000023265" /> + <Tmin units="K" value="60" /> + <Tmax units="K" value="124" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0003395" /> + <B value="0.76921" /> + <C value="19.592" /> + <D value="293.93" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0025409" /> + <B value="96.836" /> + <C value="-7.6473" /> + <D value="0.05313" /> + <E value="-0.00036553" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="126.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29425" /> + <B value="-2.1701" /> + <C value="0.00058201" /> + <D value="0.000013054" /> + <E value="-8.2313E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.00058" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.455" /> + <B value="682.85" /> + <C value="-0.86615" /> + <Tmin units="K" value="76" /> + <Tmax units="K" value="112.93" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-5.5907" /> + <B value="-0.045786" /> + <C value="0.000062538" /> + <Tmin units="K" value="63.15" /> + <Tmax units="K" value="125" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0901499" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.710301E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="94.45061" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2906" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="18.5" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0107" /> +<SpecificGravity name="Specific gravity" units="_" value="0.806374" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0357998" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0346723" /> +<UniquacR name="UNIQUAC r" units="_" value="1.0415" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.088" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.011016" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.045" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="9081.94" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0346723" /> +<GCmethod name="PPR78" > + <group id="13" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="209" value="1" /> + </Umr> +<CAS name="CAS number" value="7727-37-9" /> +<Smiles name="SMILES" value="N#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="899" /> +<CompoundID name="Name" value="Nitrous oxide" /> +<StructureFormula name="Structure" value="NON" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="309.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7255000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.097" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="184.67" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="182.33" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="182.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="87850" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="44.013" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0359" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.162" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.537E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="8275" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.57E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0189" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.12637E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="8.205E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.0416E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="219850" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6539000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.72733" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.20482E+07" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="36.489" /> + <B value="-3.8239E-08" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="87.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.0978" /> + <B value="0.2338" /> + <C value="309.6" /> + <D value="0.25899" /> + <Tmin units="K" value="182.3" /> + <Tmax units="K" value="309.55" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="50.69662" /> + <B value="-2836.473" /> + <C value="-4.609937" /> + <D value="7.237315E-06" /> + <E value="2" /> + <Tmin units="K" value="179.17" /> + <Tmax units="K" value="309.57" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.585559E+07" /> + <B value="0.982629" /> + <C value="-2.292314" /> + <D value="3.369827" /> + <E value="-1.65657" /> + <Tmin units="K" value="182.3" /> + <Tmax units="K" value="309.57" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15429" /> + <B value="1311.3" /> + <C value="-11.544" /> + <D value="0.047904" /> + <E value="-0.000064108" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="180" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="72525" /> + <B value="232.93" /> + <C value="2.2666" /> + <D value="0.037329" /> + <E value="-0.000055304" /> + <Tmin units="K" value="182.3" /> + <Tmax units="K" value="200" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28650" /> + <B value="-400.03" /> + <C value="10.5" /> + <D value="0.00014292" /> + <E value="-6.728E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.043828" /> + <B value="-34.614" /> + <C value="-1.5496" /> + <D value="-7.0657" /> + <E value="0.77444" /> + <Tmin units="K" value="154.79" /> + <Tmax units="K" value="1773.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.876" /> + <B value="472.99" /> + <C value="0.14659" /> + <D value="-0.000013815" /> + <E value="2" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="283.09" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000020512" /> + <B value="0.47044" /> + <C value="305.02" /> + <D value="-521.81" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1773.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10112" /> + <B value="-5274.1" /> + <C value="16.778" /> + <D value="-0.037729" /> + <E value="-0.000048678" /> + <Tmin units="K" value="277.59" /> + <Tmax units="K" value="287.09" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.001121" /> + <B value="0.66298" /> + <C value="524.68" /> + <D value="7332.7" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012364" /> + <B value="-124.21" /> + <C value="-1.4299" /> + <D value="-0.0041148" /> + <E value="-0.000013653" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="309.57" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="26315" /> + <B value="28.278" /> + <C value="0.08223" /> + <D value="-0.00015631" /> + <E value="7.3999E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.381181" /> + <B value="-800" /> + <C value="-4.8" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.613" /> + <B value="1311.9" /> + <C value="-40.474" /> + <Tmin units="K" value="187.55" /> + <Tmax units="K" value="276.08" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.4961" /> + <B value="-0.022349" /> + <C value="0.000016718" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="283.09" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0979999" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.071681E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="188.7555" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="35.9" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.64292" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0142" /> +<SpecificGravity name="Specific gravity" units="_" value="0.81688" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1691" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.036002" /> +<UniquacR name="UNIQUAC r" units="_" value="1.238" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.2442" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.9128" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.140894" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20308" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.036002" /> +<CAS name="CAS number" value="10024-97-2" /> +<Smiles name="SMILES" value="[O-][N+]#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="901" /> +<CompoundID name="Name" value="Oxygen" /> +<StructureFormula name="Structure" value="O2" /> +<Family name="Family" value="74" /> +<CriticalTemperature name="Critical temperature" units="K" value="154.58" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5043000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.07337" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.288" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="90.17" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="54.361" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="54.361" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="150" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="31.999" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.02785" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.022" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.8E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="8182" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.013" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.35E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="205043" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="444000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.51298" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="44.552" /> + <B value="-4.4857E-08" /> + <Tmin units="K" value="20.65" /> + <Tmax units="K" value="30.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.6097" /> + <B value="0.23614" /> + <C value="154.78" /> + <D value="0.23695" /> + <Tmin units="K" value="54.35" /> + <Tmax units="K" value="154.77" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="40.55487" /> + <B value="-1120.543" /> + <C value="-3.776114" /> + <D value="0.0000485344" /> + <E value="2" /> + <Tmin units="K" value="54.35" /> + <Tmax units="K" value="154.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.0672E+07" /> + <B value="1.5661" /> + <C value="-3.4356" /> + <D value="3.5416" /> + <E value="-1.2718" /> + <Tmin units="K" value="54.36" /> + <Tmax units="K" value="154.58" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15381" /> + <B value="1601.9" /> + <C value="-10.968" /> + <D value="0.24187" /> + <E value="-0.0020734" /> + <Tmin units="K" value="13.46" /> + <Tmax units="K" value="43.78" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="53393" /> + <B value="-1966.4" /> + <C value="48.21" /> + <D value="-0.31631" /> + <E value="0.0010466" /> + <Tmin units="K" value="54.36" /> + <Tmax units="K" value="145" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29061.62" /> + <B value="-1470.897" /> + <C value="11.10778" /> + <D value="-0.00128484" /> + <E value="3.183122E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.039522" /> + <B value="-15.729" /> + <C value="-0.082121" /> + <D value="0.012408" /> + <E value="-0.0087531" /> + <Tmin units="K" value="77.29" /> + <Tmax units="K" value="1200" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-5.2319" /> + <B value="116.13" /> + <C value="-1.0315" /> + <D value="0.0000034376" /> + <E value="2" /> + <Tmin units="K" value="54.36" /> + <Tmax units="K" value="150" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.0134E-07" /> + <B value="0.60321" /> + <C value="56.09" /> + <D value="1584.9" /> + <Tmin units="K" value="54.35" /> + <Tmax units="K" value="1950" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.19654" /> + <B value="-10.535" /> + <C value="-0.46717" /> + <D value="-0.0052064" /> + <E value="-3.3418E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="150" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0004508" /> + <B value="0.74544" /> + <C value="58.278" /> + <D value="-562.62" /> + <Tmin units="K" value="60" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0062662" /> + <B value="17.53" /> + <C value="-3.9173" /> + <D value="0.0058473" /> + <E value="-0.000091613" /> + <Tmin units="K" value="54.35" /> + <Tmax units="K" value="154.58" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="30182" /> + <B value="-14.916" /> + <C value="0.054709" /> + <D value="-0.00004997" /> + <E value="1.4883E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.000494" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.836" /> + <B value="842.12" /> + <C value="0.35556" /> + <Tmin units="K" value="92.87" /> + <Tmax units="K" value="138.76" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.5492" /> + <B value="-0.061584" /> + <C value="0.00019142" /> + <Tmin units="K" value="54.36" /> + <Tmax units="K" value="150" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0737899" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.479206E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="114.2561" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2908" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="16.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00953" /> +<SpecificGravity name="Specific gravity" units="_" value="1.13768" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0297998" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0280225" /> +<UniquacR name="UNIQUAC r" units="_" value="0.857" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.94" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.019" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="8181.93" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0280225" /> +<GCmethod name="PPR78" > + <group id="26" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="210" value="1" /> + </Umr> +<CAS name="CAS number" value="7782-44-7" /> +<Smiles name="SMILES" value="O=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="910" /> +<CompoundID name="Name" value="Sulfur dioxide" /> +<StructureFormula name="Structure" value="OSO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="430.75" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7884100" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.122" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="263.13" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="200" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="197.67" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1674.39" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="64.0638" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04688" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.245381" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.66E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12270" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.44E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02573" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.03E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.9684E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.0012E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="248100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7401000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86399" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="32.096" /> + <B value="-0.018032" /> + <Tmin units="K" value="79.07" /> + <Tmax units="K" value="197.67" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.8477" /> + <B value="0.24254" /> + <C value="430.75" /> + <D value="0.27051" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="430.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="53.52766" /> + <B value="-4260.124" /> + <C value="-4.670429" /> + <D value="0.0000030272" /> + <E value="2" /> + <Tmin units="K" value="195.12" /> + <Tmax units="K" value="430.75" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.8914E+07" /> + <B value="1.8091" /> + <C value="-2.9053" /> + <D value="2.2271" /> + <E value="-0.64793" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="430.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22618" /> + <B value="1707.9" /> + <C value="-16.235" /> + <D value="0.074564" /> + <E value="-0.00012295" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="197.68" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86911" /> + <B value="53691" /> + <C value="-599.94" /> + <D value="2.2025" /> + <E value="-0.0025885" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="350" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33406" /> + <B value="-516.38" /> + <C value="10.524" /> + <D value="0.000013143" /> + <E value="-6.1535E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.06722" /> + <B value="-59.185" /> + <C value="-7.1935" /> + <D value="-46.116" /> + <E value="-332.32" /> + <Tmin units="K" value="215.4" /> + <Tmax units="K" value="1723.2" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="50.887" /> + <B value="-1574" /> + <C value="-9.4517" /> + <D value="1.5898E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000012144" /> + <B value="0.53923" /> + <C value="315.41" /> + <D value="-2659.7" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="1250" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.21664" /> + <B value="-2.2484" /> + <C value="-0.50659" /> + <D value="-0.0009424" /> + <E value="-0.0000010218" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="23.316" /> + <B value="-0.95324" /> + <C value="-1567.4" /> + <D value="1330100" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="900" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011604" /> + <B value="175.94" /> + <C value="-4.6965" /> + <D value="0.008615" /> + <E value="-0.000020963" /> + <Tmin units="K" value="197.67" /> + <Tmax units="K" value="430.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29454" /> + <B value="40.762" /> + <C value="-0.015859" /> + <D value="0.0000004275" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.87311" /> + <B value="-7500" /> + <C value="-45" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.673" /> + <B value="2268.2" /> + <C value="-39.619" /> + <Tmin units="K" value="259.01" /> + <Tmax units="K" value="381.68" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.4294" /> + <B value="-0.011984" /> + <C value="-0.0000026289" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.12522" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.04E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="347" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="41.8" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.27539" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0181" /> +<SpecificGravity name="Specific gravity" units="_" value="1.39556" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.256" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0438228" /> +<UniquacR name="UNIQUAC r" units="_" value="1.6961" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.612" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.1906" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2462" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12272.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0438228" /> +<GCmethod name="PPR78" > + <group id="25" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="216" value="1" /> + </Umr> +<CAS name="CAS number" value="7446-09-5" /> +<Smiles name="SMILES" value="O=[S]=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="911" /> +<CompoundID name="Name" value="Sulfur trioxide" /> +<StructureFormula name="Structure" value="SO3" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="490.85" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8210000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.127" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="317.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="289.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="289.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="21130" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="80.0632" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0420954" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.42396" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.189E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="31130" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03254" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.93094E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.9572E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.7095E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="256510" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7532000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1122" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="1.422E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="28.604" /> + <B value="2.2061E-09" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="182.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.6186" /> + <B value="0.20129" /> + <C value="490.85" /> + <D value="0.42123" /> + <Tmin units="K" value="289.95" /> + <Tmax units="K" value="490.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="351.6001" /> + <B value="-18247.39" /> + <C value="-49.77065" /> + <D value="0.0000409297" /> + <E value="2" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="490.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.1339E+07" /> + <B value="0.77728" /> + <C value="-0.42427" /> + <D value="0.68287" /> + <E value="-0.4608" /> + <Tmin units="K" value="289.94" /> + <Tmax units="K" value="490.85" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="136.4" /> + <B value="10046" /> + <C value="-51.148" /> + <D value="0.11574" /> + <E value="-0.000098203" /> + <Tmin units="K" value="289.95" /> + <Tmax units="K" value="299.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="258090" /> + <B value="-3271.8" /> + <C value="-8.4929" /> + <D value="0.0035868" /> + <E value="-0.000028801" /> + <Tmin units="K" value="303.15" /> + <Tmax units="K" value="312.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32986" /> + <B value="-404.97" /> + <C value="11.171" /> + <D value="-0.000087925" /> + <E value="-8.9809E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.085136" /> + <B value="-80.336" /> + <C value="-11.216" /> + <D value="-300.69" /> + <E value="-904.24" /> + <Tmin units="K" value="245.4" /> + <Tmax units="K" value="1785.4" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-260.71" /> + <B value="11505" /> + <C value="38.839" /> + <D value="-0.000061621" /> + <E value="2" /> + <Tmin units="K" value="289.95" /> + <Tmax units="K" value="329.14" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010033" /> + <B value="0.54515" /> + <C value="135.63" /> + <D value="19402" /> + <Tmin units="K" value="198.15" /> + <Tmax units="K" value="694.19" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.021077" /> + <B value="585.52" /> + <C value="-5.8227" /> + <D value="0.016099" /> + <E value="-0.000027318" /> + <Tmin units="K" value="282.51" /> + <Tmax units="K" value="481.47" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.1717" /> + <B value="-0.2465" /> + <C value="2002.7" /> + <D value="1327100" /> + <Tmin units="K" value="317.9" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010614" /> + <B value="342.37" /> + <C value="-5.975" /> + <D value="0.012246" /> + <E value="-0.000021992" /> + <Tmin units="K" value="289.95" /> + <Tmax units="K" value="490.85" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24221" /> + <B value="110.09" /> + <C value="-0.076359" /> + <D value="0.000018362" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.750077" /> + <B value="-1800" /> + <C value="-10.8" /> + <Tmin units="K" value="275.2611" /> + <Tmax units="K" value="445.2611" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.098" /> + <B value="1473.6" /> + <C value="-145.67" /> + <Tmin units="K" value="297.45" /> + <Tmax units="K" value="437.98" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="13.354" /> + <B value="-0.096392" /> + <C value="0.00010215" /> + <Tmin units="K" value="289.95" /> + <Tmax units="K" value="329.14" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.12556" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.834275E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="234.1028" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="41.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.5483" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0183" /> +<SpecificGravity name="Specific gravity" units="_" value="1.88018" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.42396" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0420954" /> +<UniquacR name="UNIQUAC r" units="_" value="2.145023" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.972376" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="14.303" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.42396" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="31130" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0420954" /> +<CAS name="CAS number" value="7446-11-9" /> +<Smiles name="SMILES" value="O=S(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1521" /> +<CompoundID name="Name" value="Chloroform" /> +<StructureFormula name="Structure" value="CHCl3" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="536.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5500000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.24" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.296" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="334.33" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="209.63" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="209.63" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="68.1479" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="119.377" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08068" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.226" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.249E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0435" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.03E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.029E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-7.01E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="295600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9540000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.80821" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.8E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.968" /> + <B value="-0.0028604" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="209.63" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53556" /> + <B value="0.18404" /> + <C value="536.5" /> + <D value="0.18541" /> + <Tmin units="K" value="209" /> + <Tmax units="K" value="535.95" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="99.91512" /> + <B value="-6781.559" /> + <C value="-11.93873" /> + <D value="0.0000115883" /> + <E value="2" /> + <Tmin units="K" value="207.15" /> + <Tmax units="K" value="536.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.1382E+07" /> + <B value="0.7027" /> + <C value="0.36748" /> + <D value="-1.351" /> + <E value="0.69236" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="536.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="92520" /> + <Tmin units="K" value="283" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93132" /> + <B value="645.44" /> + <C value="2.3739" /> + <D value="0.024457" /> + <E value="-0.000021097" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="366.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="36659" /> + <B value="-308.1" /> + <C value="11.299" /> + <D value="0.00003137" /> + <E value="-3.3538E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13849" /> + <B value="-177.09" /> + <C value="-16.939" /> + <D value="-624.1" /> + <E value="-99.389" /> + <Tmin units="K" value="252" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-20.923" /> + <B value="1248.9" /> + <C value="1.655" /> + <D value="-0.0000024787" /> + <E value="2" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="353.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.8024E-07" /> + <B value="0.76204" /> + <C value="109.36" /> + <D value="-1373.9" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.061417" /> + <B value="-66.692" /> + <C value="-1.6802" /> + <D value="-0.001962" /> + <E value="-0.0000044192" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00041167" /> + <B value="0.84476" /> + <C value="1870.6" /> + <D value="-7829.5" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012805" /> + <B value="80.496" /> + <C value="-3.4786" /> + <D value="0.0022559" /> + <E value="-0.0000078228" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="536.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="19863" /> + <B value="217.99" /> + <C value="-0.26149" /> + <D value="0.0001544" /> + <E value="-3.517E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.214982" /> + <B value="-2750" /> + <C value="-16.5" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.534" /> + <B value="3077.4" /> + <C value="-26.818" /> + <Tmin units="K" value="322.04" /> + <Tmax units="K" value="480.55" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.33836" /> + <B value="-0.03791" /> + <C value="0.000046198" /> + <Tmin units="K" value="209.63" /> + <Tmax units="K" value="353.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.22663" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.31E-10" /> 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+<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0805048" /> +<UnifacVLE name="UNIFAC" > + <group id="51" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="37" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="39" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="51" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="51" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="50" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="67-66-3" /> +<Smiles name="SMILES" value="C([Cl])([Cl])[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1771" /> +<CompoundID name="Name" value="Hydrogen cyanide" /> +<StructureFormula name="Structure" value="HCN" /> +<Family name="Family" value="38" /> +<CriticalTemperature name="Critical temperature" units="K" value="456.65" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5390000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.139" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.197" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="298.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="259.91" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="259.833" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18625" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="27.0253" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0397695" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.409913" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.539E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24810" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.94E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01813" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.0245E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.35143E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.24725E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="201719" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8405700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.62716" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.2329E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="38.186" /> + <B value="-2.0999E-15" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3163" /> + <B value="0.18425" /> + <C value="456.65" /> + <D value="0.2794" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="456.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="42.70101" /> + <B value="-4001.496" /> + <C value="-3.208729" /> + <D value="5.620619E-06" /> + <E value="2" /> + <Tmin units="K" value="254.07" /> + <Tmax units="K" value="456.75" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.5225E+07" /> + <B value="2.0549" /> + <C value="-4.7432" /> + <D value="4.7996" /> + <E value="-1.8366" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="456.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11133" /> + <B value="756.41" /> + <C value="-4.0631" /> + <D value="0.010136" /> + <E value="-0.0000055005" /> + <Tmin units="K" value="21.69" /> + <Tmax units="K" value="254.19" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="70227" /> + <B value="-10279" /> + <C value="42.028" /> + <D value="0.069085" /> + <E value="-0.00024154" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="298.85" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29289" /> + <B value="-482.84" /> + <C value="10.404" /> + <D value="-0.000041659" /> + <E value="6.8553E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.056002" /> + <B value="60.388" /> + <C value="-41.174" /> + <D value="14505" /> + <E value="-43335" /> + <Tmin units="K" value="228.4" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.545" /> + <B value="843.5" /> + <C value="0.21344" /> + <D value="-0.0000012673" /> + <E value="2" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="298.85" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2749E-08" /> + <B value="1.0633" /> + <C value="338.59" /> + <D value="155.3" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="425" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.06901" /> + <B value="-183.38" /> + <C value="0.87895" /> + <D value="-0.0078031" /> + <E value="0.000002353" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="298.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000015837" /> + <B value="1.2055" /> + <C value="-98.566" /> + <D value="53091" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="673.15" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.058853" /> + <B value="3.1548" /> + <C value="-2.2488" /> + <D value="-0.00076117" /> + <E value="-0.000001168" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="456.65" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24466" /> + <B value="45.315" /> + <C value="-0.025383" /> + <D value="0.0000059361" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="121" /> + <A value="1.78" /> + <B value="30000" /> + <C value="-1" /> + <D value="0" /> + <E value="70" /> + <Tmin units="K" value="275.2611" /> + <Tmax units="K" value="445.2611" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.862" /> + <B value="3439.7" /> + <C value="4.5325" /> + <Tmin units="K" value="277.18" /> + <Tmax units="K" value="408.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.6579" /> + <B value="-0.030475" /> + <C value="0.000035226" /> + <Tmin units="K" value="259.83" /> + <Tmax units="K" value="298.85" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0964163" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.790323E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="86.01517" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="22.75" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-5.00731" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0145" /> +<SpecificGravity name="Specific gravity" units="_" value="0.693958" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.409913" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0397695" /> +<UniquacR name="UNIQUAC r" units="_" value="1.1951" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.2098" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="10.34189" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.409913" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24806" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0397695" /> +<Umr name="UMR" > + <group id="221" value="1" /> + </Umr> +<CAS name="CAS number" value="74-90-8" /> +<Smiles name="SMILES" value="C#N" /> 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boiling point" units="m3/kmol" value="0.04097" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.281846" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.215E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21190" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.77E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0186" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.09E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.086E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.026E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="218660" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7050000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86009" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.268E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="39.262" /> + <B value="-0.024084" /> + <Tmin units="K" value="72.46" /> + <Tmax units="K" value="181.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.9413" /> + <B value="0.22308" /> + <C value="408" /> + <D value="0.28569" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="396.06" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="62.07923" /> + <B value="-4207.675" /> + <C value="-6.202287" /> + <D value="5.521233E-06" /> + <E value="2" /> + <Tmin units="K" value="163.7" /> + <Tmax units="K" value="408" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.0902E+07" /> + <B value="0.29722" /> + <C value="-0.051281" /> + <D value="0.13234" /> + <E value="-0.080686" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="396.06" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="39430" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62716" /> + <B value="-69.453" /> + <C value="3.2871" /> + <D value="0.047782" /> + <E value="-0.0001008" /> + <Tmin units="K" value="204" /> + <Tmax units="K" value="304" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33216.06" /> + <B value="-1212.62" /> + <C value="11.96032" /> + <D value="-0.000635943" /> + <E value="1.549232E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.084764" /> + <B value="-73.106" /> + <C value="-5.8267" /> + <D value="281.42" /> + <E value="-763.84" /> + <Tmin units="K" value="204" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.303" /> + <B value="753.06" /> + <C value="-0.013733" /> + <D value="-4.6837E-08" /> + <E value="2" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="254.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.1997E-07" /> + <B value="0.57256" /> + <C value="258.17" /> + <D value="-5091" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10999" /> + <B value="-161.62" /> + <C value="0.83463" /> + <D value="-0.01142" /> + <E value="0.0000060772" /> + <Tmin units="K" value="204" /> + <Tmax units="K" value="234" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="44.841" /> + <B value="-0.71285" /> + <C value="-3466.2" /> + <D value="5262100" /> + <Tmin units="K" value="254.05" /> + <Tmax units="K" value="994.05" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016101" /> + <B value="136.53" /> + <C value="-3.7004" /> + <D value="0.0067657" /> + <E value="-0.000021523" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="396.06" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="26385.98" /> + <B value="18.47571" /> + <C value="0.0478984" /> + <D value="-0.000030852" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.331" /> + <B value="2684.7" /> + <C value="-5.509" /> + <Tmin units="K" value="244.9" /> + <Tmax units="K" value="360.24" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.78709" /> + <B value="-0.049255" /> + <C value="0.000075747" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="254.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.10819" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.493448E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="120.0801" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="26.63" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0168" /> 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value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="50-00-0" /> +<Smiles name="SMILES" value="C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1502" /> +<CompoundID name="Name" value="Methyl chloride" /> +<StructureFormula name="Structure" value="CH3Cl" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="416.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6680000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.143" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="248.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="175.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="175.43" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="867.6" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="50.488" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05059" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.151" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.442E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17320" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.24E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02529" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.92E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.196E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.844E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="234180" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6548000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.72126" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.7538E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.768" /> + <B value="-8.4567E-09" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="182.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.6672" /> + <B value="0.24865" /> + <C value="416.26" /> + <D value="0.26843" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="416.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="73.95113" /> + <B value="-4332.347" /> + <C value="-8.308415" /> + <D value="0.0000132119" /> + <E value="2" /> + <Tmin units="K" value="173.65" /> + <Tmax units="K" value="416.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.0406E+07" /> + <B value="0.41721" /> + <C value="-0.045158" /> + <D value="-0.067629" /> + <E value="0.055437" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="403.58" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13360" /> + <B value="1161" /> + <C value="-7.5627" /> + <D value="0.02419" /> + <E value="-0.000020195" /> + <Tmin units="K" value="21.27" /> + <Tmax units="K" value="174.01" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="72914" /> + <B value="778.6" /> + <C value="-9.5627" /> + <D value="0.081286" /> + <E value="-0.000092921" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="373.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32790.34" /> + <B value="-743.4513" /> + <C value="11.51178" /> + <D value="-0.0000302967" /> + <E value="1.138778E-09" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.093165" /> + <B value="-83.56" /> + <C value="-5.5445" /> + <D value="-44.171" /> + <E value="-96.437" /> + <Tmin units="K" value="208.12" /> + <Tmax units="K" value="1665" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-60.189" /> + <B value="2252.1" /> + <C value="8.022" /> + <D value="-0.000019477" /> + <E value="2" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="413.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.5916E-08" /> + <B value="0.87071" /> + <C value="35.619" /> + <D value="35.603" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="700" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.22503" /> + <B value="12.649" /> + <C value="-0.64685" /> + <D value="-0.0003032" /> + <E value="-0.0000029812" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="350" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-22144" /> + <B value="0.7661" /> + <C value="-4.8548E+10" /> + <D value="-3.7839E+10" /> + <Tmin units="K" value="213.15" /> + <Tmax units="K" value="750" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0076213" /> + <B value="308.98" /> + <C value="-6.5963" /> + <D value="0.015546" /> + <E value="-0.000032087" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="403.58" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29749" /> + <B value="-14.55" /> + <C value="0.25534" /> + <D value="-0.0003088" /> + <E value="1.1707E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-14.43039" /> + <B value="-9354.477" /> + <C value="95.04079" /> + <Tmin units="K" value="203" /> + <Tmax units="K" value="416" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.62" /> + <B value="2413.2" /> + <C value="-9.7185" /> + <Tmin units="K" value="250.13" /> + <Tmax units="K" value="373.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.7183" /> + <B value="-0.027855" /> + <C value="0.000026626" /> + <Tmin units="K" value="175.43" /> + <Tmax units="K" value="413.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13628" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.94E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="414" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="43.83" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.00835" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0197" /> +<SpecificGravity name="Specific gravity" units="_" value="0.915" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1472" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0501264" /> +<UniquacR name="UNIQUAC r" units="_" value="1.667106" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.568" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.20828" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.153068" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19719.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0501264" /> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="35" value="1" /> + </Asog> +<CAS name="CAS number" value="74-87-3" /> +<Smiles name="SMILES" value="C[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1681" /> +<CompoundID name="Name" value="Methyl iodide" /> +<StructureFormula name="Structure" value="CH3I" /> +<Family name="Family" value="31" /> +<CriticalTemperature name="Critical temperature" units="K" value="528" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7370000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.185" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.311" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="315.58" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="206.7" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="206.7" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="254.555" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="141.939" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.062667" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.19716" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.035E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20180" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.4E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03285" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.6E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.3E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.47E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="254000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.70016" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.096E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="22.404" /> + <B value="-0.011982" /> + <Tmin units="K" value="82.68" /> + <Tmax units="K" value="206.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3975" /> + <B value="0.25854" /> + <C value="528" /> + <D value="0.2679" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="528" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="56.57754" /> + <B value="-4804.529" /> + <C value="-5.238128" /> + <D value="3.097144E-06" /> + <E value="2" /> + <Tmin units="K" value="204.8" /> + <Tmax units="K" value="528" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.3737E+07" /> + <B value="-0.25822" /> + <C value="1.7219" /> + <D value="-2.0034" /> + <E value="0.83642" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="528" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="58860" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81227" /> + <B value="-510450" /> + <C value="4831.2" /> + <D value="-15.234" /> + <E value="0.016088" /> + <Tmin units="K" value="243.45" /> + <Tmax units="K" value="315.58" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33243" /> + <B value="-588.89" /> + <C value="11.23" /> + <D value="0.00016737" /> + <E value="-5.0885E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.091986" /> + <B value="-122.96" /> + <C value="-8.7523" /> + <D value="-736.97" /> + <E value="-492.42" /> + <Tmin units="K" value="264" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.0691" /> + <B value="650.82" /> + <C value="-0.30881" /> + <D value="-1.1201E-07" /> + <E value="2" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="315.58" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.1469E-07" /> + <B value="0.6322" /> + <C value="292.39" /> + <D value="-1664.7" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.025022" /> + <B value="-2.7147" /> + <C value="-2.1673" /> + <D value="-0.0005511" /> + <E value="-0.000004231" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="315.58" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.15913" /> + <B value="0.010769" /> + <C value="1577.4" /> + <D value="2109400" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0089542" /> + <B value="133.23" /> + <C value="-3.9845" /> + <D value="0.0046929" /> + <E value="-0.000012515" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="528" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="14904.66" /> + <B value="117.0558" /> + <C value="-0.0691448" /> + <D value="0.0000175067" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.958672" /> + <B value="-3550" /> + <C value="-21.3" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.002" /> + <B value="3357.9" /> + <C value="5.1859" /> + <Tmin units="K" value="317.11" /> + <Tmax units="K" value="460.36" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.7257" /> + <B value="-0.031602" /> + <C value="0.000039256" /> + <Tmin units="K" value="206.7" /> + <Tmax units="K" value="315.58" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.174097" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.318402E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="514.6174" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="52.63" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.026" /> +<SpecificGravity name="Specific gravity" units="_" value="2.29293" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.192721" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.062667" /> +<UniquacR name="UNIQUAC r" units="_" value="2.1651" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.84" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.192721" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20172.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.062667" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="64" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="45" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="64" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="63" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-88-4" /> +<Smiles name="SMILES" value="CI" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1" /> +<CompoundID name="Name" value="Methane" /> +<StructureFormula name="Structure" value="CH4" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="190.56" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4599000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0986" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.286" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="111.66" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="90.694" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="90.694" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="11696" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="16.043" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03554" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.011" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.118E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="11600" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01705" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.88E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.452E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.049E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="186270" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="941400" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.49258" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.0262E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="33.457" /> + <B value="-0.033547" /> + <C value="-0.000155" /> + <Tmin units="K" value="23.15" /> + <Tmax units="K" value="90.69" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.894" /> + <B value="0.23603" /> + <C value="191.05" /> + <D value="0.21974" /> + <Tmin units="K" value="90.68" /> + <Tmax units="K" value="191.04" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="39.98844" /> + <B value="-1337.308" /> + <C value="-3.580049" /> + <D value="0.0000320698" /> + <E value="2" /> + <Tmin units="K" value="83.65" /> + <Tmax units="K" value="191.03" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.4418E+07" /> + <B value="2.3055" /> + <C value="-5.4199" /> + <D value="5.658" /> + <E value="-2.1286" /> + <Tmin units="K" value="90.67" /> + <Tmax units="K" value="190.55" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-3039.8" /> + <B value="1292.4" /> + <C value="-15.448" /> + <D value="0.082442" /> + <E value="-0.000070636" /> + <Tmin units="K" value="22.85" /> + <Tmax units="K" value="90.67" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="61157" /> + <B value="5034.1" /> + <C value="-48.913" /> + <D value="-0.22998" /> + <E value="0.0022243" /> + <Tmin units="K" value="88.71" /> + <Tmax units="K" value="190" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33151.9" /> + <B value="-1220.001" /> + <C value="12.0907" /> + <D value="-0.000384791" /> + <E value="9.896403E-08" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.051983" /> + <B value="-25.636" /> + <C value="-0.24722" /> + <D value="0.42759" /> + <E value="-0.39805" /> + <Tmin units="K" value="102" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-45.328" /> + <B value="724.39" /> + <C value="6.5917" /> + <D value="-0.00010373" /> + <E value="2" /> + <Tmin units="K" value="88.15" /> + <Tmax units="K" value="190" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.3432E-07" /> + <B value="0.58831" /> + <C value="114.58" /> + <D value="-1338.5" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.011567" /> + <B value="-46.041" /> + <C value="0.10435" /> + <D value="-0.012133" /> + <E value="-0.0000051716" /> + <Tmin units="K" value="90.69" /> + <Tmax units="K" value="180" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000074705" /> + <B value="1.4432" /> + <C value="-57.569" /> + <D value="587.82" /> + <Tmin units="K" value="111.63" /> + <Tmax units="K" value="600" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.040703" /> + <B value="-6.9523" /> + <C value="-2.3114" /> + <D value="-0.0055565" /> + <E value="0.0000057595" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="193.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="37981" /> + <B value="-74.622" /> + <C value="0.3019" /> + <D value="-0.00028327" /> + <E value="9.0711E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-7.274133" /> + <B value="-850" /> + <C value="-5.1" /> + <Tmin units="K" value="80.81667" /> + <Tmax units="K" value="250.8167" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.701" /> + <B value="1035" /> + <C value="1.2704" /> + <Tmin units="K" value="114.61" /> + <Tmax units="K" value="170.99" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-6.4555" /> + <B value="-0.023994" /> + <C value="0.000010045" /> + <Tmin units="K" value="88.15" /> + <Tmax units="K" value="190" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.09939" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.871667E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="137.3608" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2876" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="25.14" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0129" /> +<SpecificGravity name="Specific gravity" units="_" value="0.299394" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0074" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0378392" /> +<UniquacR name="UNIQUAC r" units="_" value="1.1239" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.152" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.012223" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="11618.44" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0378392" /> +<GCmethod name="PPR78" > + <group id="5" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="224" value="1" /> + </Umr> +<CAS name="CAS number" value="74-82-8" /> +<Smiles name="SMILES" value="C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1101" /> +<CompoundID name="Name" value="Methanol" /> +<StructureFormula name="Structure" value="CH3OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="512.64" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8097000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.118" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.224" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="337.69" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="175.47" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="175.47" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.111264" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="32.042" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04073" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.565" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.552E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02171" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.58E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.0094E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.6232E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="239880" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3215000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4297" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.382E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="30.585" /> + <B value="-2.2061E-08" /> + <Tmin units="K" value="163.15" /> + <Tmax units="K" value="172.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.7918" /> + <B value="0.23929" /> + <C value="512.64" /> + <D value="0.21078" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="503.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="73.40342" /> + <B value="-6548.076" /> + <C value="-7.409987" /> + <D value="5.72492E-06" /> + <E value="2" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="512.64" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8058E+07" /> + <B value="0.87168" /> + <C value="-0.81501" /> + <D value="0.1695" /> + <E value="0.17846" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="513.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12206" /> + <B value="921.15" /> + <C value="-4.3764" /> + <D value="0.0056638" /> + <E value="0.000021471" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="157.35" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62799" /> + <B value="1254.2" /> + <C value="-5.9906" /> + <D value="0.052937" /> + <E value="-0.00004711" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="36313.16" /> + <B value="-680.4577" /> + <C value="11.10203" /> + <D value="0.000756766" /> + <E value="-2.902645E-07" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.027528" /> + <B value="39.761" /> + <C value="-31.725" /> + <D value="22876" /> + <E value="-87341" /> + <Tmin units="K" value="281.9" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-32.996" /> + <B value="1981.4" /> + <C value="3.3666" /> + <D value="-0.0000039246" /> + <E value="2" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="337.85" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.0654E-07" /> + <B value="0.69658" /> + <C value="204.87" /> + <D value="24.304" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.056817" /> + <B value="13.156" /> + <C value="-1.2214" /> + <D value="-0.00028282" /> + <E value="-0.0000010129" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="430" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="7.8368E-07" /> + <B value="1.7569" /> + <C value="108.12" /> + <D value="-21101" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="684.37" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.094523" /> + <B value="33.559" /> + <C value="-2.3648" /> + <D value="0.001011" /> + <E value="-0.0000022169" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="503.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="39194" /> + <B value="-58.085" /> + <C value="0.35012" /> + <D value="-0.00036941" /> + <E value="1.2763E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="121" /> + <A value="-22.6673" /> + <B value="18938.42" /> + <C value="-2.514938" /> + <D value="0.0203925" /> + <E value="0.976849" /> + <Tmin units="K" value="176" /> + <Tmax units="K" value="511" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.354" /> + <B value="3555.3" /> + <C value="-37.163" /> + <Tmin units="K" value="307.9" /> + <Tmax units="K" value="459.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="4.3964" /> + <B value="-0.066775" /> + <C value="0.00008964" /> + <Tmin units="K" value="175.47" /> + <Tmax units="K" value="337.85" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.1198" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.69E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="417" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="31.25" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.66558" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0185" /> +<SpecificGravity name="Specific gravity" units="_" value="0.794395" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5536" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0407027" /> +<UniquacR name="UNIQUAC r" units="_" value="1.43" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.43" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.96" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="1.828343" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.430885" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.12578" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.5589" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="29546.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0407027" /> +<UnifacVLE name="UNIFAC" > + <group id="16" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="15" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="16" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="16" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="15" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="67-56-1" /> +<Smiles name="SMILES" value="CO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1701" /> +<CompoundID name="Name" value="Methylamine" /> +<StructureFormula name="Structure" value="CH3NH2" /> +<Family name="Family" value="34" /> +<CriticalTemperature name="Critical temperature" units="K" value="430" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7420000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.125" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="266.82" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="179.69" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="179.69" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="176.712" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="31.057" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04734" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.284" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.722E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21270" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02421" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.86E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.297E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.207E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="243300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6134000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89954" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.7508E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="27.369" /> + <B value="-2.884E-16" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.39" /> + <B value="0.21405" /> + <C value="430.05" /> + <D value="0.2275" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="430.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.79969" /> + <B value="-5067.174" /> + <C value="-8.028002" /> + <D value="7.988835E-06" /> + <E value="2" /> + <Tmin units="K" value="177.35" /> + <Tmax units="K" value="430.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.6499E+07" /> + <B value="1.6058" /> + <C value="-3.2311" /> + <D value="3.4082" /> + <E value="-1.3345" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="416.87" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="1635.5" /> + <B value="-28.175" /> + <C value="12.529" /> + <D value="-0.11137" /> + <E value="0.0002958" /> + <Tmin units="K" value="23.04" /> + <Tmax units="K" value="174.75" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90815" /> + <B value="374.96" /> + <C value="2.7431" /> + <D value="0.031527" /> + <E value="-0.000044978" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="266.82" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="40540" /> + <B value="-902.15" /> + <C value="12.495" /> + <D value="-0.00072761" /> + <E value="0.0000002382" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.066821" /> + <B value="-65.837" /> + <C value="-8.5011" /> + <D value="-94.417" /> + <E value="-459.86" /> + <Tmin units="K" value="215" /> + <Tmax units="K" value="1720" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="9.645" /> + <B value="448.12" /> + <C value="-3.737" /> + <D value="0.000017508" /> + <E value="2" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="327.78" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.4475E-07" /> + <B value="0.58715" /> + <C value="230.63" /> + <D value="-2982.2" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.19876" /> + <B value="9592" /> + <C value="-137.2" /> + <D value="0.62482" /> + <E value="-0.00097954" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="393.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-51.979" /> + <B value="1.0721" /> + <C value="-4.4966E+08" /> + <D value="4.2697E+09" /> + <Tmin units="K" value="266.82" /> + <Tmax units="K" value="650" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.020476" /> + <B value="2.1889" /> + <C value="-2.3303" /> + <D value="-0.001444" /> + <E value="-0.0000052886" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="416.87" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34863" /> + <B value="-17.643" /> + <C value="0.33582" /> + <D value="-0.00039394" /> + <E value="1.4559E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-14.41837" /> + <B value="-9790.434" /> + <C value="101.0628" /> + <Tmin units="K" value="198" /> + <Tmax units="K" value="430" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.666" /> + <B value="2268.7" /> + <C value="-43.059" /> + <Tmin units="K" value="258.75" /> + <Tmax units="K" value="379.45" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.21748" /> + <B value="-0.052484" /> + <C value="0.000076834" /> + <Tmin units="K" value="179.69" /> + <Tmax units="K" value="327.78" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.12229" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.719782E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="216.9006" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="31.99" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.02871" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0179" /> +<SpecificGravity name="Specific gravity" units="_" value="0.667434" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2872" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0447131" /> +<UniquacR name="UNIQUAC r" units="_" value="1.5959" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.544" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.44308" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.281272" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23116" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0447131" /> +<UnifacVLE name="UNIFAC" > + <group id="29" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="29" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="29" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="29" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="28" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-89-5" /> +<Smiles name="SMILES" value="CN" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1541" /> +<CompoundID name="Name" value="Trichloroethylene" /> +<StructureFormula name="Structure" value="CHClCCl2" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="571" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4910000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.256" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="360.1" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="188.4" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="188.4" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.97868" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="131.388" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0901371" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.21662" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.742E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04958" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.13E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9620000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.606E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="325090" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.75258" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.6411E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.727" /> + <B value="-0.0092769" /> + <Tmin units="K" value="75.36" /> + <Tmax units="K" value="188.4" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0632" /> + <B value="0.27217" /> + <C value="571" /> + <D value="0.2986" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="571" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="46.56173" /> + <B value="-5021.974" /> + <C value="-3.675161" /> + <D value="4.330407E-06" /> + <E value="2" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="571" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.571591E+07" /> + <B value="0.581727" /> + <C value="-0.122707" /> + <D value="-0.842037" /> + <E value="0.831632" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="571" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="103410" /> + <Tmin units="K" value="293" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="111110" /> + <B value="1042.6" /> + <C value="-3.1013" /> + <D value="0.043029" /> + <E value="-0.000040867" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="419.9" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56305" /> + <B value="-500.68" /> + <C value="11.893" /> + <D value="-0.00053611" /> + <E value="1.6998E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33837" /> + <B value="-460.93" /> + <C value="26.414" /> + <D value="-44206" /> + <E value="82630" /> + <Tmin units="K" value="285.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-16.947" /> + <B value="1157.4" /> + <C value="0.95533" /> + <D value="0.0000012051" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="360.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5903E-07" /> + <B value="0.76088" /> + <C value="56.852" /> + <D value="7589.2" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.079767" /> + <B value="522.46" /> + <C value="-9.4979" /> + <D value="0.032021" /> + <E value="-0.00005769" /> + <Tmin units="K" value="188.4" /> + <Tmax units="K" value="419.47" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00050539" /> + <B value="0.6741" /> + <C value="584.61" /> + <D value="3177.4" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.024347" /> + <B value="-50.763" /> + <C value="-1.8584" /> + <D value="-0.0029088" /> + <E value="-3.9892E-07" /> + <Tmin units="K" value="175.84" /> + <Tmax units="K" value="571" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29417.29" /> + <B value="228.8481" /> + <C value="-0.218112" /> + <D value="0.0000777596" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1100" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.691856" /> + <B value="-1700" /> + <C value="-10.2" /> + <Tmin units="K" value="270.2611" /> + <Tmax units="K" value="440.2611" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.353" /> + <B value="3169.3" /> + <C value="-37.488" /> + <Tmin units="K" value="343.15" /> + <Tmax units="K" value="510.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.81036" /> + <B value="-0.035482" /> + <C value="0.000043558" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="360.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.263551" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.831272E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="312.7767" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="97.11" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.55295" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0371" /> +<SpecificGravity name="Specific gravity" units="_" value="1.46" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2456" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0901371" /> +<UniquacR name="UNIQUAC r" units="_" value="3.31" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.86" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.1391" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2456" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18796.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0901371" /> +<UnifacVLE name="UNIFAC" > + <group id="46" value="1" /> + <group id="50" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="32" value="1" /> + <group id="36" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="3" value="1" /> + <group id="4" value="1" /> + <group id="35" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="46" value="1" /> + <group id="50" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="46" value="1" /> + <group id="50" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="45" value="1" /> + <group id="49" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-01-6" /> +<Smiles name="SMILES" value="C([Cl])=C([Cl])[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1854" /> +<CompoundID name="Name" value="Dichloroacetyl chloride" /> +<StructureFormula name="Structure" value="CHCl2COCl" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="585" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4610000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.283" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="380.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="230" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="230" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="27.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="147.388" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0969971" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.308927" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.988E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19510" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.27E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05458" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.61E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.4033E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.915E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="350000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.2647E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.9" /> + <B value="-5.7788E-17" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.94766" /> + <B value="0.26857" /> + <C value="585" /> + <D value="0.28586" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="585" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.72886" /> + <B value="-6808.875" /> + <C value="-7.735182" /> + <D value="4.475716E-06" /> + <E value="2" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="585" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.182114E+08" /> + <B value="5.662305" /> + <C value="-14.25375" /> + <D value="15.19267" /> + <E value="-6.032208" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="585" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="140380" /> + <B value="-122.15" /> + <C value="7.1438" /> + <D value="0.0089927" /> + <E value="-3.0698E-07" /> + <Tmin units="K" value="292.5" /> + <Tmax units="K" value="438.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="54272" /> + <B value="-346.01" /> + <C value="11.744" /> + <D value="-0.00014147" /> + <E value="6.1056E-08" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1766" /> + <B value="-214.27" /> + <C value="-34.937" /> + <D value="-11826" /> + <E value="15252" /> + <Tmin units="K" value="292.5" /> + <Tmax units="K" value="1849.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.762" /> + <B value="1691.3" /> + <C value="-0.020172" /> + <D value="2.8483E-09" /> + <E value="2" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="380.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4668E-07" /> + <B value="0.7617" /> + <C value="110.57" /> + <D value="-0.0060267" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.045516" /> + <B value="-168.82" /> + <C value="-0.6335" /> + <D value="-0.0052944" /> + <E value="0.0000014358" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="380.45" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00049754" /> + <B value="0.6638" /> + <C value="622.43" /> + <D value="-0.0085753" /> + <Tmin units="K" value="380.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011582" /> + <B value="124.7" /> + <C value="-3.6985" /> + <D value="0.0034242" /> + <E value="-0.0000087498" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="585" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="45446" /> + <B value="201.42" /> + <C value="-0.15256" /> + <D value="0.000042512" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.845" /> + <B value="3559.7" /> + <C value="-36.056" /> + <Tmin units="K" value="360.79" /> + <Tmax units="K" value="515.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="5.3427" /> + <B value="-0.057555" /> + <C value="0.000063183" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="380.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.290781" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.948562E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="333.6986" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="103.22" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0423" /> +<SpecificGravity name="Specific gravity" units="_" value="1.5348" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.370509" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.097018" /> +<UniquacR name="UNIQUAC r" units="_" value="3.597891" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.044" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.370509" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19942.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.097018" /> +<CAS name="CAS number" value="79-36-7" /> +<Smiles name="SMILES" value="ClC(Cl)C(=O)Cl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="4865" /> +<CompoundID name="Name" value="Trichloroacetaldehyde" /> +<StructureFormula name="Structure" value="CCl3CHO" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="565" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4410000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.288" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.27" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="370.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="216" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="216" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="10.133" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="147.388" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0983111" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.332334" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.649E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19150" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05519" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.83E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.97E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.48E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="348000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.72E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.036" /> + <B value="-0.0072767" /> + <Tmin units="K" value="86.4" /> + <Tmax units="K" value="216" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.92352" /> + <B value="0.2658" /> + <C value="565" /> + <D value="0.27915" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="565" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="104.1738" /> + <B value="-7649.009" /> + <C value="-12.42192" /> + <D value="0.0000106892" /> + <E value="2" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="565" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2611E+07" /> + <B value="1.7765" /> + <C value="-3.981" /> + <D value="4.442" /> + <E value="-1.8138" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="565" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="141170" /> + <B value="-5.956" /> + <C value="6.555" /> + <D value="0.014383" /> + <E value="-0.000012896" /> + <Tmin units="K" value="282.5" /> + <Tmax units="K" value="422.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75534" /> + <B value="-497.17" /> + <C value="11.711" /> + <D value="-0.00021306" /> + <E value="5.7567E-08" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17202" /> + <B value="-198.18" /> + <C value="-54.361" /> + <D value="1512" /> + <E value="-47122" /> + <Tmin units="K" value="282.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.452" /> + <B value="1500.4" /> + <C value="0.62119" /> + <D value="1.0267E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="370.85" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9624E-07" /> + <B value="0.76217" /> + <C value="181.59" /> + <D value="-7289.4" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0058147" /> + <B value="-49.103" /> + <C value="-1.1431" /> + <D value="-0.0024848" /> + <E value="-2.7456E-08" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="370.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00037396" /> + <B value="0.73494" /> + <C value="540.31" /> + <D value="2896.6" /> + <Tmin units="K" value="370.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010804" /> + <B value="115.62" /> + <C value="-3.806" /> + <D value="0.0033787" /> + <E value="-0.0000089296" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="565" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="51330" /> + <B value="196.28" /> + <C value="-0.15434" /> + <D value="0.000045652" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.369" /> + <B value="3131.8" /> + <C value="-52.731" /> + <Tmin units="K" value="344.58" /> + <Tmax units="K" value="495.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.5668" /> + <B value="-0.047882" /> + <C value="0.00005446" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="370.85" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.294123" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.930245E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.033" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261398" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="103.22" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0408" /> +<SpecificGravity name="Specific gravity" units="_" value="1.515" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.332283" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0983111" /> +<UniquacR name="UNIQUAC r" units="_" value="3.638102" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.132" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.332283" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19153.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0983111" /> +<CAS name="CAS number" value="75-87-6" /> +<Smiles name="SMILES" value="C([Cl])([Cl])([Cl])C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="401" /> +<CompoundID name="Name" value="Acetylene" /> +<StructureFormula name="Structure" value="HCCH" /> +<Family name="Family" value="15" /> +<CriticalTemperature name="Critical temperature" units="K" value="308.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6114000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1122" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="188.4" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="192.4" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="192.4" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="127445" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="26.038" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04347" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.189" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="7.439E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="7921" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0231" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.48E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.282E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.1068E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="200810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3770000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.76366" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.257E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="28.036" /> + <B value="-1.6913E-08" /> + <Tmin units="K" value="188.15" /> + <Tmax units="K" value="197.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.8265" /> + <B value="0.29316" /> + <C value="308.3" /> + <D value="0.31711" /> + <Tmin units="K" value="189.54" /> + <Tmax units="K" value="307.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.22155" /> + <B value="-3603.253" /> + <C value="-10.0271" /> + <D value="0.0000269397" /> + <E value="2" /> + <Tmin units="K" value="187.75" /> + <Tmax units="K" value="308.33" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.8817E+07" /> + <B value="1.497" /> + <C value="-1.0261" /> + <D value="0.037348" /> + <E value="-0.024401" /> + <Tmin units="K" value="192.4" /> + <Tmax units="K" value="308.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="36900" /> + <Tmin units="K" value="174" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79227" /> + <B value="3177.2" /> + <C value="-44.249" /> + <D value="0.23814" /> + <E value="-0.00030171" /> + <Tmin units="K" value="192.4" /> + <Tmax units="K" value="250" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28271.69" /> + <B value="-404.2493" /> + <C value="11.05572" /> + <D value="-0.000229636" /> + <E value="1.424209E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.032935" /> + <B value="-6.0707" /> + <C value="-4.922" /> + <D value="119.69" /> + <E value="-177.19" /> + <Tmin units="K" value="154.16" /> + <Tmax units="K" value="1541.65" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.822" /> + <B value="283.23" /> + <C value="0.22007" /> + <D value="-0.0000091126" /> + <E value="2" /> + <Tmin units="K" value="153.15" /> + <Tmax units="K" value="273.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010997" /> + <B value="0.50414" /> + <C value="259.72" /> + <D value="2787.3" /> + <Tmin units="K" value="192.4" /> + <Tmax units="K" value="600" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.060328" /> + <B value="-110.3" /> + <C value="0.44567" /> + <D value="-0.0073832" /> + <E value="0.0000024581" /> + <Tmin units="K" value="192.4" /> + <Tmax units="K" value="250" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000078096" /> + <B value="1.0286" /> + <C value="-36.515" /> + <D value="33144" /> + <Tmin units="K" value="189.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0058288" /> + <B value="469.57" /> + <C value="-10.144" /> + <D value="0.036848" /> + <E value="-0.000083224" /> + <Tmin units="K" value="183.15" /> + <Tmax units="K" value="301.71" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="20038" /> + <B value="90.844" /> + <C value="-0.021202" /> + <D value="-0.000065684" /> + <E value="4.3568E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.0217" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.46" /> + <B value="1724.2" /> + <C value="-14.702" /> + <Tmin units="K" value="192.59" /> + <Tmax units="K" value="273.16" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-5.8124" /> + <B value="-0.017889" /> + <C value="0.000019784" /> + <Tmin units="K" value="153.15" /> + <Tmax units="K" value="273.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.16741" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.369994E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="175.862" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2712" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="36.42" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.47883" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0157" /> +<SpecificGravity name="Specific gravity" units="_" value="0.417053" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.20487" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0421382" /> +<UniquacR name="UNIQUAC r" units="_" value="1.52" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.39" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.001831" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-2.4245" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1841" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18813" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0421382" /> +<UnifacVLE name="UNIFAC" > + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-86-2" /> +<Smiles name="SMILES" value="C#C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="4868" /> +<CompoundID name="Name" value="Dichloroacetaldehyde" /> +<StructureFormula name="Structure" value="CHCl2CHO" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="555" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4950000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.239" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="362" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="223" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="223" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="30.4712" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.943" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0800261" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.343679" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.419E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21090" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0464" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.58E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.8E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.387E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="329000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.4E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.11E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.182" /> + <B value="-0.0082192" /> + <Tmin units="K" value="89.2" /> + <Tmax units="K" value="223" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0695" /> + <B value="0.25535" /> + <C value="555" /> + <D value="0.28663" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="537.53" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.61988" /> + <B value="-7239.82" /> + <C value="-10.19237" /> + <D value="7.278159E-06" /> + <E value="2" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="555" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4311E+07" /> + <B value="0.74287" /> + <C value="-0.97767" /> + <D value="1.092" /> + <E value="-0.46681" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="537.53" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4914.9" /> + <B value="686.94" /> + <C value="-1.5072" /> + <D value="0.0043969" /> + <E value="-0.0000057306" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="223" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79819" /> + <B value="-93.388" /> + <C value="10.443" /> + <D value="0.0030492" /> + <E value="-0.0000015371" /> + <Tmin units="K" value="277.5" /> + <Tmax units="K" value="407.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68025" /> + <B value="-873.5" /> + <C value="12.537" /> + <D value="-0.00086712" /> + <E value="2.2298E-07" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14666" /> + <B value="-146.64" /> + <C value="-46.944" /> + <D value="9273.3" /> + <E value="-59706" /> + <Tmin units="K" value="277.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-19.012" /> + <B value="2548.4" /> + <C value="0.73092" /> + <D value="-0.0000016452" /> + <E value="2" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="362" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.0229E-07" /> + <B value="0.67781" /> + <C value="216.84" /> + <D value="-7478.9" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.006509" /> + <B value="-45.732" /> + <C value="-1.1121" /> + <D value="-0.0023494" /> + <E value="-2.6574E-07" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="362" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00042346" /> + <B value="0.72759" /> + <C value="609.27" /> + <D value="10645" /> + <Tmin units="K" value="362" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016507" /> + <B value="102.49" /> + <C value="-3.2427" /> + <D value="0.002483" /> + <E value="-0.0000080057" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="537.53" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="31310" /> + <B value="196.15" /> + <C value="-0.12609" /> + <D value="0.000027886" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.357" /> + <B value="2972.9" /> + <C value="-59.701" /> + <Tmin units="K" value="339.2" /> + <Tmax units="K" value="488.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="11.143" /> + <B value="-0.089877" /> + <C value="0.00010345" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="362" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.246373" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.940499E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="268.4541" /> +<RacketParameter name="Rackett parameter" units="_" value="0.260402" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="84.53" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0358" /> +<SpecificGravity name="Specific gravity" units="_" value="1.4274" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.343679" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0788193" /> +<UniquacR name="UNIQUAC r" units="_" value="3.058668" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.632" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.343679" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21250.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0788193" /> +<CAS name="CAS number" value="79-02-7" /> +<Smiles name="SMILES" value="[Cl]C([Cl])C(=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1504" /> +<CompoundID name="Name" value="Vinyl chloride" /> +<StructureFormula name="Structure" value="CH2CHCl" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="432" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5670000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.179" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.283" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="259.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="119.36" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="119.36" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0191781" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="62.4982" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0692236" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.100107" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.049E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15960" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03203" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.74E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.845E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.195E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="273540" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4744000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.66941" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.178E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.453" /> + <B value="-0.021899" /> + <Tmin units="K" value="47.74" /> + <Tmax units="K" value="119.36" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4882" /> + <B value="0.26866" /> + <C value="432" /> + <D value="0.2693" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="415.55" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="30.50309" /> + <B value="-3204.111" /> + <C value="-1.15716" /> + <D value="-3.151817E-06" /> + <E value="2" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="432" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.6581E+07" /> + <B value="-2.1189" /> + <C value="8.303" /> + <D value="-9.8551" /> + <E value="4.0685" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="415.55" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="69150" /> + <Tmin units="K" value="293" /> + <Tmax units="K" value="4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29928" /> + <B value="167.46" /> + <C value="5.6386" /> + <D value="0.023319" /> + <E value="-0.000024747" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39013" /> + <B value="-667.91" /> + <C value="11.935" /> + <D value="-0.00030895" /> + <E value="9.1245E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.098959" /> + <B value="-101.3" /> + <C value="-7.5955" /> + <D value="2613.5" /> + <E value="-5619.5" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="1962" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-3.586" /> + <B value="386.19" /> + <C value="-1.1014" /> + <D value="-9.1164E-07" /> + <E value="2" /> + <Tmin units="K" value="130" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.1288E-07" /> + <B value="0.63726" /> + <C value="118.97" /> + <D value="5390.5" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.060341" /> + <B value="155.36" /> + <C value="-4.6785" /> + <D value="0.015523" /> + <E value="-0.000038165" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="377.59" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-260.51" /> + <B value="0.58623" /> + <C value="-1.7838E+08" /> + <D value="-1.6691E+09" /> + <Tmin units="K" value="259.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.022524" /> + <B value="0.70561" /> + <C value="-2.4028" /> + <D value="-0.0019215" /> + <E value="-0.0000032256" /> + <Tmin units="K" value="119.36" /> + <Tmax units="K" value="415.55" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13749" /> + <B value="162.87" /> + <C value="-0.095843" /> + <D value="0.000021301" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.716" /> + <B value="2058.7" /> + <C value="-35.364" /> + <Tmin units="K" value="259.3" /> + <Tmax units="K" value="388.71" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.9112" /> + <B value="-0.029433" /> + <C value="0.00003364" /> + <Tmin units="K" value="130" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.169758" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.783204E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="299.7975" /> +<RacketParameter name="Rackett parameter" units="_" value="0.281776" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="59.73" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.34884" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.025" /> +<SpecificGravity name="Specific gravity" units="_" value="0.919257" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.100107" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0646597" /> +<UniquacR name="UNIQUAC r" units="_" value="1.9124" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.492" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.4731" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.100107" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17766.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0646597" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="46" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="32" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="35" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="46" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="45" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-01-4" /> +<Smiles name="SMILES" value="C=C[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1851" /> +<CompoundID name="Name" value="Acetyl chloride" /> +<StructureFormula name="Structure" value="CH3COCl" /> +<Family name="Family" value="71" /> +<CriticalTemperature name="Critical temperature" units="K" value="508" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.196" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="323.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160.3" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0945737" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="78.4976" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0713449" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.334018" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.712E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03699" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.52E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.4351E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.058E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="295000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.75307E+08" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.7599E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.469" /> + <B value="-0.013585" /> + <Tmin units="K" value="64.12" /> + <Tmax units="K" value="160.3" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4254" /> + <B value="0.27938" /> + <C value="508" /> + <D value="0.26304" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="508" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="99.17638" /> + <B value="-7177.914" /> + <C value="-11.22425" /> + <D value="-0.0000057394" /> + <E value="2" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="508" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.0E+07" /> + <B value="0.3" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="519.35" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42690" /> + <B value="1356.4" /> + <C value="-2.0032" /> + <D value="0.038796" /> + <E value="-0.000032805" /> + <Tmin units="K" value="227.44" /> + <Tmax units="K" value="381" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55490" /> + <B value="-733.46" /> + <C value="11.97" /> + <D value="-0.00022853" /> + <E value="6.1958E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12026" /> + <B value="-122.6" /> + <C value="-19.118" /> + <D value="-10341" /> + <E value="16844" /> + <Tmin units="K" value="254" /> + <Tmax units="K" value="1850" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="4.4371" /> + <B value="130.26" /> + <C value="-2.2299" /> + <D value="-8.5166E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="323.9" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0377E-08" /> + <B value="0.94052" /> + <C value="79.768" /> + <D value="-9041.6" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11965" /> + <B value="1957.5" /> + <C value="-32.911" /> + <D value="0.1548" /> + <E value="-0.00027429" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="323.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-27944" /> + <B value="0.34599" /> + <C value="-4.878E+09" /> + <D value="-7.8546E+10" /> + <Tmin units="K" value="323.9" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.028314" /> + <B value="13.997" /> + <C value="-2.5681" /> + <D value="-0.00040564" /> + <E value="-0.0000031823" /> + <Tmin units="K" value="160.3" /> + <Tmax units="K" value="508" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24995.64" /> + <B value="170.9624" /> + <C value="-0.0985039" /> + <D value="0.0000221861" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-16.34649" /> + <B value="-7900" /> + <C value="-47.4" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.285" /> + <B value="3449.5" /> + <C value="-3.3316" /> + <Tmin units="K" value="306.28" /> + <Tmax units="K" value="453.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.4531" /> + <B value="-0.020401" /> + <C value="0.000018319" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="323.9" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.196053" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.310544E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="282.066" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26125" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="65.84" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0285" /> +<SpecificGravity name="Specific gravity" units="_" value="1.104" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.334018" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0712327" /> +<UniquacR name="UNIQUAC r" units="_" value="2.438365" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.208" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.334018" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20189.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0712327" /> +<CAS name="CAS number" value="75-36-5" /> +<Smiles name="SMILES" value="CC(=O)Cl" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1524" /> +<CompoundID name="Name" value="1,1,2-trichloroethane" /> +<StructureFormula name="Structure" value="CHCl2CH2Cl" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="602" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4480000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.281" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="387" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="236.5" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="236.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="44.7475" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="133.404" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0929898" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.259135" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.717E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19890" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.17E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05311" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.36E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.42E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8.097E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="337100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.13E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85565" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.685E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.57" /> + <B value="-0.006887" /> + <Tmin units="K" value="94.6" /> + <Tmax units="K" value="236.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.9055" /> + <B value="0.25465" /> + <C value="602" /> + <D value="0.30987" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="602" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="66.05096" /> + <B value="-6428.165" /> + <C value="-6.44717" /> + <D value="3.27127E-06" /> + <E value="2" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="602" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0503E+07" /> + <B value="0.64021" /> + <C value="-1.1382" /> + <D value="1.5379" /> + <E value="-0.66031" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="602" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="654700" /> + <B value="-14318" /> + <C value="123.14" /> + <D value="-0.43554" /> + <E value="0.00055528" /> + <Tmin units="K" value="117.15" /> + <Tmax units="K" value="222.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121000" /> + <B value="433.16" /> + <C value="2.2235" /> + <D value="0.034423" /> + <E value="-0.000040901" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="300" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56506" /> + <B value="-535.36" /> + <C value="12.166" /> + <D value="-0.00021958" /> + <E value="4.8605E-08" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18736" /> + <B value="-244.22" /> + <C value="-36.351" /> + <D value="-1273" /> + <E value="-10172" /> + <Tmin units="K" value="301" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-26.218" /> + <B value="1571.3" /> + <C value="2.5992" /> + <D value="-0.0000081378" /> + <E value="2" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="387" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8974E-07" /> + <B value="0.68713" /> + <C value="200.47" /> + <D value="-854.38" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.027258" /> + <B value="-78.724" /> + <C value="-0.73941" /> + <D value="-0.0030401" /> + <E value="8.8565E-07" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="482" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000095455" /> + <B value="1.0427" /> + <C value="1258.3" /> + <D value="-2960.2" /> + <Tmin units="K" value="387" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01087" /> + <B value="126.61" /> + <C value="-3.7929" /> + <D value="0.0032685" /> + <E value="-0.0000080616" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="602" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="18491.19" /> + <B value="309.57" /> + <C value="-0.272542" /> + <D value="0.0000927467" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.355533" /> + <B value="-3750" /> + <C value="-22.5" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.075" /> + <B value="3187" /> + <C value="-53.379" /> + <Tmin units="K" value="366.15" /> + <Tmax units="K" value="536.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.56855" /> + <B value="-0.035441" /> + <C value="0.000035292" /> + <Tmin units="K" value="236.5" /> + <Tmax units="K" value="387" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.282745" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.389493E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="275.1387" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267821" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="101.73" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0403" /> +<SpecificGravity name="Specific gravity" units="_" value="1.44" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.259768" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0929898" /> +<UniquacR name="UNIQUAC r" units="_" value="3.526" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.948" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.259768" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19818.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0929898" /> +<UnifacVLE name="UNIFAC" > + <group id="45" value="1" /> + <group id="49" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="31" value="1" /> + <group id="35" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="35" value="1" /> + <group id="37" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="45" value="1" /> + <group id="49" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="45" value="1" /> + <group id="49" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="44" value="1" /> + <group id="48" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-00-5" /> +<Smiles name="SMILES" value="C([Cl])([Cl])C[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1772" /> +<CompoundID name="Name" value="Acetonitrile" /> +<StructureFormula name="Structure" value="CH3CN" /> +<Family name="Family" value="38" /> +<CriticalTemperature name="Critical temperature" units="K" value="545.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4830000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.173" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.184" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="354.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="229.32" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="229.32" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="186.945" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="41.0519" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0528577" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.337886" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.841E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.31E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02837" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.31E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="7.404E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.1868E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="243290" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8167000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.10072" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.19043E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="26.156" /> + <B value="-0.012566" /> + <Tmin units="K" value="91.73" /> + <Tmax units="K" value="229.32" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3064" /> + <B value="0.22597" /> + <C value="545.5" /> + <D value="0.28678" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="545.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.90188" /> + <B value="-5635.018" /> + <C value="-6.338065" /> + <D value="5.801644E-06" /> + <E value="2" /> + <Tmin units="K" value="226.15" /> + <Tmax units="K" value="545.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.416703E+07" /> + <B value="0.0989791" /> + <C value="1.817987" /> + <D value="-3.443548" /> + <E value="1.854664" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="545.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-24879" /> + <B value="1533.9" /> + <C value="-14.715" /> + <D value="0.077647" /> + <E value="-0.00014986" /> + <Tmin units="K" value="25.75" /> + <Tmax units="K" value="224.56" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78687" /> + <B value="635.92" /> + <C value="1.7473" /> + <D value="0.02389" /> + <E value="-0.000017421" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="354.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41003" /> + <B value="-679.99" /> + <C value="11.578" /> + <D value="0.00010104" /> + <E value="-4.1014E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.0059949" /> + <B value="-17.326" /> + <C value="-84.313" /> + <D value="48578" /> + <E value="-218790" /> + <Tmin units="K" value="301.4" /> + <Tmax units="K" value="1918" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-31.531" /> + <B value="1522.1" /> + <C value="3.3306" /> + <D value="-0.0000059061" /> + <E value="2" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="436.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.1905E-08" /> + <B value="0.88581" /> + <C value="38.325" /> + <D value="87.034" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.18265" /> + <B value="8401.9" /> + <C value="-103.1" /> + <D value="0.40559" /> + <E value="-0.00056286" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="383.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="4.7622E-08" /> + <B value="2.1156" /> + <C value="30.88" /> + <D value="-14671" /> + <Tmin units="K" value="354.75" /> + <Tmax units="K" value="994.75" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.020712" /> + <B value="60.742" /> + <C value="-3.1145" /> + <D value="0.0012183" /> + <E value="-0.0000051841" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="545.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="20459.76" /> + <B value="119.5411" /> + <C value="-0.0449278" /> + <D value="3.213187E-06" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.40026" /> + <B value="-12960.1" /> + <C value="-29.78921" /> + <Tmin units="K" value="295" /> + <Tmax units="K" value="545" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.165" /> + <B value="3643.3" /> + <C value="-12.319" /> + <Tmin units="K" value="329.17" /> + <Tmax units="K" value="478.94" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.8595" /> + <B value="-0.024217" /> + <C value="0.000023868" /> + <Tmin units="K" value="229.32" /> + <Tmax units="K" value="436.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.15354" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.927671E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="80.36225" /> +<RacketParameter name="Rackett parameter" units="_" value="0.260911" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="43.27" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.05284" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0221" /> +<SpecificGravity name="Specific gravity" units="_" value="0.782" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.30759" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0526772" /> +<UniquacR name="UNIQUAC r" units="_" value="1.87" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.72" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.33826" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.338174" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24093.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0526772" /> +<UnifacVLE name="UNIFAC" > + <group id="41" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="41" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="28" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="41" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="41" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="40" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-05-8" /> +<Smiles name="SMILES" value="CC#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="201" /> +<CompoundID name="Name" value="Ethylene" /> +<StructureFormula name="Structure" value="CH2CH2" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="282.34" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5041000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1311" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.282" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="169.42" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="104" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="104" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="125.988" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="28.054" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05107" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.087" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.548E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02388" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.72E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="5.251E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.844E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="219200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3351000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.61252" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.323E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="29.172" /> + <B value="-0.027595" /> + <Tmin units="K" value="73.15" /> + <Tmax units="K" value="104" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.3782" /> + <B value="0.29542" /> + <C value="282.36" /> + <D value="0.32456" /> + <Tmin units="K" value="103.18" /> + <Tmax units="K" value="282.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="54.53229" /> + <B value="-2458.42" /> + <C value="-5.660037" /> + <D value="0.0000194185" /> + <E value="2" /> + <Tmin units="K" value="104" /> + <Tmax units="K" value="282.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.1658E+07" /> + <B value="1.2164" /> + <C value="-2.1538" /> + <D value="2.0768" /> + <E value="-0.73096" /> + <Tmin units="K" value="104" /> + <Tmax units="K" value="282.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4815.2" /> + <B value="-937.58" /> + <C value="68.923" /> + <D value="-1.0511" /> + <E value="0.0052386" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="103.97" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68016" /> + <B value="-22414" /> + <C value="286.75" /> + <D value="-1.1802" /> + <E value="0.0017304" /> + <Tmin units="K" value="99.82" /> + <Tmax units="K" value="259.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33071.93" /> + <B value="-860.0281" /> + <C value="12.22807" /> + <D value="-0.000509703" /> + <E value="1.628387E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.092447" /> + <B value="-60.239" /> + <C value="-0.7957" /> + <D value="-5.0549" /> + <E value="5.3309" /> + <Tmin units="K" value="120" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.9556" /> + <B value="288.21" /> + <C value="-0.21985" /> + <D value="-0.000010831" /> + <E value="2" /> + <Tmin units="K" value="103.1" /> + <Tmax units="K" value="260" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000021134" /> + <B value="0.41436" /> + <C value="359.51" /> + <D value="-2291.7" /> + <Tmin units="K" value="169.41" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.19499" /> + <B value="-11.178" /> + <C value="-0.31182" /> + <D value="-0.0034844" /> + <E value="3.5873E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="280" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000093247" /> + <B value="1.4607" /> + <C value="410.48" /> + <D value="-44405" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="590.92" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.002859" /> + <B value="236.18" /> + <C value="-7.9878" /> + <D value="0.032145" /> + <E value="-0.000097469" /> + <Tmin units="K" value="104" /> + <Tmax units="K" value="272.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="35095" /> + <B value="-73.018" /> + <C value="0.48182" /> + <D value="-0.00055948" /> + <E value="2.0878E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.89" /> + <B value="1502.3" /> + <C value="-8.9148" /> + <Tmin units="K" value="169.41" /> + <Tmax units="K" value="253.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.3856" /> + <B value="-0.034465" /> + <C value="0.000053356" /> + <Tmin units="K" value="103.1" /> + <Tmax units="K" value="260" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13097" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.329924E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="193.4561" /> +<RacketParameter name="Rackett parameter" units="_" value="0.281" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="41.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0177" /> +<SpecificGravity name="Specific gravity" units="_" value="0.383226" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0882" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0493214" /> +<UniquacR name="UNIQUAC r" units="_" value="1.57" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.49" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002805" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.0949" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12436.64" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.061" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-85-1" /> +<Smiles name="SMILES" value="C=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1522" /> +<CompoundID name="Name" value="1,1-dichloroethane" /> +<StructureFormula name="Structure" value="CHCl2CH3" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="523" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5100000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.236" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.277" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="330.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="176.19" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="176.19" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.21455" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.959" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08473" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.244" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.095E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18300" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04493" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.33E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.2941E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-7.259E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="305010" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7870000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95261" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.1104E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.18" /> + <B value="-0.010734" /> + <Tmin units="K" value="70.48" /> + <Tmax units="K" value="176.19" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1057" /> + <B value="0.26536" /> + <C value="523" /> + <D value="0.28703" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="504.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="66.53401" /> + <B value="-5492.415" /> + <C value="-6.715993" /> + <D value="5.298782E-06" /> + <E value="2" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="523" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.458773E+07" /> + <B value="0.555838" /> + <C value="0.0209485" /> + <D value="-0.722234" /> + <E value="0.56963" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="504.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14894" /> + <B value="1761.9" /> + <C value="-17.551" /> + <D value="0.085912" /> + <E value="-0.00013498" /> + <Tmin units="K" value="14.17" /> + <Tmax units="K" value="165.75" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115470" /> + <B value="479.34" /> + <C value="1.2009" /> + <D value="0.029511" /> + <E value="-0.000025794" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="330.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="45661" /> + <B value="-449.92" /> + <C value="11.802" /> + <D value="0.00015496" /> + <E value="-5.3829E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.065419" /> + <B value="-59.071" /> + <C value="-33.932" /> + <D value="9018.2" /> + <E value="-20873" /> + <Tmin units="K" value="261.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.7803" /> + <B value="891.16" /> + <C value="-0.14866" /> + <D value="-3.5884E-07" /> + <E value="2" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="330.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001814" /> + <B value="0.74706" /> + <C value="93.461" /> + <D value="1513.7" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.011357" /> + <B value="-64.086" /> + <C value="-0.98127" /> + <D value="-0.0039469" /> + <E value="6.6106E-07" /> + <Tmin units="K" value="156.9" /> + <Tmax units="K" value="416.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013381" /> + <B value="1.01" /> + <C value="1042.5" /> + <D value="-2442" /> + <Tmin units="K" value="330.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.043274" /> + <B value="-3.8245" /> + <C value="-2.0709" /> + <D value="-0.0019704" /> + <E value="-1.9129E-07" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="504.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="21701" /> + <B value="206.64" /> + <C value="-0.056123" /> + <D value="-0.000086055" /> + <E value="5.3462E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.65507" /> + <B value="-8350" /> + <C value="-50.1" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.36" /> + <B value="2884.3" /> + <C value="-37.086" /> + <Tmin units="K" value="318.35" /> + <Tmax units="K" value="468.24" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.60084" /> + <B value="-0.045249" /> + <C value="0.000058588" /> + <Tmin units="K" value="176.19" /> + <Tmax units="K" value="330.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2369" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.38154E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="336.0022" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="83.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.83715" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0336" /> +<SpecificGravity name="Specific gravity" units="_" value="1.18256" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23646" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0847207" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9617" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.532" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5103" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.244612" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18299.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0847207" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="49" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="35" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="37" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="49" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="48" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-34-3" /> +<Smiles name="SMILES" value="CC([Cl])[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1523" /> +<CompoundID name="Name" value="1,2-dichloroethane" /> +<StructureFormula name="Structure" value="CH2ClCH2Cl" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="561" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.22" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="356.66" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="237.49" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="237.49" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="237.127" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.959" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07945" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.286" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.827E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20260" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0437" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.3E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.2979E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-7.3945E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="308280" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8830000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.98897" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.105E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.854" /> + <B value="2.2061E-09" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="232.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1942" /> + <B value="0.27053" /> + <C value="561.61" /> + <D value="0.29157" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="561.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.47902" /> + <B value="-6503.169" /> + <C value="-8.960273" /> + <D value="7.32894E-06" /> + <E value="2" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="561.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.072427E+07" /> + <B value="0.517321" /> + <C value="0.205828" /> + <D value="-0.637156" /> + <E value="0.265499" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="544.54" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="32947" /> + <B value="-881.85" /> + <C value="32.363" /> + <D value="-0.29817" /> + <E value="0.00092602" /> + <Tmin units="K" value="40.69" /> + <Tmax units="K" value="179.69" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92757" /> + <B value="224.15" /> + <C value="8.5223" /> + <D value="0.0025656" /> + <E value="0.000005106" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="522.04" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62073" /> + <B value="-758.84" /> + <C value="12.345" /> + <D value="-0.0004196" /> + <E value="0.0000001146" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15478" /> + <B value="-169.14" /> + <C value="-26.602" /> + <D value="737.05" /> + <E value="-4862.1" /> + <Tmin units="K" value="243" /> + <Tmax units="K" value="1964" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="25.747" /> + <B value="-385.45" /> + <C value="-5.5912" /> + <D value="0.0000027937" /> + <E value="2" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="544.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1983E-07" /> + <B value="0.79504" /> + <C value="20.791" /> + <D value="14003" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.015945" /> + <B value="-110.67" /> + <C value="-0.74013" /> + <D value="-0.0032664" /> + <E value="-5.0786E-07" /> + <Tmin units="K" value="244.26" /> + <Tmax units="K" value="499.82" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00023592" /> + <B value="0.93945" /> + <C value="1368.6" /> + <D value="23794" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.022707" /> + <B value="74.78" /> + <C value="-2.954" /> + <D value="0.00056054" /> + <E value="-0.0000041954" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="544.54" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="24860" /> + <B value="192.87" /> + <C value="-0.03359" /> + <D value="-0.000094203" /> + <E value="0.0000000513" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-8.970346" /> + <B value="-5150" /> + <C value="-30.9" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.473" /> + <B value="3186" /> + <C value="-36.407" /> + <Tmin units="K" value="337.48" /> + <Tmax units="K" value="499.82" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.994" /> + <B value="-0.021914" /> + <C value="0.000015517" /> + <Tmin units="K" value="237.49" /> + <Tmax units="K" value="544.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.231863" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.805919E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="267.5597" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="83.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.73831" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0334" /> +<SpecificGravity name="Specific gravity" units="_" value="1.2604" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2876" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0794424" /> +<UniquacR name="UNIQUAC r" units="_" value="2.88" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.52" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2388" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2876" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20249.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0794424" /> +<UnifacVLE name="UNIFAC" > + <group id="45" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="31" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="35" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="45" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="45" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="44" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-06-2" /> +<Smiles name="SMILES" value="[Cl]CC[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1002" /> +<CompoundID name="Name" value="Acetaldehyde" /> +<StructureFormula name="Structure" value="CH3CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="466" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5550000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.154" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.221" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="294" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="150.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="150.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.323203" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="44.0526" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0568878" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.290734" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.083E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.97E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02881" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.49E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.664E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.333E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="264200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3220000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.19343" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.1045E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="27.289" /> + <B value="-0.020316" /> + <Tmin units="K" value="60.06" /> + <Tmax units="K" value="150.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.2346" /> + <B value="0.22392" /> + <C value="466" /> + <D value="0.25025" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="455.37" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="132.6058" /> + <B value="-7086.883" /> + <C value="-17.42481" /> + <D value="0.0000237457" /> + <E value="2" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="466" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.4565E+07" /> + <B value="-6.1925" /> + <C value="18.559" /> + <D value="-20.707" /> + <E value="8.5605" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="449.38" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="65440" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="72077" /> + <B value="1068.4" /> + <C value="-6.4275" /> + <D value="0.06878" /> + <E value="-0.000079154" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="294" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42578" /> + <B value="-730.39" /> + <C value="11.883" /> + <D value="0.000033485" /> + <E value="-3.0296E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.078952" /> + <B value="-74.81" /> + <C value="-19.77" /> + <D value="936.76" /> + <E value="-8295.3" /> + <Tmin units="K" value="230.5" /> + <Tmax units="K" value="1844" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-4.0316" /> + <B value="623.05" /> + <C value="-1.1589" /> + <D value="8.4583E-07" /> + <E value="2" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="444.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1933E-07" /> + <B value="0.78879" /> + <C value="65.293" /> + <D value="1023.3" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.014392" /> + <B value="-40.45" /> + <C value="-0.67323" /> + <D value="-0.0036191" /> + <E value="0.0000011083" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="410.93" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="3.2627E-07" /> + <B value="1.8293" /> + <C value="-23.073" /> + <D value="3397.7" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="994" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.038609" /> + <B value="8.1469" /> + <C value="-2.3156" /> + <D value="-0.0012955" /> + <E value="-0.0000017377" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="449.38" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7716" /> + <B value="182.3" /> + <C value="-0.1007" /> + <D value="0.0000238" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-25.20353" /> + <B value="-10000" /> + <C value="-65.4" /> + <Tmin units="K" value="259.15" /> + <Tmax units="K" value="429.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.688" /> + <B value="3543.8" /> + <C value="23.246" /> + <Tmin units="K" value="282.85" /> + <Tmax units="K" value="416.13" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.38" /> + <B value="-0.03568" /> + <C value="0.000039369" /> + <Tmin units="K" value="150.15" /> + <Tmax units="K" value="444.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.15309" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.120889E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="132.7735" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="47.15" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.05829" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0217" /> +<SpecificGravity name="Specific gravity" units="_" value="0.778" /> 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<group id="1" value="1" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-07-0" /> +<Smiles name="SMILES" value="CC=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1441" /> +<CompoundID name="Name" value="Ethylene oxide" /> +<StructureFormula name="Structure" value="CH2OCH2" /> +<Family name="Family" value="63" /> +<CriticalTemperature name="Critical temperature" units="K" value="469.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7190000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.140296" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25876" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="283.6" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.78791" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="44.0526" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0508328" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.197447" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.937E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02416" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.3E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.263E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.323E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="242990" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5171400" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78776" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.218E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="29.78" /> + <B value="-0.02052" /> + <Tmin units="K" value="64.26" /> + <Tmax units="K" value="160.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.99773" /> + <B value="0.19368" /> + <C value="469.15" /> + <D value="0.19965" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="468.93" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="69.60869" /> + <B value="-4890.744" /> + <C value="-7.346771" /> + <D value="8.198478E-06" /> + <E value="2" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="469.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9285E+07" /> + <B value="3.2175" /> + <C value="-7.404" /> + <D value="7.8553" /> + <E value="-3.1858" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="468.93" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20332" /> + <B value="1447.4" /> + <C value="-11.168" /> + <D value="0.034509" /> + <E value="0.0000067015" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="160.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81911" /> + <B value="-50003" /> + <C value="534.49" /> + <D value="-1.8654" /> + <E value="0.00223" /> + <Tmin units="K" value="160.6" /> + <Tmax units="K" value="285" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="31884.09" /> + <B value="-715.0886" /> + <C value="12.13937" /> + <D value="-0.0000867837" /> + <E value="-5.187264E-09" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.05805" /> + <B value="-49.435" /> + <C value="-18.537" /> + <D value="7195.3" /> + <E value="-17758" /> + <Tmin units="K" value="234.57" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.5785" /> + <B value="634.7" /> + <C value="-0.32031" /> + <D value="-8.1095E-08" /> + <E value="2" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="469.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010777" /> + <B value="0.52994" /> + <C value="452.12" /> + <D value="-16957" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="1223.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.2748" /> + <B value="8.1093" /> + <C value="-0.70065" /> + <D value="-0.00041054" /> + <E value="-6.2588E-07" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="433.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.00032904" /> + <B value="1.1711" /> + <C value="-7027.1" /> + <D value="89001" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.041866" /> + <B value="-3.1134" /> + <C value="-2.1272" /> + <D value="-0.0015044" /> + <E value="-0.0000015749" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="452.91" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-7520.322" /> + <B value="222.0616" /> + <C value="-0.125595" /> + <D value="0.0000259182" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-13.87179" /> + <B value="-7000" /> + <C value="-42" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.753" /> + <B value="2668.9" /> + <C value="-22.526" /> + <Tmin units="K" value="282.36" /> + <Tmax units="K" value="420.44" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.1876" /> + <B value="-0.041268" /> + <C value="0.000058903" /> + <Tmin units="K" value="160.65" /> + <Tmax units="K" value="303.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.13515" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.910399E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="235.8602" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="47.15" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.01111" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.02" /> +<SpecificGravity name="Specific gravity" units="_" value="0.88208" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2114" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0497046" /> +<UniquacR name="UNIQUAC r" units="_" value="1.5927" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.32" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.12867" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.202" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21584" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0497046" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="21" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-21-8" /> +<Smiles name="SMILES" value="C1OC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1252" /> +<CompoundID name="Name" value="Acetic acid" /> +<StructureFormula name="Structure" value="CH3COOH" /> +<Family name="Family" value="50" /> +<CriticalTemperature name="Critical temperature" units="K" value="594.45" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5790000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.171" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.2" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="391.04" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="289.81" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="289.81" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1280" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.053" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05753" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.46" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.61E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0333" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.328E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.745E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="282500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.173E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.29616" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.866E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.877" /> + <B value="-0.0096568" /> + <Tmin units="K" value="115.92" /> + <Tmax units="K" value="289.81" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0627" /> + <B value="0.22174" /> + <C value="594.76" /> + <D value="0.22566" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="594.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.50607" /> + <B value="-7603.906" /> + <C value="-9.655308" /> + <D value="7.168835E-06" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="594.75" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6203E+07" /> + <B value="6.7121" /> + <C value="-17.45" /> + <D value="17.2" /> + <E value="-6.0038" /> + <Tmin units="K" value="289.81" /> + <Tmax units="K" value="591.95" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12076" /> + <B value="1070.4" /> + <C value="-5.5698" /> + <D value="0.01112" /> + <E value="-9.9868E-07" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="289.81" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49034" /> + <B value="1051.1" /> + <C value="0.77564" /> + <D value="0.031667" /> + <E value="-0.000028344" /> + <Tmin units="K" value="289.69" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="40110" /> + <B value="-588.24" /> + <C value="12.017" /> + <D value="0.00016249" /> + <E value="-8.6918E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-58.528" /> + <B value="2990.9" /> + <C value="7.4911" /> + <D value="-0.000011028" /> + <E value="2" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="391.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.3395E-09" /> + <B value="1.24" /> + <C value="-175.09" /> + <D value="25013" /> + <Tmin units="K" value="289.81" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11159" /> + <B value="-531.13" /> + <C value="1.6359" /> + <D value="-0.009369" /> + <E value="-7.1996E-07" /> + <Tmin units="K" value="274.09" /> + <Tmax units="K" value="391.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.34137" /> + <B value="-0.80579" /> + <C value="-824.3" /> + <D value="175840" /> + <Tmin units="K" value="391.05" /> + <Tmax units="K" value="468.55" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.025913" /> + <B value="31.086" /> + <C value="-2.8254" /> + <D value="0.000036752" /> + <E value="-0.0000025639" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="591.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="36376" /> + <B value="-19.93" /> + <C value="0.56181" /> + <D value="-0.00072868" /> + <E value="2.8918E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.091204" /> + <B value="-3100" /> + <C value="-18.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.785" /> + <B value="4151.5" /> + <C value="-22.49" /> + <Tmin units="K" value="361.02" /> + <Tmax units="K" value="533.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.57433" /> + <B value="-0.034964" /> + <C value="0.00003435" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="391.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.17407" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.14509E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="118.2324" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="53.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.05202" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0235" /> +<SpecificGravity name="Specific gravity" units="_" value="1.0515" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.43099" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0575804" /> +<UniquacR name="UNIQUAC r" units="_" value="2.23" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.04" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.92225" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.4566" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18501.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0575804" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="23" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="24" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="64-19-7" /> +<Smiles name="SMILES" value="CC(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1301" /> +<CompoundID name="Name" value="Methyl formate" /> +<StructureFormula name="Structure" value="HCOOCH3" /> +<Family name="Family" value="55" /> +<CriticalTemperature name="Critical temperature" units="K" value="487.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.172" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="304.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="174.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="174.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.88085" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.053" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06214" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.253" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.387E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20500" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.9E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03251" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.09E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.524E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.95E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="285200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7531000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86547" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.924E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.868" /> + <B value="-0.015242" /> + <Tmin units="K" value="69.66" /> + <Tmax units="K" value="174.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.213" /> + <B value="0.23619" /> + <C value="487.2" /> + <D value="0.24621" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="487.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="70.6458" /> + <B value="-5401.751" /> + <C value="-7.334787" /> + <D value="5.934343E-06" /> + <E value="2" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="487.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.0578E+07" /> + <B value="3.7855" /> + <C value="-9.0874" /> + <D value="9.6043" /> + <E value="-3.7868" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="487.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="78860" /> + <Tmin units="K" value="293" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97064" /> + <B value="3377.4" /> + <C value="-42.373" /> + <D value="0.22648" /> + <E value="-0.00029763" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="304.9" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41319" /> + <B value="-570.15" /> + <C value="12.038" /> + <D value="-0.000034216" /> + <E value="-2.7109E-11" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.095846" /> + <B value="-103.82" /> + <C value="-15.924" /> + <D value="-865.24" /> + <E value="-816.67" /> + <Tmin units="K" value="243.6" /> + <Tmax units="K" value="1948.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.949" /> + <B value="1214.4" /> + <C value="-0.53562" /> + <D value="0.000010346" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="304.9" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000069776" /> + <B value="0.31537" /> + <C value="1034.6" /> + <D value="13.293" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0090363" /> + <B value="23.594" /> + <C value="-1.5627" /> + <D value="0.00089283" /> + <E value="-0.0000058101" /> + <Tmin units="K" value="146.16" /> + <Tmax units="K" value="386.16" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-817050" /> + <B value="-0.23016" /> + <C value="2.5314E+08" /> + <D value="-1.5205E+12" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013259" /> + <B value="47.144" /> + <C value="-3.0417" /> + <D value="0.001159" /> + <E value="-0.0000083817" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="470.72" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="18932" /> + <B value="149.77" /> + <C value="0.096448" /> + <D value="-0.00024287" /> + <E value="1.1158E-07" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-7.378946" /> + <B value="-4250" /> + <C value="-25.5" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.436" /> + <B value="2622.4" /> + <C value="-40.294" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="437.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0549" /> + <B value="-0.05168" /> + <C value="0.000071381" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="304.9" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.16931" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.348593E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="232.362" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="53.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.22908" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0245" /> +<SpecificGravity name="Specific gravity" units="_" value="0.981244" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.25698" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0620841" /> +<UniquacR name="UNIQUAC r" units="_" value="2.1431" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.036" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.86272" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.257" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20503.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0620841" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="24" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="23" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="24" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="23" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-31-3" /> +<Smiles name="SMILES" value="COC(=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1503" /> +<CompoundID name="Name" value="Ethyl chloride" /> +<StructureFormula name="Structure" value="CH3CH2Cl" /> +<Family name="Family" value="65" /> +<CriticalTemperature name="Critical temperature" units="K" value="460.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5300000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.199" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="285.42" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="136.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="134.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.1249" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="64.514" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07258" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.194" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.267E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03552" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.1226E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6.0499E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="275780" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4451800" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.77201" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.2849E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="21.614" /> + <B value="-0.018098" /> + <Tmin units="K" value="53.92" /> + <Tmax units="K" value="134.8" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3553" /> + <B value="0.26895" /> + <C value="460.36" /> + <D value="0.24994" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="460.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="51.28342" /> + <B value="-4206.393" /> + <C value="-4.478839" /> + <D value="3.812824E-06" /> + <E value="2" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="460.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.61548E+07" /> + <B value="0.981924" /> + <C value="-2.026046" /> + <D value="2.205811" /> + <E value="-0.774155" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="443.22" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13544" /> + <B value="1361" /> + <C value="-5.3607" /> + <D value="-0.058393" /> + <E value="0.00049341" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="134.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95946" /> + <B value="-7247" /> + <C value="67.469" /> + <D value="-0.16696" /> + <E value="0.00017795" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="340" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="12765.96" /> + <B value="-117.0948" /> + <C value="11.04141" /> + <D value="0.00111696" /> + <E value="-3.565557E-07" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11811" /> + <B value="-121.34" /> + <C value="-10.857" /> + <D value="-276.9" /> + <E value="96.111" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="1841.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.065" /> + <B value="698.32" /> + <C value="-0.097691" /> + <D value="8.0018E-08" /> + <E value="2" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2572E-07" /> + <B value="0.66869" /> + <C value="165.43" /> + <D value="-2726.9" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.062544" /> + <B value="150.84" /> + <C value="-4.3182" /> + <D value="0.012599" /> + <E value="-0.000031799" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="373.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-19.83" /> + <B value="0.20145" /> + <C value="-728060" /> + <D value="-2.7917E+08" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.036834" /> + <B value="33.167" /> + <C value="-2.7206" /> + <D value="0.000040391" /> + <E value="-0.0000033391" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="443.22" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="25185" /> + <B value="82.189" /> + <C value="0.24669" /> + <D value="-0.00037831" /> + <E value="1.5556E-07" /> + <Tmin units="K" value="134.8" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-8.394" /> + <B value="-4725" /> + <C value="-28.35" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.412" /> + <B value="2616.2" /> + <C value="-20.799" /> + <Tmin units="K" value="276.6" /> + <Tmax units="K" value="408.95" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.7339" /> + <B value="-0.03541" /> + <C value="0.000044884" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.1858" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.45E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="423" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="64.35" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0268" /> +<SpecificGravity name="Specific gravity" units="_" value="0.902494" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.18795" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0708426" /> +<UniquacR name="UNIQUAC r" units="_" value="2.3665" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.112" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.190636" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17772.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0708426" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="45" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="31" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="35" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="45" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="44" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-00-3" /> +<Smiles name="SMILES" value="CC[Cl]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2" /> +<CompoundID name="Name" value="Ethane" /> +<StructureFormula name="Structure" value="CH3CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="305.32" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4872000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1455" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.279" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="184.55" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="90.352" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="90.352" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.13" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="30.07" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04615" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.099" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.826E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12400" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02734" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.24E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.382E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.192E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="229120" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2859000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.68638" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.42864E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="25.301" /> + <B value="-0.012024" /> + <Tmin units="K" value="23.15" /> + <Tmax units="K" value="90.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3749" /> + <B value="0.23949" /> + <C value="305.43" /> + <D value="0.22875" /> + <Tmin units="K" value="88.71" /> + <Tmax units="K" value="305.42" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="61.43744" /> + <B value="-2814.319" /> + <C value="-6.778053" /> + <D value="0.0000210827" /> + <E value="2" /> + <Tmin units="K" value="90.35" /> + <Tmax units="K" value="305.42" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.3996E+07" /> + <B value="1.4625" /> + <C value="-2.8991" /> + <D value="2.8421" /> + <E value="-0.99532" /> + <Tmin units="K" value="89.88" /> + <Tmax units="K" value="305.33" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7021.9" /> + <B value="-1326.3" /> + <C value="90.192" /> + <D value="-1.4782" /> + <E value="0.0082308" /> + <Tmin units="K" value="15.53" /> + <Tmax units="K" value="78.55" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68726" /> + <B value="-1953.6" /> + <C value="31.772" /> + <D value="-0.10571" /> + <E value="0.00019673" /> + <Tmin units="K" value="88.71" /> + <Tmax units="K" value="290" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="35666.22" /> + <B value="-616.5198" /> + <C value="11.69914" /> + <D value="0.000444525" /> + <E value="-1.541942E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.080874" /> + <B value="-61.025" /> + <C value="-1.5752" /> + <D value="9.7998" /> + <E value="-13.178" /> + <Tmin units="K" value="115" /> + <Tmax units="K" value="1773.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-33.92204" /> + <B value="743.404" /> + <C value="4.302492" /> + <D value="-0.0000364469" /> + <E value="2" /> + <Tmin units="K" value="90.35" /> + <Tmax units="K" value="300" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.2452E-07" /> + <B value="0.58906" /> + <C value="188.8" /> + <D value="-2953.8" /> + <Tmin units="K" value="90.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.073876" /> + <B value="-9.6787" /> + <C value="-0.67405" /> + <D value="-0.003407" /> + <E value="-0.0000022023" /> + <Tmin units="K" value="90.35" /> + <Tmax units="K" value="300" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000074549" /> + <B value="1.168" /> + <C value="506.4" /> + <D value="-881.74" /> + <Tmin units="K" value="184.55" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0092564" /> + <B value="30.13" /> + <C value="-3.5743" /> + <D value="0.0026003" /> + <E value="-0.000021736" /> + <Tmin units="K" value="89.88" /> + <Tmax units="K" value="305.32" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34738" /> + <B value="-36.808" /> + <C value="0.4706" /> + <D value="-0.000553" /> + <E value="2.0678E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.962" /> + <B value="1665.8" /> + <C value="-7.8809" /> + <Tmin units="K" value="183.85" /> + <Tmax units="K" value="273.32" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.6951" /> + <B value="-0.027749" /> + <C value="0.000033258" /> + <Tmin units="K" value="90.35" /> + <Tmax units="K" value="300" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.14575" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.540889E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="201.2999" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2793" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="45.66" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.42475" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0197" /> +<SpecificGravity name="Specific gravity" units="_" value="0.355683" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0983" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0551979" /> +<UniquacR name="UNIQUAC r" units="_" value="1.8022" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.696" /> +<UniquacQP name="UNIQUAC q'" units="_" value="1.696" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.012416" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.72531" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.0908" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12375.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0551979" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="6" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="230" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-84-0" /> +<Smiles name="SMILES" value="CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1102" /> +<CompoundID name="Name" value="Ethanol" /> +<StructureFormula name="Structure" value="CH3CH2OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="513.92" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6148000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.167" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.24" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="351.8" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="159.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="159.05" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000495642" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="46.069" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05868" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.649" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.259E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="26140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.64E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03194" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.93E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.3495E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.6785E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="280640" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4931000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3327" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.235E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="24.584" /> + <B value="-0.016742" /> + <Tmin units="K" value="63.62" /> + <Tmax units="K" value="159.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3539" /> + <B value="0.24957" /> + <C value="515.66" /> + <D value="0.22099" /> + <Tmin units="K" value="159" /> + <Tmax units="K" value="515.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="88.0754" /> + <B value="-7652.06" /> + <C value="-9.471507" /> + <D value="5.928087E-06" /> + <E value="2" /> + <Tmin units="K" value="159.05" /> + <Tmax units="K" value="516.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3899E+07" /> + <B value="1.2782" /> + <C value="-2.673" /> + <D value="2.7973" /> + <E value="-1.0209" /> + <Tmin units="K" value="159.05" /> + <Tmax units="K" value="515.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12797" /> + <B value="1133.1" /> + <C value="-7.3716" /> + <D value="0.021296" /> + <E value="-0.0000012564" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="159" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76684" /> + <B value="675.72" /> + <C value="-0.093875" /> + <D value="0.037153" /> + <E value="-0.000031214" /> + <Tmin units="K" value="158.5" /> + <Tmax units="K" value="399.82" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44530" /> + <B value="-660.89" /> + <C value="12.153" /> + <D value="0.000019532" /> + <E value="-1.5636E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.03174" /> + <B value="-35.721" /> + <C value="-17.382" /> + <D value="-6686.6" /> + <E value="-21212" /> + <Tmin units="K" value="263" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="8.061" /> + <B value="774.76" /> + <C value="-3.0701" /> + <D value="-4.3408E-09" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="440" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2467E-07" /> + <B value="0.7862" /> + <C value="76.034" /> + <D value="-2017.3" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10247" /> + <B value="-120.39" /> + <C value="-0.48487" /> + <D value="-0.0071706" /> + <E value="0.000003461" /> + <Tmin units="K" value="159.05" /> + <Tmax units="K" value="353.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.01001" /> + <B value="0.64925" /> + <C value="-7360.5" /> + <D value="-255250" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.078773" /> + <B value="19.874" /> + <C value="-2.3731" /> + <D value="0.00067227" /> + <E value="-0.0000021132" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="503.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="36550" /> + <B value="5.2215" /> + <C value="0.46112" /> + <D value="-0.00058401" /> + <E value="2.2324E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="121" /> + <A value="-25.13869" /> + <B value="17834.39" /> + <C value="-2.936184" /> + <D value="0.0226118" /> + <E value="1.015427" /> + <Tmin units="K" value="288" /> + <Tmax units="K" value="510" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.994" /> + <B value="3337.3" /> + <C value="-60.406" /> + <Tmin units="K" value="308.5" /> + <Tmax units="K" value="458.7" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.9282" /> + <B value="-0.045463" /> + <C value="0.000042849" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="440" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.169282" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.31E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="431" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="51.77" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.96946" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0277" /> +<SpecificGravity name="Specific gravity" units="_" value="0.79598" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.634" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0586177" /> +<UniquacR name="UNIQUAC r" units="_" value="2.11" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.97" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.92" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="1.678665" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.216396" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-3.1879" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.634" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="26133.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0586177" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="64-17-5" /> +<Smiles name="SMILES" value="CCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1401" /> +<CompoundID name="Name" value="Dimethyl ether" /> +<StructureFormula name="Structure" value="CH3OCH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="400.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.17" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="248.31" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="131.66" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="131.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.04959" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="46.069" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06907" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.191" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.154E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15120" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03104" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.841E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.128E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="266700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4937000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.77572" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.3284E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="24.059" /> + <B value="-0.020492" /> + <Tmin units="K" value="52.66" /> + <Tmax units="K" value="131.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4889" /> + <B value="0.26123" /> + <C value="400.1" /> + <D value="0.27948" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="400.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="50.32175" /> + <B value="-3631.453" /> + <C value="-4.444735" /> + <D value="5.290757E-06" /> + <E value="2" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="400.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.8521E+07" /> + <B value="2.2845" /> + <C value="-5.7518" /> + <D value="6.5695" /> + <E value="-2.6976" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="400.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13616" /> + <B value="1241.9" /> + <C value="-7.8805" /> + <D value="0.023826" /> + <E value="0.0000089126" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="131.64" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97754" /> + <B value="353.35" /> + <C value="-1.896" /> + <D value="0.040999" /> + <E value="-0.000017816" /> + <Tmin units="K" value="131.64" /> + <Tmax units="K" value="250" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37573.94" /> + <B value="-346.059" /> + <C value="11.12596" /> + <D value="0.00118434" /> + <E value="-4.086847E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1196" /> + <B value="-114.27" /> + <C value="-4.7652" /> + <D value="-552.86" /> + <E value="923.94" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.661" /> + <B value="449.83" /> + <C value="0.0072727" /> + <D value="-3.6906E-08" /> + <E value="2" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="248.31" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000027281" /> + <B value="0.3952" /> + <C value="534.12" /> + <D value="2319" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15344" /> + <B value="-11.847" /> + <C value="-0.56462" /> + <D value="-0.0022104" /> + <E value="5.6048E-07" /> + <Tmin units="K" value="120.03" /> + <Tmax units="K" value="320.03" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.059968" /> + <B value="0.26671" /> + <C value="1018.3" /> + <D value="1098900" /> + <Tmin units="K" value="248.31" /> + <Tmax units="K" value="1500" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0093353" /> + <B value="46.031" /> + <C value="-3.4828" /> + <D value="0.0024176" /> + <E value="-0.000014319" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="400.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="36259" /> + <B value="50.469" /> + <C value="0.24104" /> + <D value="-0.00029774" /> + <E value="1.0659E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="4" /> + <A value="14.87198" /> + <B value="-0.0266292" /> + <C value="-0.0000434922" /> + <D value="0.0000000821" /> + <Tmin units="K" value="155" /> + <Tmax units="K" value="510" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.354" /> + <B value="2237.8" /> + <C value="-20.775" /> + <Tmin units="K" value="241.96" /> + <Tmax units="K" value="357.71" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.0837" /> + <B value="-0.041241" /> + <C value="0.000073668" /> + <Tmin units="K" value="131.65" /> + <Tmax units="K" value="248.31" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.18366" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.21E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="432" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="51.77" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.04503" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0233" /> +<SpecificGravity name="Specific gravity" units="_" value="0.670302" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1972" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0703107" /> +<UniquacR name="UNIQUAC r" units="_" value="2.0461" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.936" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.17891" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15212.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0703107" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="115-10-6" /> +<Smiles name="SMILES" value="COC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1201" /> +<CompoundID name="Name" value="Ethylene glycol" /> +<StructureFormula name="Structure" value="HOCH2CH2OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="719" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8200000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.191" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="470.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="260.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="260.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.21922" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="62.0678" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.055908" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.506776" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.564E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="33840" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.04E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03654" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.922E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.018E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="304891" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9958000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.25835" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.0527E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.236" /> + <B value="-0.009952" /> + <Tmin units="K" value="104.06" /> + <Tmax units="K" value="260.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3106" /> + <B value="0.25084" /> + <C value="720" /> + <D value="0.21838" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="695.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.11797" /> + <B value="-9617.267" /> + <C value="-5.83171" /> + <D value="-1.13705E-06" /> + <E value="2" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="720" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.414E+07" /> + <B value="0.16807" /> + <C value="-0.19694" /> + <D value="1.0417" /> + <E value="-0.61488" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="695.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="24975" /> + <B value="-137.65" /> + <C value="6.7837" /> + <D value="-0.041927" /> + <E value="0.000088083" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="240" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86990" /> + <B value="-72.326" /> + <C value="9.7466" /> + <D value="0.0065456" /> + <E value="-0.0000047" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="493.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="52948" /> + <B value="-604.61" /> + <C value="12.115" /> + <D value="0.00010607" /> + <E value="-4.9352E-08" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.078528" /> + <B value="282.59" /> + <C value="-200.74" /> + <D value="1071400" /> + <E value="-5423600" /> + <Tmin units="K" value="360" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-309.38" /> + <B value="14928" /> + <C value="45.49" /> + <D value="-0.000044405" /> + <E value="2" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="576" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2284E-07" /> + <B value="0.79557" /> + <C value="132.87" /> + <D value="-5540.3" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.1684" /> + <B value="-313.75" /> + <C value="-1.072" /> + <D value="-0.000058054" /> + <E value="-0.0000032443" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="470.45" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-8962900" /> + <B value="-0.31257" /> + <C value="2.5313E+09" /> + <D value="-1.2955E+13" /> + <Tmin units="K" value="279.13" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0064328" /> + <B value="94.796" /> + <C value="-3.4232" /> + <D value="0.001824" /> + <E value="-0.0000039732" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="470.45" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="12781" /> + <B value="255.9" /> + <C value="-0.13868" /> + <D value="0.000028589" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-9.798016" /> + <B value="-14083.52" /> + <C value="-5.743104" /> + <Tmin units="K" value="278" /> + <Tmax units="K" value="720" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.236" /> + <B value="3826" /> + <C value="-113.27" /> + <Tmin units="K" value="433.1" /> + <Tmax units="K" value="647.39" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="11.094" /> + <B value="-0.068649" /> + <C value="0.000060412" /> + <Tmin units="K" value="260.15" /> + <Tmax units="K" value="576" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.193662" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.361602E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="378.5562" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="57.88" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0334" /> +<SpecificGravity name="Specific gravity" units="_" value="1.11071" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.48683" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0559089" /> +<UniquacR name="UNIQUAC r" units="_" value="2.41" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.25" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.48683" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="33703.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0559089" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="2" /> + <group id="15" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="2" /> + <group id="14" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="15" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="2" /> + <group id="15" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="2" /> + <group id="14" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-21-1" /> +<Smiles name="SMILES" value="OCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1820" /> +<CompoundID name="Name" value="Dimethyl sulfide" /> +<StructureFormula name="Structure" value="(CH3)2S" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="503" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.201" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="310.48" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="174.88" /> +<TriplePointTemperature name="Triple point 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entropy" units="J/kmol/K" value="285850" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7984700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.87394" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.7443E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.669" /> + <B value="-0.01188" /> + <Tmin units="K" value="69.95" /> + <Tmax units="K" value="174.88" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1867" /> + <B value="0.25844" /> + <C value="503.06" /> + <D value="0.24773" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="503.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="14.07567" /> + <B value="-3435.088" /> + <C value="1.598135" /> + <D value="-0.0000069451" /> + <E value="2" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="503.04" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.490637E+07" /> + <B value="1.721854" /> + <C value="-2.161256" /> + <D value="0.932609" /> + <E value="-0.0179494" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="491.99" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12181" /> + <B value="1107.6" /> + <C value="-5.0143" /> + <D value="0.0082042" /> + <E value="0.000012693" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="170" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112410" /> + <B value="-20036" /> + <C value="201.07" /> + <D value="-0.63397" /> + <E value="0.0007177" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="310.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56893" /> + <B value="-682.39" /> + <C value="12.01" /> + <D value="0.00013748" /> + <E value="-5.7442E-08" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11611" /> + <B value="-141.79" /> + <C value="-13.232" /> + <D value="-216.03" /> + <E value="14.289" /> + <Tmin units="K" value="251.5" /> + <Tmax units="K" value="1760.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.044" /> + <B value="992.97" /> + <C value="0.60378" /> + <D value="0.0000010306" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="310.48" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.8631E-07" /> + <B value="0.62748" /> + <C value="355.22" /> + <D value="-11800" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10006" /> + <B value="-155.98" /> + <C value="-0.57159" /> + <D value="-0.0045066" /> + <E value="-0.0000087305" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="310.48" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00026184" /> + <B value="0.91507" /> + <C value="780.75" /> + <D value="-32167" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.021126" /> + <B value="18.794" /> + <C value="-2.708" /> + <D value="-0.00021089" /> + <E value="-0.0000043376" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="485.77" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29392" /> + <B value="145.75" /> + <C value="0.049554" /> + <D value="-0.00013569" /> + <E value="5.7869E-08" /> + <Tmin units="K" value="174.88" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.185871" /> + <B value="-3150" /> + <C value="-18.9" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.142" /> + <B value="2682.7" /> + <C value="-31.19" /> + <Tmin units="K" value="303.88" /> + <Tmax units="K" value="451.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.3718" /> + <B value="-0.037395" /> + <C value="0.000048797" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="310.48" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20227" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.355323E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.2898" /> +<RacketParameter name="Rackett parameter" units="_" value="0.273888" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="68.56" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.85309" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0291" /> +<SpecificGravity name="Specific gravity" units="_" value="0.848" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19359" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0730914" /> +<UniquacR name="UNIQUAC r" units="_" value="2.5141" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.216" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.7269" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.189279" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18513.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0730914" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="102" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="102" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="122" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-18-3" /> +<Smiles name="SMILES" value="CSC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1802" /> +<CompoundID name="Name" value="Ethyl mercaptan" /> +<StructureFormula name="Structure" value="CH3CH2SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="499" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5490000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.207" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="308.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="125.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="125.26" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00113837" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="62.136" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07458" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.189" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.363E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.27E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03871" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.63E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4814000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="296100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4975000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.79757" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.7366E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.608" /> + <B value="-0.018284" /> + <Tmin units="K" value="50.1" /> + <Tmax units="K" value="125.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.203" /> + <B value="0.25909" /> + <C value="499.16" /> + <D value="0.26567" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="499.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="65.4773" /> + <B value="-5020.82" /> + <C value="-6.678317" /> + <D value="6.449817E-06" /> + <E value="2" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="499.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.1777E+07" /> + <B value="0.6898" /> + <C value="-0.36317" /> + <D value="-0.097723" /> + <E value="0.16958" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="479.47" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14082" /> + <B value="1399.4" /> + <C value="-10.378" /> + <D value="0.036681" /> + <E value="-0.0000060677" /> + <Tmin units="K" value="14" /> + <Tmax units="K" value="125.26" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112430" /> + <B value="-35384" /> + <C value="348.44" /> + <D value="-1.1065" /> + <E value="0.0012231" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="315.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39403.72" /> + <B value="-328.0582" /> + <C value="11.29594" /> + <D value="0.000950986" /> + <E value="-3.249647E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11733" /> + <B value="-135.4" /> + <C value="-13.776" /> + <D value="-593.18" /> + <E value="775.57" /> + <Tmin units="K" value="249.5" /> + <Tmax units="K" value="1996" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.854" /> + <B value="753.55" /> + <C value="0.040849" /> + <D value="-7.5884E-07" /> + <E value="2" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="308.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001695" /> + <B value="0.75553" /> + <C value="151.56" /> + <D value="-5377.8" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.021257" /> + <B value="2.7237" /> + <C value="-1.42" /> + <D value="-0.0008779" /> + <E value="-0.0000018277" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="308.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0014607" /> + <B value="0.7033" /> + <C value="1243.2" /> + <D value="53588" /> + <Tmin units="K" value="308.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.051518" /> + <B value="-2.7266" /> + <C value="-2.1105" /> + <D value="-0.0014355" /> + <E value="-5.6772E-07" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="479.47" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="32377" /> + <B value="107.68" /> + <C value="0.17061" /> + <D value="-0.0002733" /> + <E value="1.0909E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.861601" /> + <B value="-4000" /> + <C value="-24" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.188" /> + <B value="2662" /> + <C value="-32.622" /> + <Tmin units="K" value="299.82" /> + <Tmax units="K" value="440.11" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.92662" /> + <B value="-0.056615" /> + <C value="0.000088024" /> + <Tmin units="K" value="125.26" /> + <Tmax units="K" value="308.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20227" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.219166E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="308.2589" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="68.56" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.22578" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0292" /> +<SpecificGravity name="Specific gravity" units="_" value="0.836507" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19144" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0746133" /> +<UniquacR name="UNIQUAC r" units="_" value="2.551747" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.3" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.763226" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.003516" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.43784" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.192074" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18270.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0746133" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="61" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<CAS name="CAS number" value="75-08-1" /> +<Smiles name="SMILES" value="CCS" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1704" /> +<CompoundID name="Name" value="Ethylamine" /> +<StructureFormula name="Structure" value="CH3CH2NH2" /> +<Family name="Family" value="34" /> +<CriticalTemperature name="Critical temperature" units="K" value="456.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5630000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1818" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="289.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="192.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="192.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="151.827" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="45.084" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06659" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.276" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.336E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03444" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.21E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.715E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.616E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="284800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9350000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91282" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.5874E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="22.309" /> + <B value="-0.012854" /> + <Tmin units="K" value="76.86" /> + <Tmax units="K" value="192.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3663" /> + <B value="0.25297" /> + <C value="456.4" /> + <D value="0.27948" /> + <Tmin units="K" value="183.15" /> + <Tmax units="K" value="456.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="115.5255" /> + <B value="-6764.221" /> + <C value="-14.43912" /> + <D value="0.0000155603" /> + <E value="2" /> + <Tmin units="K" value="190.85" /> + <Tmax units="K" value="456.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.2765E+07" /> + <B value="0.58718" /> + <C value="-0.33502" /> + <D value="0.17251" /> + <E value="-0.0015134" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="456.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19740" /> + <B value="1233.4" /> + <C value="-7.495" /> + <D value="0.02025" /> + <E value="-7.8895E-11" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="160" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129790" /> + <B value="-12366" /> + <C value="-31.003" /> + <D value="0.53709" /> + <E value="-0.00091494" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="348.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55762" /> + <B value="-832.71" /> + <C value="12.632" /> + <D value="-0.00036845" /> + <E value="1.1147E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.097539" /> + <B value="-107.69" /> + <C value="-12.336" /> + <D value="-330.4" /> + <E value="-136.4" /> + <Tmin units="K" value="228" /> + <Tmax units="K" value="1824" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-41.853" /> + <B value="1619.5" /> + <C value="5.3649" /> + <D value="-0.000030563" /> + <E value="2" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="289.73" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0871E-07" /> + <B value="0.59417" /> + <C value="255.23" /> + <D value="-186.42" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.17744" /> + <B value="585.82" /> + <C value="-11.165" /> + <D value="0.043182" /> + <E value="-0.000095024" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="413.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.40679" /> + <B value="0.005162" /> + <C value="1280.6" /> + <D value="1721800" /> + <Tmin units="K" value="274.01" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0085203" /> + <B value="136.14" /> + <C value="-4.284" /> + <D value="0.0057402" /> + <E value="-0.000016476" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="456.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="38579" /> + <B value="17.203" /> + <C value="0.48199" /> + <D value="-0.00063681" /> + <E value="2.5301E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.139524" /> + <B value="-3150" /> + <C value="-18.9" /> + <Tmin units="K" value="275.2611" /> + <Tmax units="K" value="445.2611" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.457" /> + <B value="2460.8" /> + <C value="-42.073" /> + <Tmin units="K" value="275.03" /> + <Tmax units="K" value="403.75" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.14104" /> + <B value="-0.042353" /> + <C value="0.000044446" /> + <Tmin units="K" value="192.15" /> + <Tmax units="K" value="289.73" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.1772" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.1558E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="256.8617" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="52.51" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.09415" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0249" /> +<SpecificGravity name="Specific gravity" units="_" value="0.607317" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28709" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0656335" /> +<UniquacR name="UNIQUAC r" units="_" value="2.2703" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.084" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.54441" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.285061" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19493.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0656335" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="30" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="29" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="30" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="29" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-04-7" /> +<Smiles name="SMILES" value="CCN" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1774" /> +<CompoundID name="Name" value="Acrylonitrile" /> +<StructureFormula name="Structure" value="CH2CHCN" /> +<Family name="Family" value="38" /> +<CriticalTemperature name="Critical temperature" units="K" value="535" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4480000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.212" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.214" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="350.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="189.63" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="189.63" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.68289" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="53.0626" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0662367" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.349801" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.464E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21560" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.29E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0351" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.13E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.837E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.937E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="275300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6230000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2803" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.69E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="21.906" /> + <B value="-0.012833" /> + <Tmin units="K" value="75.85" /> + <Tmax units="K" value="189.63" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0816" /> + <B value="0.2293" /> + <C value="535" /> + <D value="0.28939" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="535" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.54771" /> + <B value="-6259.727" /> + <C value="-7.785577" /> + <D value="4.08032E-06" /> + <E value="2" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="535" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.224752E+07" /> + <B value="0.877802" /> + <C value="-0.432396" /> + <D value="-0.672186" /> + <E value="0.607598" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="535" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="378880" /> + <B value="-12940" /> + <C value="173.11" /> + <D value="-0.95095" /> + <E value="0.001872" /> + <Tmin units="K" value="109.32" /> + <Tmax units="K" value="183.69" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83847" /> + <B value="240.59" /> + <C value="6.8887" /> + <D value="0.0095277" /> + <E value="-0.0000046046" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42651" /> + <B value="-533.04" /> + <C value="11.728" /> + <D value="0.00013096" /> + <E value="-6.2176E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16669" /> + <B value="-180.08" /> + <C value="-27.078" /> + <D value="1693.8" /> + <E value="-10134" /> + <Tmin units="K" value="267.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.5429" /> + <B value="318.29" /> + <C value="-1.481" /> + <D value="-8.3759E-07" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="350.5" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.616E-08" /> + <B value="0.90278" /> + <C value="67.424" /> + <D value="-1672.6" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15669" /> + <B value="19.22" /> + <C value="-1.0721" /> + <D value="0.00025871" /> + <E value="-0.0000022582" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="350.5" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0012317" /> + <B value="1.2472" /> + <C value="60863" /> + <D value="-1968600" /> + <Tmin units="K" value="350.5" /> + <Tmax units="K" value="990.5" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.031468" /> + <B value="13.152" /> + <C value="-2.5363" /> + <D value="-0.00042782" /> + <E value="-0.0000025175" /> + <Tmin units="K" value="189.63" /> + <Tmax units="K" value="535" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="10676.73" /> + <B value="220.6432" /> + <C value="-0.156498" /> + <D value="0.0000460366" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-18.507" /> + <B value="-10000" /> + <C value="-99" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.64" /> + <B value="4865.9" /> + <C value="50.629" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="480.47" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.2702" /> + <B value="-0.022461" /> + <C value="0.000022239" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="350.5" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.186019" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.077183E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="135.7552" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259865" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="59.17" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.1648" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0272" /> +<SpecificGravity name="Specific gravity" units="_" value="0.805" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.349801" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0662367" /> +<UniquacR name="UNIQUAC r" units="_" value="2.31" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.05" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.1533" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.349801" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21555.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0662367" /> +<UnifacVLE name="UNIFAC" > + <group id="69" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="49" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="69" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="69" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="68" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-13-1" /> +<Smiles name="SMILES" value="C=CC#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="402" /> +<CompoundID name="Name" value="Methylacetylene" /> +<StructureFormula name="Structure" value="CH3CCH" /> +<Family name="Family" value="15" /> +<CriticalTemperature name="Critical temperature" units="K" value="402.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5630000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1635" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="250.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="170.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="170.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="414.934" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="40.065" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06231" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.214" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.908E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.61E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03327" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.849E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.9384E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="248360" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5350000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.81477" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.8487E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="24.138" /> + <B value="-0.01566" /> + <Tmin units="K" value="68.18" /> + <Tmax units="K" value="170.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.5983" /> + <B value="0.26361" /> + <C value="402.4" /> + <D value="0.27835" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="402.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.97649" /> + <B value="-4285.953" /> + <C value="-7.418705" /> + <D value="0.000010515" /> + <E value="2" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="402.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.4954E+07" /> + <B value="0.52948" /> + <C value="0.26449" /> + <D value="-0.89434" /> + <E value="0.5174" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="402.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="62910" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85291" /> + <B value="38.538" /> + <C value="6.7428" /> + <D value="0.016885" /> + <E value="-0.000022161" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="249.94" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="34169.26" /> + <B value="-350.7621" /> + <C value="11.18743" /> + <D value="0.000684714" /> + <E value="-2.185041E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.095128" /> + <B value="-87.916" /> + <C value="-5.1804" /> + <D value="-112.52" /> + <E value="81.984" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="1821" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.91891" /> + <B value="242.44" /> + <C value="-1.5439" /> + <D value="5.0147E-07" /> + <E value="2" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010586" /> + <B value="0.48791" /> + <C value="277.58" /> + <D value="3995.6" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="800" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.065025" /> + <B value="-121.87" /> + <C value="-0.025752" /> + <D value="-0.0097723" /> + <E value="0.0000047452" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="249.94" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00029245" /> + <B value="0.88088" /> + <C value="248.57" /> + <D value="78809" /> + <Tmin units="K" value="249.94" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013277" /> + <B value="71.214" /> + <C value="-3.6751" /> + <D value="0.0034836" /> + <E value="-0.00001379" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="402.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="26257" /> + <B value="101.52" /> + <C value="0.09703" /> + <D value="-0.00019256" /> + <E value="8.3311E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.828" /> + <B value="-1015" /> + <C value="-6.09" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="420" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.159" /> + <B value="2098.1" /> + <C value="-32.215" /> + <Tmin units="K" value="242.07" /> + <Tmax units="K" value="353.57" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.2379" /> + <B value="-0.023223" /> + <C value="0.000025756" /> + <Tmin units="K" value="170.45" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.17325" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.803432E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="251.8656" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2703" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="56.93999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.02941" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0227" /> +<SpecificGravity name="Specific gravity" units="_" value="0.620536" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2161" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0596157" /> +<UniquacR name="UNIQUAC r" units="_" value="2.1931" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.936" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002337" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.033" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2176" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18393.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0596157" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="66" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="53" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="66" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="65" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-99-7" /> +<Smiles name="SMILES" value="CC#C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="301" /> +<CompoundID name="Name" value="Propadiene" /> +<StructureFormula name="Structure" value="CH2CCH2" /> +<Family name="Family" value="14" /> +<CriticalTemperature name="Critical temperature" units="K" value="394" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5250000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1739" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.279" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="238.77" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="136.87" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="136.87" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18.2497" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="40.065" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06095" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.122" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.911E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14010" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03084" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.70603E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.905E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.008E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="243900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4400000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.52532" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.8563E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="24.735" /> + <B value="-0.020311" /> + <Tmin units="K" value="54.75" /> + <Tmax units="K" value="136.87" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.86549" /> + <B value="0.19732" /> + <C value="394" /> + <D value="0.21029" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="392.34" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.80183" /> + <B value="-3745.303" /> + <C value="-6.036523" /> + <D value="8.205156E-06" /> + <E value="2" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="394" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.54657E+07" /> + <B value="-3.722436" /> + <C value="11.45729" /> + <D value="-12.9266" /> + <E value="5.522823" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="380.47" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="62910" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78665" /> + <B value="-12422" /> + <C value="151.08" /> + <D value="-0.53356" /> + <E value="0.00065986" /> + <Tmin units="K" value="137.6" /> + <Tmax units="K" value="362.6" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="34671.52" /> + <B value="-447.4983" /> + <C value="11.46556" /> + <D value="0.000444481" /> + <E value="-1.470826E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.08647" /> + <B value="-87.335" /> + <C value="-4.7756" /> + <D value="123.57" /> + <E value="-266.38" /> + <Tmin units="K" value="196.5" /> + <Tmax units="K" value="1965" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.5153" /> + <B value="310.76" /> + <C value="-0.034725" /> + <D value="-0.0000021543" /> + <E value="2" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="313.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.3119E-07" /> + <B value="0.52792" /> + <C value="129.92" /> + <D value="8459.5" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.06063" /> + <B value="169.42" /> + <C value="-4.6941" /> + <D value="0.014436" /> + <E value="-0.000036249" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="353.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000059663" /> + <B value="1.0782" /> + <C value="9.0271" /> + <D value="65666" /> + <Tmin units="K" value="238.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.047886" /> + <B value="-2.5247" /> + <C value="-2.1453" /> + <D value="-0.0026156" /> + <E value="8.3096E-07" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="380.47" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="28294" /> + <B value="52.14" /> + <C value="0.28169" /> + <D value="-0.00042512" /> + <E value="1.7968E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.588" /> + <B value="-1610" /> + <C value="-9.66" /> + <Tmin units="K" value="230" /> + <Tmax units="K" value="400" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.034" /> + <B value="2061.4" /> + <C value="-22.057" /> + <Tmin units="K" value="236.75" /> + <Tmax units="K" value="353.4" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-5.1491" /> + <B value="-0.021234" /> + <C value="0.000029507" /> + <Tmin units="K" value="136.87" /> + <Tmax units="K" value="313.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.1655" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.818957E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="259.7674" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="56.93999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.7583" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0221" /> +<SpecificGravity name="Specific gravity" units="_" value="0.655593" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.143" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0604292" /> +<UniquacR name="UNIQUAC r" units="_" value="1.7917" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.528" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.79629" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3125" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17551" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0604292" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="7" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="7" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="7" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="7" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="463-49-0" /> +<Smiles name="SMILES" value="C=C=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="202" /> +<CompoundID name="Name" value="Propylene" /> +<StructureFormula name="Structure" value="CH2CHCH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="364.85" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.185" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.281" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="225.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="87.9" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="87.89" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00117" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="42.0797" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0832412" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.137588" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.2311E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="11890" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.22E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03408" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.06E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.023E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.264E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="267000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2936000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.7091" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.9262E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.846" /> + <B value="-0.020946" /> + <Tmin units="K" value="73.15" /> + <Tmax units="K" value="88.1" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.98129" /> + <B value="0.22226" /> + <C value="365.58" /> + <D value="0.24039" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="365.57" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="55.10362" /> + <B value="-3330.452" /> + <C value="-5.40588" /> + <D value="0.0000093641" /> + <E value="2" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="365.57" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.7525E+07" /> + <B value="0.61217" /> + <C value="-0.41646" /> + <D value="0.083772" /> + <E value="0.12092" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="365" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-1062" /> + <B value="-87.684" /> + <C value="46.783" /> + <D value="-0.8344" /> + <E value="0.0046648" /> + <Tmin units="K" value="14" /> + <Tmax units="K" value="87.89" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79790" /> + <B value="300.8" /> + <C value="5.1342" /> + <D value="0.0095615" /> + <E value="0.000012777" /> + <Tmin units="K" value="87.85" /> + <Tmax units="K" value="340" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38965.36" /> + <B value="-516.3838" /> + <C value="11.75322" /> + <D value="0.000509119" /> + <E value="-1.771348E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.10916" /> + <B value="-86.745" /> + <C value="-4.9899" /> + <D value="455.7" /> + <E value="-924.7" /> + <Tmin units="K" value="182.43" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-54.05485" /> + <B value="1437.773" /> + <C value="7.536247" /> + <D value="-0.0000342733" /> + <E value="2" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.3873E-07" /> + <B value="0.54213" /> + <C value="262.33" /> + <D value="-108.51" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.044587" /> + <B value="22.061" /> + <C value="-1.744" /> + <D value="0.0015214" /> + <E value="-0.0000078162" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="340.49" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000045373" /> + <B value="1.2" /> + <C value="415.83" /> + <D value="2757.2" /> + <Tmin units="K" value="225.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012171" /> + <B value="10.886" /> + <C value="-2.9978" /> + <D value="-0.00044205" /> + <E value="-0.0000097257" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="364.85" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5083.56" /> + <B value="225.639" /> + <C value="-0.0999265" /> + <D value="0.0000133106" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-19.10663" /> + <B value="-5950" /> + <C value="-35.7" /> + <Tmin units="K" value="208.5945" /> + <Tmax units="K" value="378.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.886" /> + <B value="1932.7" /> + <C value="-18.939" /> + <Tmin units="K" value="219.08" /> + <Tmax units="K" value="327.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.81493" /> + <B value="-0.05511" /> + <C value="0.000087429" /> + <Tmin units="K" value="87.89" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.18287" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.877396E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="246.8143" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2785" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="61.56" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.10396" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0249" /> +<SpecificGravity name="Specific gravity" units="_" value="0.520955" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1455" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.068956" /> +<UniquacR name="UNIQUAC r" units="_" value="2.25" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.02" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006163" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.14989" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1477" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13152.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.068956" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="115-07-1" /> +<Smiles name="SMILES" value="C=CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1051" /> +<CompoundID name="Name" value="Acetone" /> +<StructureFormula name="Structure" value="CH3COCH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="508.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4700000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.209" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.233" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="329.22" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="178.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="178.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.78509" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="58.08" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07394" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.307" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.746E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.61E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03904" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.157E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.513E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="295400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5774000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97946" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.659E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.677" /> + <B value="1.103E-09" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="183.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1051" /> + <B value="0.24556" /> + <C value="508.21" /> + <D value="0.27409" /> + <Tmin units="K" value="178" /> + <Tmax units="K" value="508.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.77713" /> + <B value="-5752.936" /> + <C value="-7.680083" /> + <D value="6.83076E-06" /> + <E value="2" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="508.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6943E+07" /> + <B value="3.4736" /> + <C value="-8.9271" /> + <D value="10.062" /> + <E value="-4.1656" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="508.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13993" /> + <B value="1377" /> + <C value="-8.1059" /> + <D value="0.029271" /> + <E value="-0.00004792" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="178.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="107130" /> + <B value="725.57" /> + <C value="0.95296" /> + <D value="0.025981" /> + <E value="-0.00001439" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="329.44" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="52915" /> + <B value="-669.27" /> + <C value="12.201" /> + <D value="0.00012839" /> + <E value="-5.8844E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11111" /> + <B value="-97.677" /> + <C value="-32.713" /> + <D value="4172.3" /> + <E value="-24006" /> + <Tmin units="K" value="254.1" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.064" /> + <B value="1000.7" /> + <C value="0.45349" /> + <D value="3.9456E-07" /> + <E value="2" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="329.44" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.1012E-08" /> + <B value="0.97616" /> + <C value="23.042" /> + <D value="14.834" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.01013" /> + <B value="-95.32" /> + <C value="-0.21151" /> + <D value="-0.0052616" /> + <E value="0.0000023043" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="343.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-26.882" /> + <B value="0.9036" /> + <C value="-1.2095E+08" /> + <D value="-6.0879E+08" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.036769" /> + <B value="-1.4835" /> + <C value="-2.315" /> + <D value="-0.0012473" /> + <E value="-0.000001404" /> + <Tmin units="K" value="178.45" /> + <Tmax units="K" value="490.84" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="42620" /> + <B value="12.563" /> + <C value="0.4765" /> + <D value="-0.00059673" /> + <E value="2.2682E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="121" /> + <A value="-21.42358" /> + <B value="9644.46" /> + <C value="2.243534" /> + <D value="-0.00962352" /> + <E value="1" /> + <Tmin units="K" value="294" /> + <Tmax units="K" value="508" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.434" /> + <B value="2850.7" /> + <C value="-41.681" /> + <Tmin units="K" value="305" /> + <Tmax units="K" value="456.13" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.32411" /> + <B value="-0.042986" /> + <C value="0.000056727" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="329.44" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20983" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.5E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="549" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="67.67" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.27474" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0289" /> +<SpecificGravity name="Specific gravity" units="_" value="0.79" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3149" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0738386" /> +<UniquacR name="UNIQUAC r" units="_" value="2.5735" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.336" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.336" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.27841" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3099" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19729.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0738386" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="67-64-1" /> +<Smiles name="SMILES" value="CC(=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1302" /> +<CompoundID name="Name" value="Ethyl formate" /> +<StructureFormula name="Structure" value="HCOOCH2CH3" /> +<Family name="Family" value="55" /> +<CriticalTemperature name="Critical temperature" units="K" value="508.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.229" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="327.47" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="193.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="193.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18.1186" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.079" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08093" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.282" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.963E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19070" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.44E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04274" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.44E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.883E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.031E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="328200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9204800" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91636" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.50696E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.766" /> + <B value="-0.010171" /> + <Tmin units="K" value="77.42" /> + <Tmax units="K" value="193.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.85568" /> + <B value="0.22882" /> + <C value="508.5" /> + <D value="0.23792" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="508.45" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="69.04518" /> + <B value="-5678.642" /> + <C value="-7.031396" /> + <D value="0.0000050057" /> + <E value="2" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="508.45" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9813E+07" /> + <B value="2.1931" /> + <C value="-4.6587" /> + <D value="4.7089" /> + <E value="-1.7696" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="508.45" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="104870" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115910" /> + <B value="228.3" /> + <C value="4.0783" /> + <D value="0.027366" /> + <E value="-0.000029781" /> + <Tmin units="K" value="254.2" /> + <Tmax units="K" value="374.2" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="52378" /> + <B value="-459.08" /> + <C value="11.875" /> + <D value="0.00065506" /> + <E value="-2.4832E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12511" /> + <B value="-132.24" /> + <C value="-21.864" /> + <D value="-2112.2" /> + <E value="1102.8" /> + <Tmin units="K" value="254.2" /> + <Tmax units="K" value="1779.4" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.9483" /> + <B value="848.56" /> + <C value="-0.31567" /> + <D value="2.8582E-07" /> + <E value="2" /> + <Tmin units="K" value="245" /> + <Tmax units="K" value="345" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.0691E-07" /> + <B value="0.60378" /> + <C value="450.04" /> + <D value="-20466" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.030927" /> + <B value="19.999" /> + <C value="-1.4911" /> + <D value="-0.000052048" /> + <E value="-0.0000024111" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="433.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="381.39" /> + <B value="0.9159" /> + <C value="1.8E+09" /> + <D value="-1.1462E+10" /> + <Tmin units="K" value="278.12" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.02094" /> + <B value="32.394" /> + <C value="-2.9299" /> + <D value="0.00035555" /> + <E value="-0.0000045837" /> + <Tmin units="K" value="193.55" /> + <Tmax units="K" value="508.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="28653" /> + <B value="223.54" /> + <C value="-0.054573" /> + <D value="-0.0000084089" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.722828" /> + <B value="-3550" /> + <C value="-21.3" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.231" /> + <B value="2723.8" /> + <C value="-46.87" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="453.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.5155" /> + <B value="-0.032057" /> + <C value="0.000035967" /> + <Tmin units="K" value="245" /> + <Tmax units="K" value="345" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.22605" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.82913E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="249.4384" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="73.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.06979" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0317" /> +<SpecificGravity name="Specific gravity" units="_" value="0.928963" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28499" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0808277" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8175" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.576" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.17409" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.285" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18938.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0808277" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="24" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="23" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="24" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="23" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-94-4" /> +<Smiles name="SMILES" value="CCOC(=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1312" /> +<CompoundID name="Name" value="Methyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCH3" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="506.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4690000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.228" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="330.09" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="175.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="175.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.01703" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.079" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07989" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.323" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.996E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19350" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04254" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.44E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.119E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.242E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="319800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7970000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96569" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.461E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.35" /> + <B value="-0.011504" /> + <Tmin units="K" value="70.06" /> + <Tmax units="K" value="175.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.98331" /> + <B value="0.2428" /> + <C value="506.86" /> + <D value="0.2549" /> + <Tmin units="K" value="175.15" /> + <Tmax units="K" value="506.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.01817" /> + <B value="-6288.581" /> + <C value="-9.185862" /> + <D value="7.595367E-06" /> + <E value="2" /> + <Tmin units="K" value="175.15" /> + <Tmax units="K" value="506.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9929E+07" /> + <B value="0.79197" /> + <C value="-0.73136" /> + <D value="0.37429" /> + <E value="-0.019974" /> + <Tmin units="K" value="175.15" /> + <Tmax units="K" value="506.85" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="104870" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="6314.4" /> + <B value="680.3" /> + <C value="4.1767" /> + <D value="0.026148" /> + <E value="-0.000027341" /> + <Tmin units="K" value="207.38" /> + <Tmax units="K" value="373.4" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62235" /> + <B value="-685.05" /> + <C value="12.348" /> + <D value="0.00012363" /> + <E value="-8.5641E-08" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12428" /> + <B value="-150.24" /> + <C value="-26.001" /> + <D value="-830.67" /> + <E value="-2742.3" /> + <Tmin units="K" value="253.4" /> + <Tmax units="K" value="1773.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="11.12" /> + <B value="-100.13" /> + <C value="-3.2745" /> + <D value="-5.3051E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="425" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000013226" /> + <B value="0.48849" /> + <C value="504.21" /> + <D value="4.2341" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="800" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.28416" /> + <B value="27.186" /> + <C value="-0.94457" /> + <D value="0.00083974" /> + <E value="-0.0000024412" /> + <Tmin units="K" value="175.15" /> + <Tmax units="K" value="386.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-23257" /> + <B value="-0.1738" /> + <C value="1.0287E+07" /> + <D value="-6.9243E+10" /> + <Tmin units="K" value="276.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.053249" /> + <B value="2.5722" /> + <C value="-2.2027" /> + <D value="-0.00085349" /> + <E value="-0.0000011835" /> + <Tmin units="K" value="175.15" /> + <Tmax units="K" value="506.55" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="35270" /> + <B value="119.63" /> + <C value="0.27754" /> + <D value="-0.0004099" /> + <E value="1.6055E-07" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.348193" /> + <B value="-3350" /> + <C value="-20.1" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.435" /> + <B value="2829.7" /> + <C value="-44.587" /> + <Tmin units="K" value="305.73" /> + <Tmax units="K" value="454.22" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.8922" /> + <B value="-0.016855" /> + <C value="0.000011239" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="425" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.22619" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.04E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="418" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="73.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0318" /> +<SpecificGravity name="Specific gravity" units="_" value="0.939333" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.32049" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0798903" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.58" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.326" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19435.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0798903" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-20-9" /> +<Smiles name="SMILES" value="CC(=O)OC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1253" /> +<CompoundID name="Name" value="Propionic acid" /> +<StructureFormula name="Structure" value="CH3CH2COOH" /> +<Family name="Family" value="50" /> +<CriticalTemperature name="Critical temperature" units="K" value="604" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.233" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.207" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="414.31" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="252.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="252.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="13.1" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.079" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07497" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.544" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.107E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04342" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.53E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.535E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.568E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="294900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.066E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.7827" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.395E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.159" /> + <B value="-0.0088316" /> + <Tmin units="K" value="100.98" /> + <Tmax units="K" value="252.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.88103" /> + <B value="0.22848" /> + <C value="612.66" /> + <D value="0.25898" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="612.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="58.42" /> + <B value="-7261.2" /> + <C value="-4.9024" /> + <D value="0.0000010406" /> + <E value="2" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="600.81" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.8878E+07" /> + <B value="3.7167" /> + <C value="-10.822" /> + <D value="11.498" /> + <E value="-4.1176" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="600.81" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14676" /> + <B value="1223.1" /> + <C value="-7.0075" /> + <D value="0.021772" /> + <E value="-0.000020423" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="252.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="120710" /> + <B value="704.7" /> + <C value="1.1886" /> + <D value="0.028883" /> + <E value="-0.000020278" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="414.32" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47961" /> + <B value="-474.81" /> + <C value="12.167" /> + <D value="0.00020648" /> + <E value="-6.6213E-08" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-53.41646" /> + <B value="2724.985" /> + <C value="6.7143" /> + <D value="-9.670276E-06" /> + <E value="2" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="414.32" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.6155E-08" /> + <B value="1.0459" /> + <C value="-115.32" /> + <D value="27680" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.067757" /> + <B value="-235.87" /> + <C value="-0.022659" /> + <D value="-0.0065033" /> + <E value="0.0000026666" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="543.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.004145" /> + <B value="0.70902" /> + <C value="13255" /> + <D value="-4962900" /> + <Tmin units="K" value="414.32" /> + <Tmax units="K" value="616.15" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010977" /> + <B value="146.33" /> + <C value="-4.0999" /> + <D value="0.0031834" /> + <E value="-0.0000071046" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="600.81" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8861" /> + <B value="324.07" /> + <C value="-0.19078" /> + <D value="0.000043643" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.46964" /> + <B value="-1550" /> + <C value="-9.3" /> + <Tmin units="K" value="268.5945" /> + <Tmax units="K" value="438.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.83" /> + <B value="4099" /> + <C value="-51.622" /> + <Tmin units="K" value="362.46" /> + <Tmax units="K" value="527.47" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.81021" /> + <B value="-0.03741" /> + <C value="0.000039093" /> + <Tmin units="K" value="252.45" /> + <Tmax units="K" value="414.32" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.230362" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.600915E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="135.9701" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="73.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="4.20003" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0303" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.52" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0749523" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.58" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-9.25219" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.52" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19130.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0749523" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="23" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="24" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-09-4" /> +<Smiles name="SMILES" value="CCC(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1876" /> +<CompoundID name="Name" value="N,n-dimethylformamide" /> +<StructureFormula name="Structure" value="HCON(CH3)2" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="649.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4420000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.26199" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.214" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="425.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="212.72" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="212.72" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.195325" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="73.0938" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0773903" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.31771" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.027E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23960" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.27E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04681" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.917E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8.84E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="326000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.615E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.19402" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.78871E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.71" /> + <B value="-0.0092912" /> + <Tmin units="K" value="85.09" /> + <Tmax units="K" value="212.72" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65216" /> + <B value="0.20032" /> + <C value="649.6" /> + <D value="0.24418" /> + <Tmin units="K" value="212.72" /> + <Tmax units="K" value="649.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.99879" /> + <B value="-7311.388" /> + <C value="-6.749791" /> + <D value="3.063845E-06" /> + <E value="2" /> + <Tmin units="K" value="212.72" /> + <Tmax units="K" value="649.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.7496E+07" /> + <B value="0.2466" /> + <C value="0.21619" /> + <D value="-0.11587" /> + <E value="0.026126" /> + <Tmin units="K" value="212.72" /> + <Tmax units="K" value="649.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="21466" /> + <B value="82.722" /> + <C value="-0.65111" /> + <D value="0.003066" /> + <E value="-0.0000053042" /> + <Tmin units="K" value="83" /> + <Tmax units="K" value="208" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="141440" /> + <B value="162.91" /> + <C value="4.0696" /> + <D value="0.019381" /> + <E value="-0.000013063" /> + <Tmin units="K" value="273.82" /> + <Tmax units="K" value="466.44" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68728" /> + <B value="-846.07" /> + <C value="13.139" /> + <D value="-0.00064688" /> + <E value="1.6133E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30845" /> + <B value="-426.73" /> + <C value="-16.98" /> + <D value="-72873" /> + <E value="162690" /> + <Tmin units="K" value="298.28" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.089031" /> + <B value="826.091" /> + <C value="-0.0843389" /> + <D value="-3.479212E-06" /> + <E value="2" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="425.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000034602" /> + <B value="0.37991" /> + <C value="1156.9" /> + <D value="8715.8" /> + <Tmin units="K" value="212.72" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.14084" /> + <B value="-2496" /> + <C value="20.244" /> + <D value="-0.064914" /> + <E value="0.000049356" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="425.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.015205" /> + <B value="0.35461" /> + <C value="594.92" /> + <D value="741220" /> + <Tmin units="K" value="425.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.069456" /> + <B value="-10.189" /> + <C value="-1.894" /> + <D value="-0.0010897" /> + <E value="-1.2078E-07" /> + <Tmin units="K" value="212.72" /> + <Tmax units="K" value="649.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6716" /> + <B value="349.57" /> + <C value="-0.18657" /> + <D value="0.000033656" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.780432" /> + <B value="-10711.33" /> + <C value="-45.18602" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="649" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.586" /> + <B value="3764.7" /> + <C value="-50.993" /> + <Tmin units="K" value="396.67" /> + <Tmax units="K" value="580.62" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.0021666" /> + <B value="-0.035024" /> + <C value="0.000037609" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="425.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.24059" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.594689E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="164.8347" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="74.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.74822" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0342" /> +<SpecificGravity name="Specific gravity" units="_" value="0.953395" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3672" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0773743" /> +<UniquacR name="UNIQUAC r" units="_" value="3.0856" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.736" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.60584" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.375516" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23964.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0773743" /> +<UnifacVLE name="UNIFAC" > + <group id="72" value="1" /> + </UnifacVLE> +<GCmethod name="PPR78" > + <group id="72" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="72" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="72" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="68-12-2" /> +<Smiles name="SMILES" value="CN(C)C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="3" /> +<CompoundID name="Name" value="Propane" /> +<StructureFormula name="Structure" value="CH3CH2CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="369.83" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4248000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="231.02" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="85.47" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="85.47" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0001685" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="44.097" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07487" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.152" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.431E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03757" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.59E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.0468E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.439E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="270200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3524000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.75108" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.04311E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.861" /> + <B value="-0.020332" /> + <Tmin units="K" value="23.15" /> + <Tmax units="K" value="85.48" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3186" /> + <B value="0.27005" /> + <C value="369.86" /> + <D value="0.27852" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="369.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="55.2725" /> + <B value="-3396.946" /> + <C value="-5.423393" /> + <D value="8.953731E-06" /> + <E value="2" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="371.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.0459E+07" /> + <B value="1.2001" /> + <C value="-2.1107" /> + <D value="1.9732" /> + <E value="-0.65316" /> + <Tmin units="K" value="85.44" /> + <Tmax units="K" value="369.85" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9928.1" /> + <B value="957.89" /> + <C value="-0.77533" /> + <D value="-0.03376" /> + <E value="0.00014632" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="84" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="87486" /> + <B value="-13371" /> + <C value="156.92" /> + <D value="-0.5459" /> + <E value="0.00068504" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="360" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37840.4" /> + <B value="-445.5789" /> + <C value="11.83871" /> + <D value="0.000653764" /> + <E value="-2.200137E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12162" /> + <B value="-107.8" /> + <C value="-3.8081" /> + <D value="-15.233" /> + <E value="-13.005" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="1849.1" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-35.23159" /> + <B value="966.1472" /> + <C value="4.395026" /> + <D value="-0.0000255079" /> + <E value="2" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="363.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.7422E-08" /> + <B value="0.90416" /> + <C value="-4.7484" /> + <D value="478.57" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.02937" /> + <B value="-16.323" /> + <C value="-1.3313" /> + <D value="-0.0012596" /> + <E value="-0.000011206" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="350" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-1.139" /> + <B value="0.10904" /> + <C value="-9898.6" /> + <D value="-7669600" /> + <Tmin units="K" value="231.11" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0093557" /> + <B value="17.245" /> + <C value="-3.1909" /> + <D value="0.00024043" /> + <E value="-0.000011944" /> + <Tmin units="K" value="85.44" /> + <Tmax units="K" value="369.98" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="31986" /> + <B value="42.662" /> + <C value="0.49978" /> + <D value="-0.00065626" /> + <E value="0.000000256" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.381181" /> + <B value="-800" /> + <C value="-4.8" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="424.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.04" /> + <B value="2072.9" /> + <C value="-13.18" /> + <Tmin units="K" value="222" /> + <Tmax units="K" value="332.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.343" /> + <B value="-0.040027" /> + <C value="0.00005517" /> + <Tmin units="K" value="85.47" /> + <Tmax units="K" value="363.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20008" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.114825E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="234.5244" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2763" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="66.17999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.31941" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0268" /> +<SpecificGravity name="Specific gravity" units="_" value="0.506678" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1532" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0757055" /> +<UniquacR name="UNIQUAC r" units="_" value="2.4766" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.236" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.236" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003791" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.59617" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1538" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13091.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.084" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-98-6" /> +<Smiles name="SMILES" value="CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1104" /> +<CompoundID name="Name" value="Isopropanol" /> +<StructureFormula name="Structure" value="CH3CH(OH)CH3" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="508.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4762000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.22" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="355.39" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="185.28" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="185.28" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0363946" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.096" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07692" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.665" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.807E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04216" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.727E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.7347E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="309200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5410000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1433" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.83E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.573" /> + <B value="-0.011338" /> + <Tmin units="K" value="74.11" /> + <Tmax units="K" value="185.28" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1898" /> + <B value="0.26648" /> + <C value="508.3" /> + <D value="0.23986" /> + <Tmin units="K" value="185.28" /> + <Tmax units="K" value="508.3" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="77.70856" /> + <B value="-7630.115" /> + <C value="-7.63517" /> + <D value="9.965114E-07" /> + <E value="2" /> + <Tmin units="K" value="185.28" /> + <Tmax units="K" value="508.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.100995E+08" /> + <B value="4.1961" /> + <C value="-10.70959" /> + <D value="11.69444" /> + <E value="-4.625499" /> + <Tmin units="K" value="185.28" /> + <Tmax units="K" value="508.3" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5999" /> + <B value="747.79" /> + <C value="1.6541" /> + <D value="-0.049958" /> + <E value="0.0001963" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="185.26" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-188260" /> + <B value="277.99" /> + <C value="9.4459" /> + <D value="0.010702" /> + <E value="-0.0000091964" /> + <Tmin units="K" value="185.26" /> + <Tmax units="K" value="480" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="52738" /> + <B value="-555.28" /> + <C value="12.347" /> + <D value="0.000094247" /> + <E value="-4.5945E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.085006" /> + <B value="-95.666" /> + <C value="-21.924" /> + <D value="-3475.4" /> + <E value="-29704" /> + <Tmin units="K" value="279" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.4407" /> + <B value="2259.7" /> + <C value="-1.1149" /> + <D value="0.0000002963" /> + <E value="2" /> + <Tmin units="K" value="187.35" /> + <Tmax units="K" value="355.41" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9931E-07" /> + <B value="0.72329" /> + <C value="178.01" /> + <D value="-15.318" /> + <Tmin units="K" value="185.28" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15761" /> + <B value="49.41" /> + <C value="-1.6579" /> + <D value="0.0019566" /> + <E value="-0.0000034939" /> + <Tmin units="K" value="183.65" /> + <Tmax units="K" value="410.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0028843" /> + <B value="0.91609" /> + <C value="11082" /> + <D value="-222500" /> + <Tmin units="K" value="278.59" /> + <Tmax units="K" value="995.41" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0068771" /> + <B value="-355.64" /> + <C value="0.079386" /> + <D value="-0.0097522" /> + <E value="0.0000049723" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="355.41" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="27720" /> + <B value="156.75" /> + <C value="0.30298" /> + <D value="-0.00050843" /> + <E value="2.1144E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-22.81" /> + <B value="-10000" /> + <C value="-60.54" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.151" /> + <B value="2836.6" /> + <C value="-88.244" /> + <Tmin units="K" value="305.37" /> + <Tmax units="K" value="457.3" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="14.129" /> + <B value="-0.10641" /> + <C value="0.00012806" /> + <Tmin units="K" value="187.35" /> + <Tmax units="K" value="355.41" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23883" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.64E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="518" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2493" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="72.28999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="3.2725" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0368" /> +<SpecificGravity name="Specific gravity" units="_" value="0.786" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.66368" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0768988" /> +<UniquacR name="UNIQUAC r" units="_" value="2.78" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.51" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.89" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.140334" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="1.269059" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-7.9945" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.7238" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23408.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0768988" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="16" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="67-63-0" /> +<Smiles name="SMILES" value="CC(O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1103" /> +<CompoundID name="Name" value="1-propanol" /> +<StructureFormula name="Structure" value="CH3(CH2)2OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="536.78" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5175000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.219" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="370.93" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="146.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="146.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.69121E-07" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.096" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07514" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.629" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.7359E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04217" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.28E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.552E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.599E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="322470" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5372000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1406" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.84381E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.17" /> + <B value="-0.0024097" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="156.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1537" /> + <B value="0.26188" /> + <C value="536.78" /> + <D value="0.23549" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="536.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="141.3971" /> + <B value="-10434.27" /> + <C value="-17.45829" /> + <D value="0.0000113246" /> + <E value="2" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="536.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.36461E+07" /> + <B value="3.338812" /> + <C value="-9.831137" /> + <D value="11.8901" /> + <E value="-4.905709" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="536.85" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11319" /> + <B value="1041" /> + <C value="-3.5625" /> + <D value="-0.011478" /> + <E value="0.00010513" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="148.74" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100520" /> + <B value="125.3" /> + <C value="4.7194" /> + <D value="0.024513" /> + <E value="-0.000019669" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56681" /> + <B value="-627.22" /> + <C value="12.379" /> + <D value="0.00012228" /> + <E value="-5.0293E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.037896" /> + <B value="-44.849" /> + <C value="-35.117" /> + <D value="410.57" /> + <E value="-27077" /> + <Tmin units="K" value="295.19" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-98.08798" /> + <B value="4904.749" /> + <C value="13.57131" /> + <D value="-0.0000219968" /> + <E value="2" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="370.35" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.9322E-07" /> + <B value="0.54936" /> + <C value="416.77" /> + <D value="-100.81" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.076645" /> + <B value="-189.91" /> + <C value="-0.13475" /> + <D value="-0.0069283" /> + <E value="0.0000033645" /> + <Tmin units="K" value="164.06" /> + <Tmax units="K" value="380.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-453.4" /> + <B value="0.64532" /> + <C value="-2.843E+08" /> + <D value="-2.8865E+10" /> + <Tmin units="K" value="275.28" /> + <Tmax units="K" value="720.25" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0044121" /> + <B value="-393.81" /> + <C value="0.44289" /> + <D value="-0.010936" /> + <E value="0.0000062593" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="370.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="39178" /> + <B value="54.585" /> + <C value="0.52464" /> + <D value="-0.00069351" /> + <E value="2.6739E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.3" /> + <B value="-10000" /> + <C value="-30" /> + <Tmin units="K" value="243" /> + <Tmax units="K" value="536" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.11" /> + <B value="2968.4" /> + <C value="-89.944" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="482.63" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="16.105" /> + <B value="-0.12454" /> + <C value="0.00016492" /> + <Tmin units="K" value="146.95" /> + <Tmax units="K" value="370.35" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23623" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.71E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="495" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2451" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="72.28999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="2.198" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.038" /> +<SpecificGravity name="Specific gravity" units="_" value="0.804" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.62489" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0749393" /> +<UniquacR name="UNIQUAC r" units="_" value="2.78" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.51" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.89" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.169684" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="1.188769" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-4.4989" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.623" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24557.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0749393" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="15" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="71-23-8" /> +<Smiles name="SMILES" value="CCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1703" /> +<CompoundID name="Name" value="Trimethylamine" /> +<StructureFormula name="Structure" value="(CH3)3N" /> +<Family name="Family" value="35" /> +<CriticalTemperature name="Critical temperature" units="K" value="433.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4075000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.254" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="276.02" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="156.08" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="156.08" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="9.92058" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="59.111" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09428" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.206243" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.691E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.04E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04534" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.59E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.431E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.899E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="287000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6544000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78024" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.2449E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.673" /> + <B value="-0.011817" /> + <Tmin units="K" value="62.43" /> + <Tmax units="K" value="156.08" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.67928" /> + <B value="0.21649" /> + <C value="433.3" /> + <D value="0.20925" /> + <Tmin units="K" value="156" /> + <Tmax units="K" value="433.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="110.254" /> + <B value="-5770.536" /> + <C value="-14.1719" /> + <D value="0.0000238614" /> + <E value="2" /> + <Tmin units="K" value="156.08" /> + <Tmax units="K" value="433.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.743116E+07" /> + <B value="0.966273" /> + <C value="0.752593" /> + <D value="-2.762744" /> + <E value="1.513109" /> + <Tmin units="K" value="156.07" /> + <Tmax units="K" value="433.25" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12954" /> + <B value="1371.3" /> + <C value="-11.233" /> + <D value="0.058409" /> + <E value="-0.00010157" /> + <Tmin units="K" value="11.87" /> + <Tmax units="K" value="150" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112140" /> + <B value="1253.3" /> + <C value="-12.905" /> + <D value="0.10424" /> + <E value="-0.00013798" /> + <Tmin units="K" value="156.08" /> + <Tmax units="K" value="276.02" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65203" /> + <B value="-794.87" /> + <C value="12.953" /> + <D value="-0.00031634" /> + <E value="6.4426E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15207" /> + <B value="-148.22" /> + <C value="-10.138" /> + <D value="-64.001" /> + <E value="-71.395" /> + <Tmin units="K" value="216.6" /> + <Tmax units="K" value="1732.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="9.9961" /> + <B value="-126.46" /> + <C value="-3.1956" /> + <D value="-6.7828E-08" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="308.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000001161" /> + <B value="0.48519" /> + <C value="364.43" /> + <D value="10928" /> + <Tmin units="K" value="156.08" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0043132" /> + <B value="-14.875" /> + <C value="-1.2529" /> + <D value="-0.0019969" /> + <E value="-0.0000017575" /> + <Tmin units="K" value="156.07" /> + <Tmax units="K" value="276.02" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00027205" /> + <B value="0.90104" /> + <C value="140.75" /> + <D value="139110" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074159" /> + <B value="80.747" /> + <C value="-4.002" /> + <D value="0.0040961" /> + <E value="-0.000015382" /> + <Tmin units="K" value="156.08" /> + <Tmax units="K" value="433.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="13802" /> + <B value="231.97" /> + <C value="0.20928" /> + <D value="-0.00042379" /> + <E value="1.8209E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.800705" /> + <B value="-1250" /> + <C value="-7.5" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.042" /> + <B value="2412.6" /> + <C value="-22.718" /> + <Tmin units="K" value="260.65" /> + <Tmax units="K" value="389.49" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.3856" /> + <B value="-0.019318" /> + <C value="0.000016915" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="308.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.24421" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.789818E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="240.589" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="73.03" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.15515" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0322" /> +<SpecificGravity name="Specific gravity" units="_" value="0.640181" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.20498" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0902163" /> +<UniquacR name="UNIQUAC r" units="_" value="2.99" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.64" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.42677" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.205" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15311.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0902163" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="35" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="35" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="34" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-50-3" /> +<Smiles name="SMILES" value="CN(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="418" /> +<CompoundID name="Name" value="Vinylacetylene" /> +<StructureFormula name="Structure" value="CH2CHCCH" /> +<Family name="Family" value="15" /> +<CriticalTemperature name="Critical temperature" units="K" value="454" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.205" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="278.25" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="52.0746" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0769826" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.106852" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.552E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04001" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.66E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.046E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.06E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="279400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.62332" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.362E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.306" /> + <B value="-0.0011393" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="179.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.2594" /> + <B value="0.25931" /> + <C value="454" /> + <D value="0.29553" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="439.22" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.0442" /> + <B value="-5001.865" /> + <C value="-8.984128" /> + <D value="0.0000129415" /> + <E value="2" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="454" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.313507E+07" /> + <B value="-0.0105563" /> + <C value="0.71867" /> + <D value="-0.291074" /> + <E value="0.0215152" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="439.22" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="103140" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68382" /> + <B value="-63.514" /> + <C value="9.912" /> + <D value="0.0031404" /> + <E value="-1.0307E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="278.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49981" /> + <B value="-581.7" /> + <C value="12.052" /> + <D value="-0.00010825" /> + <E value="3.173E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12452" /> + <B value="-135.51" /> + <C value="-8.7131" /> + <D value="845.68" /> + <E value="-2148" /> + <Tmin units="K" value="227" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-2.2453" /> + <B value="320.68" /> + <C value="-1.2895" /> + <D value="-5.6512E-09" /> + <E value="2" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="364" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7484E-07" /> + <B value="0.5304" /> + <C value="230.17" /> + <D value="-0.0024795" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.05887" /> + <B value="-27.718" /> + <C value="-0.92317" /> + <D value="-0.0023581" /> + <E value="1.5773E-07" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="278.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000054197" /> + <B value="1.0632" /> + <C value="-70.589" /> + <D value="90617" /> + <Tmin units="K" value="278.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.12991" /> + <B value="-13.795" /> + <C value="-1.4402" /> + <D value="-0.0017832" /> + <E value="0.0000011318" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="439.22" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6742.516" /> + <B value="283.8803" /> + <C value="-0.226384" /> + <D value="0.0000745714" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.717" /> + <B value="2173" /> + <C value="-42.271" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="454" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.5937" /> + <B value="-0.024995" /> + <C value="0.000028281" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="364" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.19966" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.439658E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="245.3258" /> +<RacketParameter name="Rackett parameter" units="_" value="0.281184" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="72.84" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.15143" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.028" /> +<SpecificGravity name="Specific gravity" units="_" value="0.688432" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.13346" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0740148" /> +<UniquacR name="UNIQUAC r" units="_" value="3.526" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.94" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.68289" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.11815" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17035" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0740148" /> +<UnifacVLE name="UNIFAC" > + <group id="5" value="1" /> + <group id="66" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="5" value="1" /> + <group id="8" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="5" value="1" /> + <group id="66" value="1" /> + <group id="8" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="5" value="1" /> + <group id="65" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="689-97-4" /> +<Smiles name="SMILES" value="C=CC#C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1821" /> +<CompoundID name="Name" value="Thiophene" /> +<StructureFormula name="Structure" value="-S(CH)4-" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="580" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5660000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.219" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="357.31" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="234.94" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="234.94" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="185.638" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.142" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07947" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.186" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.781E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20120" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04354" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.05E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.1544E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.267E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="278400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5085600" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.84548" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4352E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.705" /> + <B value="-0.010977" /> + <Tmin units="K" value="88.15" /> + <Tmax units="K" value="234.94" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.73395" /> + <B value="0.21494" /> + <C value="580" /> + <D value="0.2288" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="579.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="88.26733" /> + <B value="-6809.188" /> + <C value="-9.975872" /> + <D value="0.0000074967" /> + <E value="2" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="579.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.87E+07" /> + <B value="0.35468" /> + <C value="0.57965" /> + <D value="-0.92941" /> + <E value="0.39593" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="579.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9558700" /> + <B value="185260" /> + <C value="-1322.1" /> + <D value="4.147" /> + <E value="-0.0048149" /> + <Tmin units="K" value="169.71" /> + <Tmax units="K" value="266.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84631" /> + <B value="-77.085" /> + <C value="9.4174" /> + <D value="0.0060386" /> + <E value="-0.0000042543" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="357.31" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="31580" /> + <B value="-546.03" /> + <C value="12.548" /> + <D value="-0.00032144" /> + <E value="9.6227E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14506" /> + <B value="-254.09" /> + <C value="-14.715" /> + <D value="-955.11" /> + <E value="2193.7" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.561" /> + <B value="1306.6" /> + <C value="0.66009" /> + <D value="3.2071E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="393.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010722" /> + <B value="0.54275" /> + <C value="557.27" /> + <D value="2874.5" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.024119" /> + <B value="-20.319" /> + <C value="-1.5338" /> + <D value="-0.0014869" /> + <E value="-6.6677E-07" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="393.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013168" /> + <B value="0.98328" /> + <C value="649.4" /> + <D value="-5290.1" /> + <Tmin units="K" value="357.31" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0069688" /> + <B value="140.5" /> + <C value="-4.0531" /> + <D value="0.0044052" /> + <E value="-0.000011144" /> + <Tmin units="K" value="234.94" /> + <Tmax units="K" value="579.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="25467" /> + <B value="12.638" /> + <C value="0.79104" /> + <D value="-0.0011748" /> + <E value="5.0619E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.19455" /> + <B value="-1400" /> + <C value="-8.4" /> + <Tmin units="K" value="269.7056" /> + <Tmax units="K" value="439.7056" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.049" /> + <B value="2962.4" /> + <C value="-46.375" /> + <Tmin units="K" value="351.52" /> + <Tmax units="K" value="513.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.34111" /> + <B value="-0.034802" /> + <C value="0.000037492" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="393.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.22777" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.880023E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="265.0838" /> +<RacketParameter name="Rackett parameter" units="_" value="0.274238" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.64559" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0333" /> +<SpecificGravity name="Specific gravity" units="_" value="1.071" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19336" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0794773" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8569" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.14" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5664" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.192846" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20219.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0794773" /> +<UnifacVLE name="UNIFAC" > + <group id="106" value="1" /> + </UnifacVLE> +<GCmethod name="PPR78" > + <group id="106" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="106" value="1" /> + </Umr> +<CAS name="CAS number" value="110-02-1" /> +<Smiles name="SMILES" value="S1C=CC=C1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1775" /> +<CompoundID name="Name" value="Methacrylonitrile" /> +<StructureFormula name="Structure" value="CH2C(CH3)CN" /> +<Family name="Family" value="38" /> +<CriticalTemperature name="Critical temperature" units="K" value="554" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.265" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.223" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="363.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="237.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="237.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="268.868" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="67.0892" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0844058" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.301271" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.172E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19090" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.23E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04532" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="9.803E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.64E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="223800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.92207" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.243E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.205" /> + <B value="-0.0076417" /> + <Tmin units="K" value="94.94" /> + <Tmax units="K" value="237.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.89537" /> + <B value="0.23729" /> + <C value="554" /> + <D value="0.29629" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="537.33" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="56.07917" /> + <B value="-5342.951" /> + <C value="-5.152858" /> + <D value="4.011012E-06" /> + <E value="2" /> + <Tmin units="K" value="228.65" /> + <Tmax units="K" value="554" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.4103E+07" /> + <B value="0.56334" /> + <C value="-0.51577" /> + <D value="0.31852" /> + <E value="-0.072403" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="537.33" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5234" /> + <B value="706.96" /> + <C value="-1.4898" /> + <D value="0.0041536" /> + <E value="-0.000005155" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="237.35" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="125060" /> + <B value="169.88" /> + <C value="6.1441" /> + <D value="0.015707" /> + <E value="-0.000014502" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="363.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68640" /> + <B value="-664.02" /> + <C value="12.252" /> + <D value="0.000039427" /> + <E value="-4.9098E-08" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="1600.1" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19092" /> + <B value="-216.75" /> + <C value="-39.481" /> + <D value="-32963" /> + <E value="57710" /> + <Tmin units="K" value="277" /> + <Tmax units="K" value="1771" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.973" /> + <B value="1174.5" /> + <C value="0.57272" /> + <D value="-0.0000017357" /> + <E value="2" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="363.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.3003E-07" /> + <B value="0.64938" /> + <C value="329.57" /> + <D value="-240" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.095479" /> + <B value="1984.5" /> + <C value="-23.334" /> + <D value="0.076497" /> + <E value="-0.000098215" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="513.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0010085" /> + <B value="1.2282" /> + <C value="49915" /> + <D value="0.89214" /> + <Tmin units="K" value="363.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074463" /> + <B value="179.83" /> + <C value="-4.4863" /> + <D value="0.0047455" /> + <E value="-0.000011145" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="537.33" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="23959" /> + <B value="264.31" /> + <C value="-0.1392" /> + <D value="0.000026399" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="1600.1" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.733" /> + <B value="3597.2" /> + <C value="-11.461" /> + <Tmin units="K" value="337.34" /> + <Tmax units="K" value="487.34" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.5428" /> + <B value="-0.036813" /> + <C value="0.000040428" /> + <Tmin units="K" value="237.35" /> + <Tmax units="K" value="363.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.240561" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.255952E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="163.0499" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="79.69" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0333" /> +<SpecificGravity name="Specific gravity" units="_" value="0.804731" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.301271" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0844058" /> +<UniquacR name="UNIQUAC r" units="_" value="2.987475" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.712" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.301271" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19094" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0844058" /> +<CAS name="CAS number" value="126-98-7" /> +<Smiles name="SMILES" value="C=C(C)C#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="404" /> +<CompoundID name="Name" value="Dimethylacetylene" /> +<StructureFormula name="Structure" value="CH3CCCH3" /> +<Family name="Family" value="15" /> +<CriticalTemperature name="Critical temperature" units="K" value="473.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4870000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.221" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="300.13" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="240.91" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="240.91" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6121.21" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="54.0904" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0788997" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.238542" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.519E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17480" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.32E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04344" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.2E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.457E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.849E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="283300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9234000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.843411" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4189E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.891" /> + <B value="1.4333E-16" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1717" /> + <B value="0.25895" /> + <C value="473.2" /> + <D value="0.27289" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="460.97" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="66.56107" /> + <B value="-4998.053" /> + <C value="-6.834282" /> + <D value="6.682052E-06" /> + <E value="2" /> + <Tmin units="K" value="235.35" /> + <Tmax units="K" value="473.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4761730" /> + <B value="-11.5565" /> + <C value="30.6629" /> + <D value="-31.89366" /> + <E value="12.67797" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="483.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22058" /> + <B value="1434.2" /> + <C value="-6.035" /> + <D value="-0.0026008" /> + <E value="0.00007651" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="140" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116500" /> + <B value="35.116" /> + <C value="5.8634" /> + <D value="0.0049877" /> + <E value="0.000013087" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="416.29" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62226" /> + <B value="-826.04" /> + <C value="12.513" /> + <D value="-0.0002013" /> + <E value="4.9424E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1305" /> + <B value="-139.22" /> + <C value="-10.692" /> + <D value="-76.88" /> + <E value="-253.62" /> + <Tmin units="K" value="244" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.045622" /> + <B value="305.04" /> + <C value="-1.6582" /> + <D value="-4.749E-08" /> + <E value="2" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="371" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000021802" /> + <B value="0.39407" /> + <C value="508.41" /> + <D value="3758" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0074431" /> + <B value="-154.13" /> + <C value="-0.25098" /> + <D value="-0.0046292" /> + <E value="-7.3662E-08" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="428.44" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00021497" /> + <B value="0.91998" /> + <C value="214.54" /> + <D value="130500" /> + <Tmin units="K" value="276.59" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0028208" /> + <B value="1162.8" /> + <C value="-14.995" /> + <D value="0.042251" /> + <E value="-0.000058944" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="488.68" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24704" /> + <B value="201.33" /> + <C value="-0.063295" /> + <D value="0.0000018433" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.304" /> + <B value="2609.4" /> + <C value="-33.287" /> + <Tmin units="K" value="286.57" /> + <Tmax units="K" value="424.3" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.9474" /> + <B value="-0.021183" /> + <C value="0.000020132" /> + <Tmin units="K" value="240.91" /> + <Tmax units="K" value="371" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.230469" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.334271E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="292.3209" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="77.46" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0302" /> +<SpecificGravity name="Specific gravity" units="_" value="0.695843" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.238542" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0789036" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8635" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.48" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.109294" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1301" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17463.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0789036" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="67" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="54" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="67" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="66" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="503-17-3" /> +<Smiles name="SMILES" value="CC#CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="403" /> +<CompoundID name="Name" value="Ethylacetylene" /> +<StructureFormula name="Structure" value="CH3CH2CCH" /> +<Family name="Family" value="15" /> +<CriticalTemperature name="Critical temperature" units="K" value="440" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.208" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="281.21" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="147.429" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="147.43" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.17966" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="54.092" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08322" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.245" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.616E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15950" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0435" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.652E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.0225E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="290390" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6029270" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86034" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4647E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.004" /> + <B value="-0.015369" /> + <Tmin units="K" value="58.97" /> + <Tmax units="K" value="147.43" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3447" /> + <B value="0.27928" /> + <C value="440" /> + <D value="0.29778" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="440" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="76.044" /> + <B value="-5031.59" /> + <C value="-8.40406" /> + <D value="9.681824E-06" /> + <E value="2" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="440" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.604722E+07" /> + <B value="0.546439" /> + <C value="-0.26185" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="463.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16604" /> + <B value="1465.2" /> + <C value="-11.028" /> + <D value="0.042838" /> + <E value="-0.000042808" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="140" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="109820" /> + <B value="1148.7" /> + <C value="-9.607" /> + <D value="0.084548" /> + <E value="-0.00010384" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="298.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44709" /> + <B value="-441.89" /> + <C value="11.889" /> + <D value="0.00039371" /> + <E value="-1.2645E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11439" /> + <B value="-115.33" /> + <C value="-13.916" /> + <D value="565.16" /> + <E value="-1644.3" /> + <Tmin units="K" value="231.85" /> + <Tmax units="K" value="1896" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-4.3451" /> + <B value="354.46" /> + <C value="-0.92921" /> + <D value="-0.0000006027" /> + <E value="2" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000027867" /> + <B value="0.37696" /> + <C value="663.32" /> + <D value="30.832" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="800" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.032845" /> + <B value="13.956" /> + <C value="-1.5811" /> + <D value="-0.00025138" /> + <E value="-0.0000029965" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="373.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000036868" /> + <B value="1.1429" /> + <C value="-57.854" /> + <D value="83816" /> + <Tmin units="K" value="281.22" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018233" /> + <B value="58.318" /> + <C value="-3.4452" /> + <D value="0.0022742" /> + <E value="-0.0000088254" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="440" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="24902" /> + <B value="172.94" /> + <C value="0.12971" /> + <D value="-0.00028785" /> + <E value="1.2671E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.172" /> + <B value="2381.3" /> + <C value="-34.36" /> + <Tmin units="K" value="264.46" /> + <Tmax units="K" value="393.8" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.5057" /> + <B value="-0.026061" /> + <C value="0.000030844" /> + <Tmin units="K" value="147.43" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.230791" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.516173E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="231.3399" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="77.46" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0299" /> +<SpecificGravity name="Specific gravity" units="_" value="0.659288" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.246864" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0809511" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8675" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.476" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.246864" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16554" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0809511" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="66" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="53" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="66" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="8" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-00-6" /> +<Smiles name="SMILES" value="CCC#C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="302" /> +<CompoundID name="Name" value="1,2-butadiene" /> +<StructureFormula name="Structure" value="CH2CCHCH3" /> +<Family name="Family" value="14" /> +<CriticalTemperature name="Critical temperature" units="K" value="452" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4360000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.22" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="284" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="136.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="136.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.4472" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="54.0904" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0838169" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.165877" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.724E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15650" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04104" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.06E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.623E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.986E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="293000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6962000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86993" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4617E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.23" /> + <B value="-0.016101" /> + <Tmin units="K" value="54.78" /> + <Tmax units="K" value="136.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.86492" /> + <B value="0.22148" /> + <C value="452" /> + <D value="0.28373" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="452" /> + </LiquidDensity> 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<A value="109750" /> + <B value="-2425.1" /> + <C value="12.655" /> + <D value="0.059068" /> + <E value="-0.00014415" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="290" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39504.04" /> + <B value="-354.1475" /> + <C value="11.62099" /> + <D value="0.00074321" /> + <E value="-2.513775E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12404" /> + <B value="-118.51" /> + <C value="-9.2537" /> + <D value="405.61" /> + <E value="-950.52" /> + <Tmin units="K" value="212.5" /> + <Tmax units="K" value="1912.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.9134" /> + <B value="468.65" /> + <C value="-0.069814" /> + <D value="2.8031E-07" /> + <E value="2" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="389.66" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.4328E-07" /> + <B value="0.52378" /> + <C value="170.73" /> + <D value="9690.7" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.29344" /> + <B value="3.1314" /> + <C value="-0.70701" /> + <D value="-0.00052702" /> + <E value="-3.6665E-07" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="424.31" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000085434" /> + <B value="1.0359" /> + <C value="127.53" /> + <D value="78342" /> + <Tmin units="K" value="272.31" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0071904" /> + <B value="58.358" /> + <C value="-3.6032" /> + <D value="0.002556" /> + <E value="-0.000013035" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="452" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="9801.858" /> + <B value="280.0477" /> + <C value="-0.159682" /> + <D value="0.0000372564" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.862" /> + <B value="2320" /> + <C value="-35.494" /> + <Tmin units="K" value="273.29" /> + <Tmax units="K" value="402.26" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.9521" /> + <B value="-0.026624" /> + <C value="0.000034949" /> + <Tmin units="K" value="136.95" /> + <Tmax units="K" value="389.66" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.21829" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.805919E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="215.5739" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="77.46" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.09464" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0295" /> +<SpecificGravity name="Specific gravity" units="_" value="0.6507" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2492" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0816506" /> +<UniquacR name="UNIQUAC r" units="_" value="2.466" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.024" /> 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</ModifiedUnifac> +<CAS name="CAS number" value="590-19-2" /> +<Smiles name="SMILES" value="C=C=CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="303" /> +<CompoundID name="Name" value="1,3-butadiene" /> +<StructureFormula name="Structure" value="CH2CHCHCH2" /> +<Family name="Family" value="14" /> +<CriticalTemperature name="Critical temperature" units="K" value="425" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.221" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.27" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="268.62" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="164.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="164.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="69.1989" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="54.092" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08804" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.195" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.602E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14460" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04082" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.88E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.0924E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.4972E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="278890" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7984000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78024" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.409E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.877" /> + <B value="-5.0524E-16" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3314" /> + <B value="0.28213" /> + <C value="425" /> + <D value="0.30137" /> + <Tmin units="K" value="164.2" /> + <Tmax units="K" value="413.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="64.81816" /> + <B value="-4314.788" /> + <C value="-6.766483" /> + <D value="8.589719E-06" /> + <E value="2" /> + <Tmin units="K" value="164" /> + <Tmax units="K" value="425.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.4211E+07" /> + <B value="0.45981" /> + <C value="0.016247" /> + <D value="-0.15407" /> + <E value="0.054476" /> + <Tmin units="K" value="164.25" /> + <Tmax units="K" value="413.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-6476.2" /> + <B value="813.54" /> + <C value="1.359" /> + <D value="-0.057544" /> + <E value="0.00024886" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="164.24" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88166" /> + <B value="583.44" /> + <C value="1.8231" /> + <D value="0.030118" /> + <E value="-0.000025695" /> + <Tmin units="K" value="164.24" /> + <Tmax units="K" value="350" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38238.49" /> + <B value="-511.235" /> + <C value="12.39338" /> + <D value="-0.000121482" /> + <E value="4.39211E-08" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12533" /> + <B value="-119.09" /> + <C value="-9.668" /> + <D value="379.91" /> + <E value="-922.02" /> + <Tmin units="K" value="169" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="12.653" /> + <B value="-139.12" /> + <C value="-3.6735" /> + <D value="-0.0000014093" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4426E-07" /> + <B value="0.6407" /> + <C value="174.17" /> + <D value="-2393.4" /> + <Tmin units="K" value="164.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.096853" /> + <B value="19.016" /> + <C value="-1.4201" /> + <D value="0.00020099" /> + <E value="-0.0000029536" /> + <Tmin units="K" value="164.25" /> + <Tmax units="K" value="386.43" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-18588" /> + <B value="0.94195" /> + <C value="-7.31E+10" /> + <D value="-9.6975E+11" /> + <Tmin units="K" value="268.74" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.017149" /> + <B value="-4.9201" /> + <C value="-2.6201" /> + <D value="-0.0017212" /> + <E value="-0.0000040904" /> + <Tmin units="K" value="164.25" /> + <Tmax units="K" value="411.28" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29990" /> + <B value="42.279" /> + <C value="0.68619" /> + <D value="-0.0010286" /> + <E value="4.4241E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.853" /> + <B value="2221.4" /> + <C value="-30.643" /> + <Tmin units="K" value="255.37" /> + <Tmax units="K" value="381" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.2847" /> + <B value="-0.019089" /> + <C value="0.000012468" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2202" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.429242E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="249.0071" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2713" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="77.46" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.03369" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0297" /> +<SpecificGravity name="Specific gravity" units="_" value="0.619744" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19336" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0830243" /> +<UniquacR name="UNIQUAC r" units="_" value="2.6908" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.352" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.009137" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.29204" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2028" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14195.77" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.088" /> +<UnifacVLE name="UNIFAC" > + <group id="5" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="5" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="5" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="5" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="5" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-99-0" /> +<Smiles name="SMILES" value="C=CC=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="204" /> +<CompoundID name="Name" value="1-butene" /> +<StructureFormula name="Structure" value="CH2CHCH2CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="419.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4020000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2408" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.278" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="266.92" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="87.8" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="87.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000000694" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="56.108" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09534" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.194" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.762E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.13E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04431" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.41E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-500000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.041E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="307400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3848000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.76818" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.5408E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="18.071" /> + <B value="-0.022407" /> + <Tmin units="K" value="35.12" /> + <Tmax units="K" value="87.8" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.98" /> + <B value="0.25169" /> + <C value="419.54" /> + <D value="0.26645" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="419.53" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="41.66588" /> + <B value="-3605.004" /> + <C value="-2.983562" /> + <D value="6.665773E-07" /> + <E value="2" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="419.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.5338E+07" /> + <B value="0.68186" /> + <C value="-0.28099" /> + <D value="-0.25369" /> + <E value="0.26017" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="419.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="1585.7" /> + <B value="-577.54" /> + <C value="64.19" /> + <D value="-1.0389" /> + <E value="0.0053848" /> + <Tmin units="K" value="6" /> + <Tmax units="K" value="87.82" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100270" /> + <B value="86.345" /> + <C value="7.7333" /> + <D value="0.00096546" /> + <E value="0.000020281" /> + <Tmin units="K" value="81.29" /> + <Tmax units="K" value="380" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="53529" /> + <B value="-619.26" /> + <C value="12.431" /> + <D value="0.000096632" /> + <E value="-3.9013E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15917" /> + <B value="-163.92" /> + <C value="-3.9976" /> + <D value="-1573.8" /> + <E value="2763.7" /> + <Tmin units="K" value="209.75" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.764" /> + <B value="591.51" /> + <C value="-0.0017307" /> + <D value="2.5723E-08" /> + <E value="2" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="335.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.0347E-07" /> + <B value="0.54535" /> + <C value="308.83" /> + <D value="-232.73" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.071267" /> + <B value="99.471" /> + <C value="-4.2011" /> + <D value="0.014325" /> + <E value="-0.000041157" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="363.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000092115" /> + <B value="1.1181" /> + <C value="717.19" /> + <D value="13037" /> + <Tmin units="K" value="266.91" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011829" /> + <B value="10.929" /> + <C value="-2.9412" /> + <D value="-0.00056522" /> + <E value="-0.0000074409" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="419.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="36492" /> + <B value="66.383" /> + <C value="0.51076" /> + <D value="-0.00068154" /> + <E value="2.6315E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.09" /> + <B value="2368.5" /> + <C value="-19.25" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="373.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.33753" /> + <B value="-0.055494" /> + <C value="0.000090567" /> + <Tmin units="K" value="87.8" /> + <Tmax units="K" value="335.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2377" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.394403E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="273.0275" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2736" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="82.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.24598" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0321" /> +<SpecificGravity name="Specific gravity" units="_" value="0.593789" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1921" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0896329" /> +<UniquacR name="UNIQUAC r" units="_" value="2.92" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.56" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.001178" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.98463" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2085" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13827.58" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0953" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-98-9" /> +<Smiles name="SMILES" value="C=CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="205" /> +<CompoundID name="Name" value="Cis-2-butene" /> +<StructureFormula name="Structure" value="CH3CHCHCH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="435.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4210000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2338" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="276.87" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="134.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="134.26" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.272" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="56.108" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09101" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.203" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.833E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14720" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04428" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.4E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7400000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.536E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="301200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7309400" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.79077" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.5339E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.618" /> + <B value="-0.014457" /> + <Tmin units="K" value="53.7" /> + <Tmax units="K" value="134.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1591" /> + <B value="0.27085" /> + <C value="435.5" /> + <D value="0.28116" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="435.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.92441" /> + <B value="-5022.628" /> + <C value="-9.652369" /> + <D value="0.0000133961" /> + <E value="2" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="435.58" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.4358E+07" /> + <B value="0.38004" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="435.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11156" /> + <B value="837.19" /> + <C value="4.9352" /> + <D value="-0.095117" /> + <E value="0.00037586" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="134.26" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79532" /> + <B value="110.96" /> + <C value="9.7654" /> + <D value="-0.0036798" /> + <E value="0.000019578" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="366.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="53149" /> + <B value="-719.47" /> + <C value="12.619" /> + <D value="-0.000047815" /> + <E value="4.5198E-10" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13022" /> + <B value="-102.71" /> + <C value="-12.899" /> + <D value="-102.28" /> + <E value="-123.99" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="1959.98" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-17.96838" /> + <B value="892.0637" /> + <C value="1.159883" /> + <D value="-2.883463E-06" /> + <E value="2" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.0697E-08" /> + <B value="0.91942" /> + <C value="-12.143" /> + <D value="1343.2" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.032373" /> + <B value="19.125" /> + <C value="-1.716" /> + <D value="0.00030408" /> + <E value="-0.0000042934" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="373.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000075196" /> + <B value="1.0578" /> + <C value="-53.701" /> + <D value="131760" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1273.15" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010924" /> + <B value="29.613" /> + <C value="-3.1507" /> + <D value="0.00043968" /> + <E value="-0.0000087176" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="435.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="30672" /> + <B value="159.5" /> + <C value="0.18541" /> + <D value="-0.00028485" /> + <E value="1.0443E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.051" /> + <B value="2387.1" /> + <C value="-26.243" /> + <Tmin units="K" value="263.27" /> + <Tmax units="K" value="387.94" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.8527" /> + <B value="-0.034875" /> + <C value="0.000051621" /> + <Tmin units="K" value="134.26" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23104" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.556787E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="251.7732" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2705" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="82.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.05879" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0315" /> +<SpecificGravity name="Specific gravity" units="_" value="0.625953" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.20385" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0874127" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9189" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.563" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005287" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.28413" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2575" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13827.58" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0912" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="590-18-1" /> +<Smiles name="SMILES" value="C/C=C\C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="206" /> +<CompoundID name="Name" value="Trans-2-butene" /> +<StructureFormula name="Structure" value="CH3CHCHCH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="428.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4100000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2377" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="274.03" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="167.62" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="167.62" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="74.5" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="56.108" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09365" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.218" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.734E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04428" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.4E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.1E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.32E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="296500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9757500" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.80878" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.53E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.597" /> + <B value="-0.011008" /> + <Tmin units="K" value="67.05" /> + <Tmax units="K" value="167.62" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1523" /> + <B value="0.27235" /> + <C value="428.6" /> + <D value="0.28543" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="428.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="56.602" /> + <B value="-4026.7" /> + <C value="-5.5178" /> + <D value="0.0000079176" /> + <E value="2" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="428.63" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.3476E+07" /> + <B value="0.31355" /> + <C value="0.41478" /> + <D value="-0.75555" /> + <E value="0.40695" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="428.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11577" /> + <B value="924.59" /> + <C value="-0.075824" /> + <D value="-0.037583" /> + <E value="0.00018647" /> + <Tmin units="K" value="14.56" /> + <Tmax units="K" value="167.62" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="98730" /> + <B value="549.96" /> + <C value="0.83133" /> + <D value="0.038607" /> + <E value="-0.000044392" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="280" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60006" /> + <B value="-649.72" /> + <C value="12.368" /> + <D value="0.00014661" /> + <E value="-5.1566E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13647" /> + <B value="-137.68" /> + <C value="-9.943" /> + <D value="-263.89" /> + <E value="304.81" /> + <Tmin units="K" value="214.3" /> + <Tmax units="K" value="1928.75" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-16.05639" /> + <B value="833.2986" /> + <C value="0.849646" /> + <D value="-2.292227E-06" /> + <E value="2" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010493" /> + <B value="0.48674" /> + <C value="358.01" /> + <D value="137.53" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.060004" /> + <B value="368.81" /> + <C value="-7.3737" /> + <D value="0.025078" /> + <E value="-0.000049526" /> + <Tmin units="K" value="167.6" /> + <Tmax units="K" value="392.74" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000078563" /> + <B value="1.0565" /> + <C value="14.753" /> + <D value="105810" /> + <Tmin units="K" value="274.03" /> + <Tmax units="K" value="1257" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0071116" /> + <B value="84.381" /> + <C value="-4.1149" /> + <D value="0.0047521" /> + <E value="-0.000016755" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="428.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="46428" /> + <B value="-40.658" /> + <C value="0.75936" /> + <D value="-0.00091251" /> + <E value="3.3965E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.171" /> + <B value="2448.5" /> + <C value="-20.174" /> + <Tmin units="K" value="258.29" /> + <Tmax units="K" value="383.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.7304" /> + <B value="-0.027775" /> + <C value="0.000037636" /> + <Tmin units="K" value="167.62" /> + <Tmax units="K" value="333.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23668" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.417894E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="271.7928" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2721" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="82.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.18256" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0318" /> +<SpecificGravity name="Specific gravity" units="_" value="0.608684" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.21525" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0893483" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9189" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.563" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.016832" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.8876" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2138" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14207.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0893483" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="624-64-6" /> +<Smiles name="SMILES" value="C/C=C/C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="207" /> +<CompoundID name="Name" value="Isobutene" /> +<StructureFormula name="Structure" value="CH2C(CH3)2" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="417.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2388" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="266.24" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="132.81" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="132.81" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.644929" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="56.108" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09524" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.875E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13660" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.67E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04429" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.71E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.71E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.808E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="293090" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5931200" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.60897" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.5242E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.138" /> + <B value="-0.014341" /> + <Tmin units="K" value="53.12" /> + <Tmax units="K" value="132.81" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.01" /> + <B value="0.25611" /> + <C value="417.9" /> + <D value="0.2642" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="417.9" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="47.13879" /> + <B value="-3682.162" /> + <C value="-3.952514" /> + <D value="4.044185E-06" /> + <E value="2" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="417.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.916E+07" /> + <B value="1.1638" /> + <C value="-1.4033" /> + <D value="0.81203" /> + <E value="-0.13521" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="417.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="34336" /> + <B value="57.654" /> + <C value="2.3469" /> + <D value="-0.0024921" /> + <E value="0.0000076414" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="130" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95317" /> + <B value="-68.58" /> + <C value="9.3268" /> + <D value="0.0023434" /> + <E value="0.0000076824" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="343.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49784" /> + <B value="-472.84" /> + <C value="12.012" /> + <D value="0.00052863" /> + <E value="-1.7772E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14292" /> + <B value="-112.61" /> + <C value="-10.11" /> + <D value="-321.37" /> + <E value="359.29" /> + <Tmin units="K" value="194" /> + <Tmax units="K" value="1880.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.717" /> + <B value="644.93" /> + <C value="0.3696" /> + <D value="-0.0000023983" /> + <E value="2" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="343.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000028839" /> + <B value="0.33897" /> + <C value="365.04" /> + <D value="17752" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.061493" /> + <B value="33.335" /> + <C value="-2.4686" /> + <D value="0.0041425" /> + <E value="-0.000023609" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="395.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-418.21" /> + <B value="0.91306" /> + <C value="-1.5105E+09" /> + <D value="3.1789E+10" /> + <Tmin units="K" value="266.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0085717" /> + <B value="38.109" /> + <C value="-3.4301" /> + <D value="0.0015866" /> + <E value="-0.000012058" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="417.9" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="26864" /> + <B value="174.18" /> + <C value="0.19231" /> + <D value="-0.00032834" /> + <E value="0.0000001302" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.012" /> + <B value="2312" /> + <C value="-22.509" /> + <Tmin units="K" value="250.95" /> + <Tmax units="K" value="373.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.049" /> + <B value="-0.038545" /> + <C value="0.000054221" /> + <Tmin units="K" value="132.81" /> + <Tmax units="K" value="343.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2369" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.449925E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.5672" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2727" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="82.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="1.044" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0318" /> +<SpecificGravity name="Specific gravity" units="_" value="0.592793" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19584" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0953727" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9195" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.684" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.684" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000612" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-2.20386" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1951" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13659.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0953727" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="7" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="7" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="7" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="7" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="115-11-7" /> +<Smiles name="SMILES" value="C=C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1006" /> +<CompoundID name="Name" value="2-methylpropanal" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="507" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4100000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.263" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="337.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="208.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="208.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="34.8247" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.1057" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0920264" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.36218" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.176E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04927" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.158E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.214E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="331200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.2E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0845" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.2913E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.457" /> + <B value="-0.0083248" /> + <Tmin units="K" value="83.26" /> + <Tmax units="K" value="208.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.97266" /> + <B value="0.25698" /> + <C value="507" /> + <D value="0.28571" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="507" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="102.1731" /> + <B value="-7116.016" /> + <C value="-12.16592" /> + <D value="0.0000111612" /> + <E value="2" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="507" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.95108E+07" /> + <B value="0.263532" /> + <C value="1.209662" /> + <D value="-2.271572" /> + <E value="1.223299" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="507" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="117460" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="143330" /> + <B value="110.87" /> + <C value="5.2999" /> + <D value="0.018869" /> + <E value="-0.000016131" /> + <Tmin units="K" value="214.6" /> + <Tmax units="K" value="380.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68500" /> + <B value="-741.45" /> + <C value="12.977" /> + <D value="-0.00061649" /> + <E value="3.0243E-07" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="1200.1" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17413" /> + <B value="-177.39" /> + <C value="-23.578" /> + <D value="-1169.2" /> + <E value="-870.73" /> + <Tmin units="K" value="253.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.535" /> + <B value="970.52" /> + <C value="-0.049339" /> + <D value="1.1673E-08" /> + <E value="2" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="337.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9586E-07" /> + <B value="0.71384" /> + <C value="159.71" /> + <D value="-212.67" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10024" /> + <B value="-223.61" /> + <C value="-0.25771" /> + <D value="-0.00474" /> + <E value="-0.000011884" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="337.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-2151.4" /> + <B value="-0.21039" /> + <C value="974960" /> + <D value="-5.0943E+09" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0080335" /> + <B value="138.78" /> + <C value="-4.3351" /> + <D value="0.0046959" /> + <E value="-0.000012308" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="507" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1651.2" /> + <B value="409.22" /> + <C value="-0.26544" /> + <D value="0.000076956" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="1200.1" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.001" /> + <B value="3260.1" /> + <C value="-26.391" /> + <Tmin units="K" value="309.26" /> + <Tmax units="K" value="444.08" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.27451" /> + <B value="-0.041473" /> + <C value="0.000050862" /> + <Tmin units="K" value="208.15" /> + <Tmax units="K" value="337.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.261872" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.133037E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="245.2365" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="88.19" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.0423" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0348" /> +<SpecificGravity name="Specific gravity" units="_" value="0.79414" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.37009" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0920137" /> +<UniquacR name="UNIQUAC r" units="_" value="3.2471" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.872" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.9594" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.37009" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18234.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0920137" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="21" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="21" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="20" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-84-2" /> +<Smiles name="SMILES" value="CC(C)C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1052" /> +<CompoundID name="Name" value="Methyl ethyl ketone" /> +<StructureFormula name="Structure" value="CH3COCH2CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="536.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4210000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.267" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="352.71" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="186.48" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="186.48" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.3904" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.107" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09013" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.322" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.135E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18880" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.21E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04927" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.39E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.47E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="339400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8385000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0746" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.268E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.07" /> + <B value="-0.0096025" /> + <Tmin units="K" value="74.59" /> + <Tmax units="K" value="186.48" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.16518" /> + <B value="0.10716" /> + <C value="536.8" /> + <D value="0.15066" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="84.00012" /> + <B value="-6498.964" /> + <C value="-9.389584" /> + <D value="8.32043E-06" /> + <E value="2" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.7221E+07" /> + <B value="0.30759" /> + <C value="0.48591" /> + <D value="-0.8645" /> + <E value="0.45018" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17129" /> + <B value="1720.2" /> + <C value="-12.568" /> + <D value="0.048242" /> + <E value="-0.000060858" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="186.51" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137210" /> + <B value="245.98" /> + <C value="6.3249" /> + <D value="0.009404" /> + <E value="3.3143E-07" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="373.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69404" /> + <B value="-545.04" /> + <C value="12.139" /> + <D value="0.00045578" /> + <E value="-1.6351E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.072002" /> + <B value="-61.582" /> + <C value="-63.847" /> + <D value="32101" /> + <E value="-95322" /> + <Tmin units="K" value="277.75" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.60519" /> + <B value="503.02" /> + <C value="-1.5659" /> + <D value="5.5782E-08" /> + <E value="2" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8817E-08" /> + <B value="0.96765" /> + <C value="-28.58" /> + <D value="7703" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.17871" /> + <B value="4.3086" /> + <C value="-1.0343" /> + <D value="0.00010801" /> + <E value="-0.0000015411" /> + <Tmin units="K" value="184.45" /> + <Tmax units="K" value="422.04" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-4970700" /> + <B value="-0.23106" /> + <C value="2.2577E+09" /> + <D value="-1.0834E+13" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.022005" /> + <B value="17.777" /> + <C value="-2.7497" /> + <D value="-0.00035582" /> + <E value="-0.0000031774" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="52789" /> + <B value="91.975" /> + <C value="0.40334" /> + <D value="-0.00053911" /> + <E value="2.0528E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-9.711039" /> + <B value="-13984.86" /> + <C value="-7.272391" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="536" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.449" /> + <B value="3070.5" /> + <C value="-43.309" /> + <Tmin units="K" value="325.82" /> + <Tmax units="K" value="480.39" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.4713" /> + <B value="-0.024147" /> + <C value="0.000020964" /> + <Tmin units="K" value="186.48" /> + <Tmax units="K" value="535.5" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.261872" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.281568E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="245.3396" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="88.19" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.77001" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.036" /> +<SpecificGravity name="Specific gravity" units="_" value="0.80904" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3241" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0901936" /> +<UniquacR name="UNIQUAC r" units="_" value="3.25" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.88" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.095" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3241" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18878.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0901936" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-93-3" /> +<Smiles name="SMILES" value="CC(=O)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1479" /> +<CompoundID name="Name" value="Tetrahydrofuran" /> +<StructureFormula name="Structure" value="-CH2CH2CH2CH2O-" /> +<Family name="Family" value="63" /> +<CriticalTemperature name="Critical temperature" units="K" value="540.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5190000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.224" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="339.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="164.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="164.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.195542" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.107" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08171" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.225" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.694E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18970" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.44E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04348" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.43E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.8418E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-7.969E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="297290" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8540000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89818" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.325E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.756" /> + <B value="-0.011931" /> + <Tmin units="K" value="65.86" /> + <Tmax units="K" value="164.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.054" /> + <B value="0.25754" /> + <C value="540.2" /> + <D value="0.26776" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="540.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.74347" /> + <B value="-6236.553" /> + <C value="-9.221137" /> + <D value="0.0000078089" /> + <E value="2" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="540.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.770629E+07" /> + <B value="0.8303" /> + <C value="-0.617577" /> + <D value="-0.253996" /> + <E value="0.501899" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="540.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-21080" /> + <B value="1625.4" /> + <C value="-13.019" /> + <D value="0.054426" /> + <E value="-0.00007435" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="164.76" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83351" /> + <B value="774.14" /> + <C value="0.38273" /> + <D value="0.036255" /> + <E value="-0.00003559" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="339.12" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41616" /> + <B value="-744.85" /> + <C value="13.048" /> + <D value="-0.00029616" /> + <E value="7.4486E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13601" /> + <B value="-158.27" /> + <C value="-17.134" /> + <D value="-685.86" /> + <E value="573.36" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="1890.7" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.047" /> + <B value="896.61" /> + <C value="-0.11864" /> + <D value="2.5625E-07" /> + <E value="2" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.3286E-07" /> + <B value="0.67758" /> + <C value="342.35" /> + <D value="-15667" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.22085" /> + <B value="9.5971" /> + <C value="-0.99496" /> + <D value="-0.00017415" /> + <E value="-6.4958E-07" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="433.56" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000010439" /> + <B value="1.4482" /> + <C value="729.36" /> + <D value="-9829.3" /> + <Tmin units="K" value="273.57" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.036886" /> + <B value="4.45" /> + <C value="-2.3412" /> + <D value="-0.00098178" /> + <E value="-0.0000015349" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="540.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="42994" /> + <B value="-161.83" /> + <C value="1.3686" /> + <D value="-0.0016978" /> + <E value="6.6516E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.376" /> + <B value="-3760" /> + <C value="-22.56" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.254" /> + <B value="2946.8" /> + <C value="-36.192" /> + <Tmin units="K" value="328.14" /> + <Tmax units="K" value="483.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.1285" /> + <B value="-0.041831" /> + <C value="0.000052" /> + <Tmin units="K" value="164.65" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23149" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.732815E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="272.4877" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="88.19" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.66911" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0332" /> +<SpecificGravity name="Specific gravity" units="_" value="0.889" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.22269" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0819417" /> +<UniquacR name="UNIQUAC r" units="_" value="2.94" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.4" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.4245" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.225" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19042.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0819417" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="3" /> + <group id="28" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="3" /> + <group id="30" value="1" /> + </UnifacLLE> +<Umr name="UMR" > + <group id="2" value="3" /> + <group id="28" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="2" /> + <group id="27" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-99-9" /> +<Smiles name="SMILES" value="C1COCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1421" /> +<CompoundID name="Name" value="1,4-dioxane" /> +<StructureFormula name="Structure" value="-OCH2CH2OCH2CH2-" /> +<Family name="Family" value="63" /> +<CriticalTemperature name="Critical temperature" units="K" value="587" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5170000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.238" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="284.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="284.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2532.46" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.106" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08529" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.279262" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.017E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20540" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04662" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.9E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.158E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.816E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="300120" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.284E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85142" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.1863E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.349" /> + <B value="1.6331E-16" /> + <Tmin units="K" value="284.15" /> + <Tmax units="K" value="293.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0039" /> + <B value="0.25926" /> + <C value="587" /> + <D value="0.28278" /> + <Tmin units="K" value="273.83" /> + <Tmax units="K" value="587" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="50.11504" /> + <B value="-5577.21" /> + <C value="-4.046854" /> + <D value="2.080567E-06" /> + <E value="2" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="587" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.1367E+08" /> + <B value="9.1812" /> + <C value="-22.992" /> + <D value="23.854" /> + <E value="-9.34" /> + <Tmin units="K" value="274.17" /> + <Tmax units="K" value="587.56" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="59198" /> + <B value="-738.71" /> + <C value="10.567" /> + <D value="-0.045677" /> + <E value="0.000073474" /> + <Tmin units="K" value="70" /> + <Tmax units="K" value="272.9" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="151550" /> + <B value="-65314" /> + <C value="519.35" /> + <D value="-1.3402" /> + <E value="0.0011989" /> + <Tmin units="K" value="284.93" /> + <Tmax units="K" value="374.47" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="46250" /> + <B value="-613.41" /> + <C value="12.822" /> + <D value="0.000004782" /> + <E value="-2.2238E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15508" /> + <B value="-121.34" /> + <C value="-57.373" /> + <D value="-20817" /> + <E value="36332" /> + <Tmin units="K" value="293.5" /> + <Tmax units="K" value="1877.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-79.28" /> + <B value="4198.4" /> + <C value="10.393" /> + <D value="-0.0000085568" /> + <E value="2" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="374.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7334E-07" /> + <B value="0.7393" /> + <C value="129.93" /> + <D value="-0.0004206" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.089834" /> + <B value="46.421" /> + <C value="-1.1898" /> + <D value="-0.0037338" /> + <E value="-0.0000061358" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="374.47" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2.3873E-07" /> + <B value="1.8505" /> + <C value="-94.575" /> + <D value="7804.2" /> + <Tmin units="K" value="276.15" /> + <Tmax units="K" value="768.01" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01539" /> + <B value="-237.84" /> + <C value="-0.68129" /> + <D value="-0.0050984" /> + <E value="-3.5247E-07" /> + <Tmin units="K" value="274.86" /> + <Tmax units="K" value="587" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="31013" /> + <B value="15.39" /> + <C value="0.97953" /> + <D value="-0.0012972" /> + <E value="5.1358E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.572938" /> + <B value="-1100" /> + <C value="-6.6" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.067" /> + <B value="2959.2" /> + <C value="-64.038" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="527.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.8781" /> + <B value="-0.054192" /> + <C value="0.000062327" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="374.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.25238" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.96013E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.96" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="94.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.48017" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0363" /> +<SpecificGravity name="Specific gravity" units="_" value="1.03891" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2779" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0856635" /> +<UniquacR name="UNIQUAC r" units="_" value="3.07" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.28" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.216" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.280373" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20163.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0856635" /> +<Umr name="UMR" > + <group id="2" value="2" /> + <group id="26" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="2" /> + <group id="25" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="123-91-1" /> +<Smiles name="SMILES" value="C1OCCOC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1256" /> +<CompoundID name="Name" value="N-butyric acid" /> +<StructureFormula name="Structure" value="CH3CH2CH2COOH" /> +<Family name="Family" value="50" /> +<CriticalTemperature name="Critical temperature" units="K" value="624" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4030000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.292" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.227" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="436.87" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="267.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="267.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="10.3" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.106" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09246" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.72" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.61E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20180" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05365" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.88E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.758E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.6E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="360100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.159E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.34915" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.008E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.238" /> + <B value="-0.0069956" /> + <Tmin units="K" value="90.15" /> + <Tmax units="K" value="267.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.702" /> + <B value="0.22902" /> + <C value="628.16" /> + <D value="0.24275" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="628.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="54.31047" /> + <B value="-7692.649" /> + <C value="-4.148708" /> + <D value="2.624319E-07" /> + <E value="2" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="625.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.1387E+07" /> + <B value="1.1517" /> + <C value="-2.7656" /> + <D value="2.6617" /> + <E value="-0.66983" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="615.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-1354100" /> + <B value="26070" /> + <C value="-174.59" /> + <D value="0.51718" /> + <E value="-0.00056018" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="298.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="135560" /> + <B value="664.7" /> + <C value="1.9592" /> + <D value="0.027685" /> + <E value="-0.000020111" /> + <Tmin units="K" value="267.89" /> + <Tmax units="K" value="436.42" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75565" /> + <B value="-613.25" /> + <C value="12.671" /> + <D value="-0.000058773" /> + <E value="-2.4845E-08" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="14.241" /> + <B value="534.99" /> + <C value="-4.0411" /> + <D value="0.0000053437" /> + <E value="2" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="436.42" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.2745E-08" /> + <B value="1.0055" /> + <C value="13.097" /> + <D value="182.58" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.043955" /> + <B value="57.698" /> + <C value="-1.8847" /> + <D value="0.00050649" /> + <E value="-0.0000013441" /> + <Tmin units="K" value="259.29" /> + <Tmax units="K" value="573.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00010747" /> + <B value="1.3444" /> + <C value="19634" /> + <D value="-7296600" /> + <Tmin units="K" value="436.42" /> + <Tmax units="K" value="706.95" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0076127" /> + <B value="373.93" /> + <C value="-6.0915" /> + <D value="0.0084349" /> + <E value="-0.000011979" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="615.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="9096.2" /> + <B value="429.44" /> + <C value="-0.26202" /> + <D value="0.000057916" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.149" /> + <B value="3703.9" /> + <C value="-87.868" /> + <Tmin units="K" value="374.82" /> + <Tmax units="K" value="560.79" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.4201" /> + <B value="-0.037098" /> + <C value="0.000035218" /> + <Tmin units="K" value="267.95" /> + <Tmax units="K" value="436.42" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.285694" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.336263E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="195.7901" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="94.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0372" /> +<SpecificGravity name="Specific gravity" units="_" value="0.95962" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.683" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0924567" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5512" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.152" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.683" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20262.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0924567" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="23" value="1" /> + </UnifacLLE> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-92-6" /> +<Smiles name="SMILES" value="CCCC(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1313" /> +<CompoundID name="Name" value="Ethyl acetate" /> +<StructureFormula name="Structure" value="CH3COOC2H5" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="523.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3830000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.286" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="350.21" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="189.6" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="189.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.43179" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.106" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09855" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.361" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.468E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18350" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.94E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05277" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.79E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.445E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.28E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="359700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.048E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0408" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.061E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.57" /> + <B value="-0.0085904" /> + <Tmin units="K" value="75.84" /> + <Tmax units="K" value="189.6" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.78926" /> + <B value="0.24295" /> + <C value="523.26" /> + <D value="0.25762" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="523.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.16862" /> + <B value="-7073.291" /> + <C value="-10.65983" /> + <D value="8.16528E-06" /> + <E value="2" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="523.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9527E+07" /> + <B value="0.37029" /> + <C value="0.072685" /> + <D value="-0.077493" /> + <E value="0.017381" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="505.74" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-45470" /> + <B value="2386.6" /> + <C value="-15.442" /> + <D value="0.037388" /> + <E value="0.000010613" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="189.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129430" /> + <B value="961.92" /> + <C value="-0.12694" /> + <D value="0.034745" /> + <E value="-0.000031346" /> + <Tmin units="K" value="189.3" /> + <Tmax units="K" value="391.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97183" /> + <B value="-1121.4" /> + <C value="13.827" /> + <D value="-0.0012343" /> + <E value="3.6158E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16068" /> + <B value="-181.45" /> + <C value="-31.475" /> + <D value="-5830.1" /> + <E value="6599.7" /> + <Tmin units="K" value="261.6" /> + <Tmax units="K" value="1831.2" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="16.428" /> + <B value="-219.29" /> + <C value="-4.124" /> + <D value="6.0568E-07" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000034514" /> + <B value="0.35236" /> + <C value="732.29" /> + <D value="-3982.4" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.040771" /> + <B value="-127.25" /> + <C value="-0.26995" /> + <D value="-0.0055753" /> + <E value="9.9363E-07" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="350.21" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2.3264E-07" /> + <B value="1.902" /> + <C value="102.58" /> + <D value="-17015" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="990.21" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.025331" /> + <B value="12.715" /> + <C value="-2.6443" /> + <D value="-0.0005937" /> + <E value="-0.0000027669" /> + <Tmin units="K" value="189.6" /> + <Tmax units="K" value="505.74" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="85040" /> + <B value="-124.28" /> + <C value="1.0836" /> + <D value="-0.0013084" /> + <E value="4.9879E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.708549" /> + <B value="-3000" /> + <C value="-18" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.18" /> + <B value="2832.5" /> + <C value="-56.935" /> + <Tmin units="K" value="314.55" /> + <Tmax units="K" value="470.61" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.3439" /> + <B value="-0.018487" /> + <C value="0.000012476" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28529" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.24E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="499" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="94.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.17686" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0387" /> +<SpecificGravity name="Specific gravity" units="_" value="0.904856" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.35949" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0985939" /> +<UniquacR name="UNIQUAC r" units="_" value="3.48" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.12" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.49506" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.362" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18345.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0985939" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="23" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="26" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="23" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="22" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="141-78-6" /> +<Smiles name="SMILES" value="CC(=O)OCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1322" /> +<CompoundID name="Name" value="Methyl propionate" /> +<StructureFormula name="Structure" value="CH3CH2COOCH3" /> +<Family name="Family" value="57" /> +<CriticalTemperature name="Critical temperature" units="K" value="530.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.282" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="352.6" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="185.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="185.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.634091" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.106" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09693" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.349" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.49E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.681E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05277" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.79E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.275E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.11E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="359600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.01E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.019" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.078E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.807" /> + <B value="-0.008787" /> + <Tmin units="K" value="74.26" /> + <Tmax units="K" value="185.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72945" /> + <B value="0.23284" /> + <C value="530.6" /> + <D value="0.24422" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="530.55" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="91.97365" /> + <B value="-7071.987" /> + <C value="-10.4626" /> + <D value="7.767427E-06" /> + <E value="2" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="530.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.6303E+07" /> + <B value="2.9196" /> + <C value="-6.5593" /> + <D value="6.8235" /> + <E value="-2.6926" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="530.55" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="130880" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="140380" /> + <B value="1173.7" /> + <C value="0.81056" /> + <D value="0.020863" /> + <E value="-0.000005642" /> + <Tmin units="K" value="253.71" /> + <Tmax units="K" value="423.71" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="11365" /> + <B value="-258.45" /> + <C value="12.315" /> + <D value="0.00033508" /> + <E value="-7.4281E-08" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15762" /> + <B value="-192.95" /> + <C value="-33.685" /> + <D value="-4171.3" /> + <E value="3538.6" /> + <Tmin units="K" value="265.3" /> + <Tmax units="K" value="1591.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.2868" /> + <B value="807.93" /> + <C value="-0.36444" /> + <D value="-0.0000010038" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="352.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2912E-07" /> + <B value="0.63237" /> + <C value="126.55" /> + <D value="15669" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.034599" /> + <B value="27.577" /> + <C value="-2.1207" /> + <D value="0.00098891" /> + <E value="-0.0000051703" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="475" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-197.62" /> + <B value="-0.13413" /> + <C value="101740" /> + <D value="-8.2156E+08" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01525" /> + <B value="32.131" /> + <C value="-2.9556" /> + <D value="0.00026339" /> + <E value="-0.0000051671" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="512.44" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-416.05" /> + <B value="484.46" /> + <C value="-0.3614" /> + <D value="0.00011182" /> + <Tmin units="K" value="185.65" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.091" /> + <B value="-3100" /> + <C value="-18.6" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.223" /> + <B value="2894.8" /> + <C value="-54.265" /> + <Tmin units="K" value="321.91" /> + <Tmax units="K" value="476.13" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.6879" /> + <B value="-0.02954" /> + <C value="0.000030971" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="352.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28047" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.277307E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="256.6518" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="94.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.14006" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0383" /> +<SpecificGravity name="Specific gravity" units="_" value="0.919835" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.34999" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0969396" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4786" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.116" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.3999" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.391" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18626.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0969396" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="554-12-1" /> +<Smiles name="SMILES" value="CCC(=O)OC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1303" /> +<CompoundID name="Name" value="N-propyl formate" /> +<StructureFormula name="Structure" value="HCOOCH2CH2CH3" /> +<Family name="Family" value="55" /> +<CriticalTemperature name="Critical temperature" units="K" value="538" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4060000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.285" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="354.69" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="180.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="180.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.211011" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.106" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09794" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.32" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.364E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18470" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05297" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.79E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.076E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.936E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="367800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.32E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91319" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.041E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.696" /> + <B value="-0.0089769" /> + <Tmin units="K" value="72.1" /> + <Tmax units="K" value="180.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.915" /> + <B value="0.26134" /> + <C value="538" /> + <D value="0.28" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="538" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="71.35267" /> + <B value="-6244.56" /> + <C value="-7.280094" /> + <D value="4.220422E-06" /> + <E value="2" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="538" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.414398E+07" /> + <B value="0.597341" /> + <C value="-0.589234" /> + <D value="1.004533" /> + <E value="-0.602007" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="538" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="130880" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76453" /> + <B value="-41.853" /> + <C value="10.797" /> + <D value="0.0021776" /> + <E value="0.0000016375" /> + <Tmin units="K" value="188.3" /> + <Tmax units="K" value="433.3" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="48655" /> + <B value="-455.54" /> + <C value="12.53" /> + <D value="0.000075917" /> + <E value="-4.246E-09" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15811" /> + <B value="-174.27" /> + <C value="-31.648" /> + <D value="-4516.6" /> + <E value="3566.6" /> + <Tmin units="K" value="269" /> + <Tmax units="K" value="1883" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-51.649" /> + <B value="2317.7" /> + <C value="6.5556" /> + <D value="-0.000012396" /> + <E value="2" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="353.97" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.0899E-07" /> + <B value="0.58607" /> + <C value="368.57" /> + <D value="-171.06" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.017242" /> + <B value="-22.474" /> + <C value="-1.4478" /> + <D value="-0.0011278" /> + <E value="-0.0000020716" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="483.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="661.08" /> + <B value="0.99232" /> + <C value="5.8449E+09" /> + <D value="-9.0597E+10" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.017831" /> + <B value="28.209" /> + <C value="-2.943" /> + <D value="0.00018306" /> + <E value="-0.0000042883" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="538" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1865.2" /> + <B value="457.73" /> + <C value="-0.29209" /> + <D value="0.000073654" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.820192" /> + <B value="-3950" /> + <C value="-23.7" /> + <Tmin units="K" value="273.0389" /> + <Tmax units="K" value="443.0389" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.052" /> + <B value="2837.7" /> + <C value="-56.289" /> + <Tmin units="K" value="322.95" /> + <Tmax units="K" value="483.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.9885" /> + <B value="-0.052442" /> + <C value="0.000067436" /> + <Tmin units="K" value="180.25" /> + <Tmax units="K" value="353.97" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28231" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.21203E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="271.378" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="94.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.32658" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0387" /> +<SpecificGravity name="Specific gravity" units="_" value="0.910145" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.314" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0979424" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4919" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.116" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.58645" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.314" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18339.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0979424" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="24" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="23" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="24" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="23" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-74-7" /> +<Smiles name="SMILES" value="CCCOC(=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1845" /> +<CompoundID name="Name" value="Sulfolane" /> +<StructureFormula name="Structure" value="-(CH2)2SO2(CH2)2-" /> +<Family name="Family" value="70" /> +<CriticalTemperature name="Critical temperature" units="K" value="855" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7290000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3365" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.345074" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="560.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="300.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="300.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.704459" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.17" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0952677" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.5234" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.309E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="26110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.56E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06122" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.0E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.727E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.431E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="347500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1373000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.397E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.313" /> + <B value="-0.0048955" /> + <Tmin units="K" value="120.22" /> + <Tmax units="K" value="300.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.89997" /> + <B value="0.26972" /> + <C value="853" /> + <D value="0.30746" /> + <Tmin units="K" value="300.55" /> + <Tmax units="K" value="853" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="112.0995" /> + <B value="-12237.47" /> + <C value="-12.64533" /> + <D value="4.157394E-06" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="853" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.605659E+08" /> + <B value="3.828131" /> + <C value="-7.67047" /> + <D value="6.739132" /> + <E value="-2.353929" /> + <Tmin units="K" value="300.55" /> + <Tmax units="K" value="853" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-785.07" /> + <B value="-58445" /> + <C value="597.38" /> + <D value="-2.0114" /> + <E value="0.0022509" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122690" /> + <B value="-336.31" /> + <C value="11.614" /> + <D value="0.0017011" /> + <E value="-5.0866E-07" /> + <Tmin units="K" value="300.55" /> + <Tmax units="K" value="711.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92921" /> + <B value="-999.97" /> + <C value="13.757" /> + <D value="-0.00093192" /> + <E value="0.0000002258" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21162" /> + <B value="-345.47" /> + <C value="-201.18" /> + <D value="-901260" /> + <E value="2067300" /> + <Tmin units="K" value="426.5" /> + <Tmax units="K" value="1575.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-56.251" /> + <B value="4046.1" /> + <C value="6.7894" /> + <D value="-0.0000052803" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="682.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9074E-08" /> + <B value="0.97453" /> + <C value="81.209" /> + <D value="-9361.1" /> + <Tmin units="K" value="300.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.079581" /> + <B value="-84.501" /> + <C value="-1.1134" /> + <D value="-0.0025206" /> + <E value="2.9748E-07" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="450" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000077821" /> + <B value="1.0313" /> + <C value="528.38" /> + <D value="54551" /> + <Tmin units="K" value="558.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014132" /> + <B value="101.47" /> + <C value="-3.0694" /> + <D value="0.00080277" /> + <E value="-0.0000027696" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="853" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-16512" /> + <B value="535.08" /> + <C value="-0.32273" /> + <D value="0.000068445" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="4.6" /> + <B value="-10000" /> + <C value="-45" /> + <Tmin units="K" value="303" /> + <Tmax units="K" value="853" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.827" /> + <B value="5019" /> + <C value="-73.207" /> + <Tmin units="K" value="521.53" /> + <Tmax units="K" value="765.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.0048" /> + <B value="-0.032316" /> + <C value="0.000023123" /> + <Tmin units="K" value="300.55" /> + <Tmax units="K" value="682.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.327425" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.990302E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="212.828" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257009" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="117.2" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0454" /> +<SpecificGravity name="Specific gravity" units="_" value="1.26697" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.377998" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0952677" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0357" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.2" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.2" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.377998" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="26335.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0952677" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="2" /> + <group id="118" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="56" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="59" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="2" /> + <group id="118" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="2" /> + <group id="110" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="126-33-0" /> +<Smiles name="SMILES" value="S1(=O)(=O)CCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2856" /> +<CompoundID name="Name" value="N,n-dimethylacetamide" /> +<StructureFormula name="Structure" value="(CH3)2NCOCH3" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="658" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4030000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.321" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.236" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="439.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="253.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="253.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.64072" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="87.1204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0930285" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.363509" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.368E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22350" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.27088E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05704" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.25E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8.85E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="351000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.04182E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.38E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.194" /> + <B value="-0.0062154" /> + <Tmin units="K" value="101.26" /> + <Tmax units="K" value="253.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72553" /> + <B value="0.2328" /> + <C value="658" /> + <D value="0.27034" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="636.69" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="67.333" /> + <B value="-7592.9" /> + <C value="-6.3978" /> + <D value="0.0000021543" /> + <E value="2" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="658" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8939E+07" /> + <B value="0.34564" /> + <C value="-0.28415" /> + <D value="0.52832" /> + <E value="-0.2171" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="636.69" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5764.2" /> + <B value="751.46" /> + <C value="-1.5181" /> + <D value="0.004037" /> + <E value="-0.0000047604" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="253.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="175450" /> + <B value="252.77" /> + <C value="11.249" /> + <D value="-0.052983" /> + <E value="0.00011812" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="409" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41899" /> + <B value="-423.52" /> + <C value="12.444" /> + <D value="0.00039958" /> + <E value="-1.2339E-07" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22953" /> + <B value="-303.05" /> + <C value="-68.186" /> + <D value="-13212" /> + <E value="-9988.7" /> + <Tmin units="K" value="329" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="16.727" /> + <B value="-219.71" /> + <C value="-4.0135" /> + <D value="-0.0000013942" /> + <E value="2" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="439.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4592E-07" /> + <B value="0.64442" /> + <C value="412.29" /> + <D value="-8784" /> + <Tmin units="K" value="439.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.06447" /> + <B value="-206.75" /> + <C value="-0.7204" /> + <D value="0.00031649" /> + <E value="-0.000010441" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="439.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0011762" /> + <B value="0.72055" /> + <C value="943.06" /> + <D value="275760" /> + <Tmin units="K" value="439.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0049495" /> + <B value="166.75" /> + <C value="-4.146" /> + <D value="0.0038773" /> + <E value="-0.000009444" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="636.69" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-9221.9" /> + <B value="475.24" /> + <C value="-0.26167" /> + <D value="0.000056823" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.469" /> + <B value="3699.8" /> + <C value="-66.946" /> + <Tmin units="K" value="402.31" /> + <Tmax units="K" value="572.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.5469" /> + <B value="-0.018051" /> + <C value="0.000010457" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="439.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.304288" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.226349E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="237.4774" /> +<RacketParameter name="Rackett parameter" units="_" value="0.258662" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.04" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0386" /> +<SpecificGravity name="Specific gravity" units="_" value="0.94469" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.363509" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0930285" /> +<UniquacR name="UNIQUAC r" units="_" value="3.760053" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.276" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.363509" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22352.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0930285" /> +<CAS name="CAS number" value="127-19-5" /> +<Smiles name="SMILES" value="CC(=O)N(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="5" /> +<CompoundID name="Name" value="N-butane" /> +<StructureFormula name="Structure" value="CH3(CH2)2CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="425.12" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3796000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.255" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="272.66" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="134.86" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="134.86" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.67358" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="58.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10048" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.199" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.886E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13510" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0478" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.94E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.2579E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.67E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="309910" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4661000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.84209" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.65732E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.194" /> + <B value="-0.0068444" /> + <Tmin units="K" value="23.15" /> + <Tmax units="K" value="134.86" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0023" /> + <B value="0.26457" /> + <C value="425.17" /> + <D value="0.27138" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="425.16" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.5773" /> + <B value="-4444.916" /> + <C value="-7.395837" /> + <D value="9.857432E-06" /> + <E value="2" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="425.16" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.6258E+07" /> + <B value="0.83741" /> + <C value="-0.83676" /> + <D value="0.41526" /> + <E value="-0.007606" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="425.16" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-24310" /> + <B value="1912.6" /> + <C value="-19.664" /> + <D value="0.12331" /> + <E value="-0.00026167" /> + <Tmin units="K" value="22.35" /> + <Tmax units="K" value="130.16" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115150" /> + <B value="-3564.7" /> + <C value="41.067" /> + <D value="-0.098803" /> + <E value="0.0001183" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44749.95" /> + <B value="-338.1412" /> + <C value="11.81452" /> + <D value="0.00097744" /> + <E value="-3.359129E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14916" /> + <B value="-144.06" /> + <C value="-9.8812" /> + <D value="-360.23" /> + <E value="516.2" /> + <Tmin units="K" value="212.58" /> + <Tmax units="K" value="1913.22" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-46.56549" /> + <B value="1439.945" /> + <C value="6.168131" /> + <D value="-0.000023917" /> + <E value="2" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="420" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7078E-08" /> + <B value="0.97147" /> + <C value="-51.16" /> + <D value="6431" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.00024966" /> + <B value="-43.155" /> + <C value="-0.78129" /> + <D value="-0.0043776" /> + <E value="-4.136E-08" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.042635" /> + <B value="0.45147" /> + <C value="4234" /> + <D value="1756600" /> + <Tmin units="K" value="272.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035324" /> + <B value="4.5815" /> + <C value="-2.4942" /> + <D value="-0.0015096" /> + <E value="-0.0000013297" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="409.84" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="46120" /> + <B value="46.029" /> + <C value="0.6699" /> + <D value="-0.00087892" /> + <E value="3.4372E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.213511" /> + <B value="-700" /> + <C value="-4.2" /> + <Tmin units="K" value="253.0389" /> + <Tmax units="K" value="423.0389" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.958" /> + <B value="2350.4" /> + <C value="-23.412" /> + <Tmin units="K" value="255.37" /> + <Tmax units="K" value="380.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.2039" /> + <B value="-0.019582" /> + <C value="0.000014014" /> + <Tmin units="K" value="134.86" /> + <Tmax units="K" value="420" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.25439" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.594883E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="262.6193" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2728" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="86.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.46406" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0339" /> +<SpecificGravity name="Specific gravity" units="_" value="0.583223" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2008" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0965533" /> +<UniquacR name="UNIQUAC r" units="_" value="3.151" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.776" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.776" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.00301" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.84619" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1953" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13766.21" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1014" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-97-8" /> +<Smiles name="SMILES" value="CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="4" /> +<CompoundID name="Name" value="Isobutane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="407.85" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3640000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2627" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.278" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="261.34" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="113.54" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="113.54" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0120622" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="58.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10436" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.186" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.948E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12560" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.4E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04779" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.93E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.3499E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.144E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="295500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4540000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.75157" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.64812E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.956" /> + <B value="-0.015646" /> + <Tmin units="K" value="45.42" /> + <Tmax units="K" value="113.54" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.89934" /> + <B value="0.25371" /> + <C value="407.85" /> + <D value="0.25125" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="407.84" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="70.58866" /> + <B value="-4298.161" /> + <C value="-7.798635" /> + <D value="0.0000116" /> + <E value="2" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="408" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.4869E+07" /> + <B value="0.64449" /> + <C value="-0.15424" /> + <D value="-0.28822" /> + <E value="0.20982" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="407.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-58597" /> + <B value="5767.7" /> + <C value="-111.79" /> + <D value="0.90616" /> + <E value="-0.0024065" /> + <Tmin units="K" value="77" /> + <Tmax units="K" value="107" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89466" /> + <B value="-323.61" /> + <C value="12.827" /> + <D value="-0.010476" /> + <E value="0.000025037" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="380" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39746.03" /> + <B value="-371.573" /> + <C value="12.02593" /> + <D value="0.000755039" /> + <E value="-2.59608E-07" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15963" /> + <B value="-143.05" /> + <C value="-7.3449" /> + <D value="-502.57" /> + <E value="799.28" /> + <Tmin units="K" value="204.07" /> + <Tmax units="K" value="1836.59" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-39.10125" /> + <B value="1315.145" /> + <C value="4.876982" /> + <D value="-0.0000203993" /> + <E value="2" /> + <Tmin units="K" value="110" /> + <Tmax units="K" value="310.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.951E-08" /> + <B value="0.90975" /> + <C value="-52.076" /> + <D value="8625.4" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.029586" /> + <B value="56.323" /> + <C value="-2.8746" /> + <D value="0.0051627" /> + <E value="-0.000017826" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.091178" /> + <B value="0.18264" /> + <C value="626.56" /> + <D value="1124600" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.007942" /> + <B value="27.727" /> + <C value="-3.375" /> + <D value="0.0010263" /> + <E value="-0.000011845" /> + <Tmin units="K" value="113.54" /> + <Tmax units="K" value="407.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="27862" /> + <B value="148.69" /> + <C value="0.45538" /> + <D value="-0.00067339" /> + <E value="2.6964E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.913" /> + <B value="2269.9" /> + <C value="-19.458" /> + <Tmin units="K" value="249.82" /> + <Tmax units="K" value="366.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.42505" /> + <B value="-0.057646" /> + <C value="0.000091229" /> + <Tmin units="K" value="110" /> + <Tmax units="K" value="310.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.25683" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.553216E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="265.4452" /> +<RacketParameter name="Rackett parameter" units="_" value="0.275" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="86.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.03973" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0339" /> +<SpecificGravity name="Specific gravity" units="_" value="0.561966" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1825" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.105238" /> +<UniquacR name="UNIQUAC r" units="_" value="3.1502" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.772" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.772" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.006209" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.18616" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1825" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13766.21" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1055" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-28-5" /> +<Smiles name="SMILES" value="CC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1105" /> +<CompoundID name="Name" value="1-butanol" /> +<StructureFormula name="Structure" value="CH3(CH2)3OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="563.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4423000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.275" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="390.88" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="183.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="184.51" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000320123" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09196" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.591" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.225E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23510" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.83737E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0524" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.746E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.503E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="361480" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9372000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0818" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.45601E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.1" /> + <B value="9.192E-09" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="194.01" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.7931" /> + <B value="0.24201" /> + <C value="563.05" /> + <D value="0.22263" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="543.08" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.3424" /> + <B value="-9140.942" /> + <C value="-10.0038" /> + <D value="1.706963E-06" /> + <E value="2" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="563" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.03317E+08" /> + <B value="2.061287" /> + <C value="-3.612692" /> + <D value="3.240107" /> + <E value="-1.125287" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="563" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13649" /> + <B value="1130.7" /> + <C value="-3.374" /> + <D value="-0.0057232" /> + <E value="0.000046587" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="184.54" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118540" /> + <B value="928.1" /> + <C value="-3.4067" /> + <D value="0.053827" /> + <E value="-0.000053611" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="390.81" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63521" /> + <B value="-568.25" /> + <C value="12.587" /> + <D value="0.0001566" /> + <E value="-5.9966E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11374" /> + <B value="-82.42" /> + <C value="-54.273" /> + <D value="35653" /> + <E value="-154650" /> + <Tmin units="K" value="281.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-44.688" /> + <B value="3409.1" /> + <C value="4.8758" /> + <D value="-0.0000057302" /> + <E value="2" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="390.81" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000014735" /> + <B value="0.46162" /> + <C value="554.37" /> + <D value="6760.2" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.019408" /> + <B value="-19.063" /> + <C value="-1.4625" /> + <D value="-0.0014843" /> + <E value="-4.7683E-07" /> + <Tmin units="K" value="184.51" /> + <Tmax units="K" value="390.81" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00022746" /> + <B value="1.1142" /> + <C value="3597.3" /> + <D value="-411420" /> + <Tmin units="K" value="370.7" /> + <Tmax units="K" value="712.94" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.033153" /> + <B value="70.924" /> + <C value="-3.2742" /> + <D value="0.0018256" /> + <E value="-0.0000040925" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="413.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="37141" /> + <B value="136.32" /> + <C value="0.55607" /> + <D value="-0.00080567" /> + <E value="3.2127E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-30.12876" /> + <B value="-11453.99" /> + <C value="-54.40369" /> + <Tmin units="K" value="283" /> + <Tmax units="K" value="563" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.469" /> + <B value="2804" /> + <C value="-108.82" /> + <Tmin units="K" value="338.95" /> + <Tmax units="K" value="503.24" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="12.049" /> + <B value="-0.092422" /> + <C value="0.00010714" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="390.81" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28409" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.110187E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="287.9812" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2538" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="2.3141" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0486" /> +<SpecificGravity name="Specific gravity" units="_" value="0.813869" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5928" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09197" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4543" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.052" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.88" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.29395" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="1.005612" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-4.1355" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.593" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23289.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0919432" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="71-36-3" /> +<Smiles name="SMILES" value="CCCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1106" /> +<CompoundID name="Name" value="2-methyl-1-propanol" /> +<StructureFormula name="Structure" value="(CH3)2CHCH2OH" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="547.78" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4300000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.273" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="381.04" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.46096E-06" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09291" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.59" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.332E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22900" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.47E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05239" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.832E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.549E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="348000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6322000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2052" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.449E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.341" /> + <B value="-0.010401" /> + <Tmin units="K" value="66.06" /> + <Tmax units="K" value="165.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.80194" /> + <B value="0.24515" /> + <C value="547.81" /> + <D value="0.21175" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="547.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="174.0368" /> + <B value="-12288.81" /> + <C value="-22.23928" /> + <D value="0.0000131856" /> + <E value="2" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="547.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.1411E+07" /> + <B value="-0.67703" /> + <C value="2.6884" /> + <D value="-2.3416" /> + <E value="0.75942" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="527.66" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10092" /> + <B value="1083.5" /> + <C value="-3.0549" /> + <D value="-0.01591" /> + <E value="0.00010676" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="171.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="114500" /> + <B value="844.65" /> + <C value="-3.6753" /> + <D value="0.058766" /> + <E value="-0.000062464" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="403.87" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="20857" /> + <B value="-275.26" /> + <C value="12.137" /> + <D value="0.00070478" /> + <E value="-0.0000002462" /> + <Tmin units="K" value="255.37" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1509" /> + <B value="-136.83" /> + <C value="-28.494" /> + <D value="728.11" /> + <E value="-79012" /> + <Tmin units="K" value="301.25" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-107.9662" /> + <B value="6199.736" /> + <C value="14.5721" /> + <D value="-0.000017552" /> + <E value="2" /> + <Tmin units="K" value="210.93" /> + <Tmax units="K" value="544.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.9881E-07" /> + <B value="0.52424" /> + <C value="295.54" /> + <D value="17281" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.27685" /> + <B value="36.722" /> + <C value="-1.0689" /> + <D value="0.00066056" /> + <E value="-0.0000014048" /> + <Tmin units="K" value="165.15" /> + <Tmax units="K" value="488.71" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2189.9" /> + <B value="0.91222" /> + <C value="1.1244E+10" /> + <D value="-5.1003E+11" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010474" /> + <B value="-225.69" /> + <C value="-0.88163" /> + <D value="-0.0069349" /> + <E value="0.0000033337" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="380.81" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-7708" /> + <B value="468.9" /> + <C value="-0.2884" /> + <D value="0.00007231" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-18.41508" /> + <B value="-8850" /> + <C value="-53.1" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.336" /> + <B value="2645.8" /> + <C value="-111.22" /> + <Tmin units="K" value="330.35" /> + <Tmax units="K" value="488.71" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="10.484" /> + <B value="-0.074098" /> + <C value="0.000068531" /> + <Tmin units="K" value="210.93" /> + <Tmax units="K" value="544.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.273" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.152084E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="272.4898" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.75293" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.048" /> +<SpecificGravity name="Specific gravity" units="_" value="0.804234" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.58828" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09235" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4535" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.048" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.88" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.58613" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.592" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23750.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0930277" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-83-1" /> +<Smiles name="SMILES" value="OCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1107" /> +<CompoundID name="Name" value="2-butanol" /> +<StructureFormula name="Structure" value="CH3CH2CH(OH)CH3" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="536.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4179000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.269" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="372.66" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="158.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="158.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.16526E-06" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09235" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.574" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.203E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22620" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05239" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.929E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.696E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="364690" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5971000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2365" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4408E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.976" /> + <B value="-0.011447" /> + <Tmin units="K" value="63.38" /> + <Tmax units="K" value="158.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65041" /> + <B value="0.21558" /> + <C value="536.05" /> + <D value="0.22084" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="516.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="145.55" /> + <B value="-10811" /> + <C value="-17.957" /> + <D value="0.0000094132" /> + <E value="2" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="536.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.123771E+07" /> + <B value="1.779726" /> + <C value="-3.389854" /> + <D value="3.546493" /> + <E value="-1.385264" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="516.32" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10538" /> + <B value="1245.7" /> + <C value="-7.8474" /> + <D value="0.033221" /> + <E value="-0.000052097" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="184.73" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68513" /> + <B value="631.42" /> + <C value="2.7425" /> + <D value="0.03164" /> + <E value="-0.000028572" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="372.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="70319" /> + <B value="-564.51" /> + <C value="12.517" /> + <D value="0.00018661" /> + <E value="-6.3166E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18777" /> + <B value="-172.62" /> + <C value="-36.943" /> + <D value="-5764.3" /> + <E value="4704.5" /> + <Tmin units="K" value="268.1" /> + <Tmax units="K" value="1955" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="19.329" /> + <B value="3026.9" /> + <C value="-6.6532" /> + <D value="0.000029986" /> + <E value="2" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3231E-07" /> + <B value="0.76798" /> + <C value="139.73" /> + <D value="-4888.6" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.031711" /> + <B value="-158.34" /> + <C value="-0.24491" /> + <D value="-0.0057475" /> + <E value="0.000002591" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="398.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000011661" /> + <B value="1.7056" /> + <C value="340.33" /> + <D value="-60553" /> + <Tmin units="K" value="281.21" /> + <Tmax units="K" value="992.7" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013468" /> + <B value="-124.81" /> + <C value="-1.739" /> + <D value="-0.0040653" /> + <E value="6.6383E-07" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="372.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="32094" /> + <B value="237.47" /> + <C value="0.22682" /> + <D value="-0.00042736" /> + <E value="1.7602E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-30.07289" /> + <B value="-11424.69" /> + <C value="-54.73557" /> + <Tmin units="K" value="283" /> + <Tmax units="K" value="536" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.402" /> + <B value="2657.7" /> + <C value="-103.45" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="476.56" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="18.793" /> + <B value="-0.12678" /> + <C value="0.00014902" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28029" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.297213E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="244.9968" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.21667" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0476" /> +<SpecificGravity name="Specific gravity" units="_" value="0.813869" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5792" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09235" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4535" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.048" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.88" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.601957" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.600508" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.94166" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.571133" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22629.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0921178" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-92-2" /> +<Smiles name="SMILES" value="CCC(O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1108" /> +<CompoundID name="Name" value="2-methyl-2-propanol" /> +<StructureFormula name="Structure" value="C(CH3)3OH" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="506.21" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3973000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.275" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="355.49" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="298.97" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="298.97" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5884.28" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09488" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.613" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.067E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21620" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05238" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.124E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.776E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="326300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6703000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.199" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4239E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.269" /> + <B value="-0.0042735" /> + <Tmin units="K" value="119.59" /> + <Tmax units="K" value="298.97" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.40838" /> + <B value="0.17034" /> + <C value="508.88" /> + <D value="0.1974" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="508.87" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="196.8976" /> + <B value="-12439.78" /> + <C value="-26.03107" /> + <D value="0.0000198743" /> + <E value="2" /> + <Tmin units="K" value="252.75" /> + <Tmax units="K" value="506.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.49928E+07" /> + <B value="1.077392" /> + <C value="-0.185452" /> + <D value="-0.822732" /> + <E value="0.535399" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="506.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6950.4" /> + <B value="346.65" /> + <C value="4.7374" /> + <D value="-0.035946" /> + <E value="0.000081348" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="286.13" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-158220" /> + <B value="-166.8" /> + <C value="13.168" /> + <D value="0.0013959" /> + <E value="-0.0000019876" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65560" /> + <B value="-540.88" /> + <C value="12.558" /> + <D value="0.00014695" /> + <E value="-5.2324E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18659" /> + <B value="-157.11" /> + <C value="-31.789" /> + <D value="-4775.1" /> + <E value="5156.6" /> + <Tmin units="K" value="253.1" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-933.24" /> + <B value="39184" /> + <C value="142.25" /> + <D value="-0.0001583" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="451.21" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.5934E-07" /> + <B value="0.64853" /> + <C value="136.6" /> + <D value="9124.5" /> + <Tmin units="K" value="298.97" /> + <Tmax units="K" value="600" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0056947" /> + <B value="358.71" /> + <C value="-5.5774" /> + <D value="0.012913" /> + <E value="-0.000018273" /> + <Tmin units="K" value="298.97" /> + <Tmax units="K" value="404.96" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="4.2365E-07" /> + <B value="1.7929" /> + <C value="-130.93" /> + <D value="17989" /> + <Tmin units="K" value="278.59" /> + <Tmax units="K" value="766.87" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.0025589" /> + <B value="-1098.2" /> + <C value="4.0953" /> + <D value="-0.014096" /> + <E value="-0.0000031561" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="355.57" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="21709" /> + <B value="299.75" /> + <C value="0.12613" /> + <D value="-0.00036251" /> + <E value="1.6188E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.291" /> + <B value="2437.7" /> + <C value="-105.93" /> + <Tmin units="K" value="303.83" /> + <Tmax units="K" value="451.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="17.837" /> + <B value="-0.11457" /> + <C value="0.00012188" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="451.21" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2876" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.110187E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="258.9095" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="1.1555" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0466" /> +<SpecificGravity name="Specific gravity" units="_" value="0.781255" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.61339" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09488" /> +<UniquacR name="UNIQUAC r" units="_" value="3.4528" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.128" /> +<UniquacQP name="UNIQUAC q'" units="_" value="0.88" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.745244" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.484002" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.2932" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.612" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21491.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0948614" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-65-0" /> +<Smiles name="SMILES" value="CC(C)(O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1402" /> +<CompoundID name="Name" value="Diethyl ether" /> +<StructureFormula name="Structure" value="CH3CH2OCH2CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="466.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3640000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.28" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="307.59" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="156.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="156.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.395447" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.123" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10475" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.281" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.177E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0515" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.521E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.221E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="342300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7190000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9084" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.5035E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.584" /> + <B value="-0.010419" /> + <Tmin units="K" value="62.74" /> + <Tmax units="K" value="156.85" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.97479" /> + <B value="0.27114" /> + <C value="466.7" /> + <D value="0.28433" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="466.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="75.39748" /> + <B value="-5436.852" /> + <C value="-8.193869" /> + <D value="7.812562E-06" /> + <E value="2" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="466.74" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.331574E+07" /> + <B value="0.876213" /> + <C value="0.475413" /> + <D value="-1.944676" /> + <E value="1.061631" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="466.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15828" /> + <B value="1425.3" /> + <C value="-4.6851" /> + <D value="-0.021451" /> + <E value="0.00015406" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="156.92" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145290" /> + <B value="-2.8208" /> + <C value="5.9722" /> + <D value="0.017041" /> + <E value="-0.0000078238" /> + <Tmin units="K" value="156.92" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81727" /> + <B value="-660.7" /> + <C value="12.61" /> + <D value="0.00016979" /> + <E value="-7.4028E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15776" /> + <B value="-130.42" /> + <C value="-20.822" /> + <D value="-1690" /> + <E value="2592.4" /> + <Tmin units="K" value="233.35" /> + <Tmax units="K" value="1866.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="10.139" /> + <B value="-61.707" /> + <C value="-3.2168" /> + <D value="-9.5022E-09" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000019481" /> + <B value="0.40997" /> + <C value="495.46" /> + <D value="85.073" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.14221" /> + <B value="30.008" /> + <C value="-1.3139" /> + <D value="0.00048013" /> + <E value="-0.0000026572" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="433.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.0044909" /> + <B value="0.61494" /> + <C value="-3258.3" /> + <D value="85.806" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="600" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0086293" /> + <B value="70.513" /> + <C value="-3.7435" /> + <D value="0.002828" /> + <E value="-0.0000115" /> + <Tmin units="K" value="156.85" /> + <Tmax units="K" value="466.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="38346" /> + <B value="311.73" /> + <C value="-0.15548" /> + <D value="0.00010942" /> + <E value="-5.8035E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.371722" /> + <B value="-2150" /> + <C value="-12.9" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.982" /> + <B value="2524.9" /> + <C value="-40.677" /> + <Tmin units="K" value="283.9" /> + <Tmax units="K" value="417.78" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.7993" /> + <B value="-0.020592" /> + <C value="0.000017313" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2838" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.49E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="362" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.00625" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0376" /> +<SpecificGravity name="Specific gravity" units="_" value="0.713" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28099" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104692" /> +<UniquacR name="UNIQUAC r" units="_" value="3.39" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.02" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.024" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.284607" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15530.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104692" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="60-29-7" /> +<Smiles name="SMILES" value="CCOCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1202" /> +<CompoundID name="Name" value="Diethylene glycol" /> +<StructureFormula name="Structure" value="HOCH2CH2OCH2CH2OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="744.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.312" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.232" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="517.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="262.7" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="262.7" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00319709" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="106.12" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0952681" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.622105" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.739E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="28920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.41E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0607" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.92E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.464E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.84E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="440000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.3481E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="3.1418" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.155E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.607" /> + <B value="-0.0056939" /> + <Tmin units="K" value="105.08" /> + <Tmax units="K" value="262.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.81894" /> + <B value="0.25823" /> + <C value="744.6" /> + <D value="0.23979" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="719.24" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="46.26595" /> + <B value="-10205.15" /> + <C value="-2.102723" /> + <D value="-7.036466E-06" /> + <E value="2" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="744.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.0853E+08" /> + <B value="-0.00876655" /> + <C value="1.770951" /> + <D value="-1.359893" /> + <E value="-0.0210292" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="744.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5791.1" /> + <B value="739.7" /> + <C value="-1.4583" /> + <D value="0.003773" /> + <E value="-0.0000043193" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="262.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="188290" /> + <B value="227.63" /> + <C value="5.7157" /> + <D value="0.020545" /> + <E value="-0.000018798" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="513.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82107" /> + <B value="-687.16" /> + <C value="13.353" /> + <D value="-0.00070647" /> + <E value="2.4155E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.0058126" /> + <B value="205.06" /> + <C value="-277.68" /> + <D value="1325800" /> + <E value="-7165900" /> + <Tmin units="K" value="372.3" /> + <Tmax units="K" value="1564" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-374.29" /> + <B value="18192" /> + <C value="55.132" /> + <D value="-0.000049166" /> + <E value="2" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="595.68" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.4523E-08" /> + <B value="0.8468" /> + <C value="24.322" /> + <D value="7352.9" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.11579" /> + <B value="8.2246" /> + <C value="-1.6466" /> + <D value="0.002673" /> + <E value="-0.0000035412" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="517.95" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="500.16" /> + <B value="1.0276" /> + <C value="7.9617E+09" /> + <D value="-7.5258E+11" /> + <Tmin units="K" value="456.48" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.030468" /> + <B value="-174.37" /> + <C value="-1.1319" /> + <D value="-0.0029512" /> + <E value="4.9272E-07" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="518.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-8099.9" /> + <B value="599.05" /> + <C value="-0.41929" /> + <D value="0.00011046" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-10.44195" /> + <B value="-9962.105" /> + <C value="-59.06982" /> + <Tmin units="K" value="278" /> + <Tmax units="K" value="744" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.901" /> + <B value="3422.4" /> + <C value="-153.31" /> + <Tmin units="K" value="447.33" /> + <Tmax units="K" value="668.51" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="9.862" /> + <B value="-0.057143" /> + <C value="0.000042368" /> + <Tmin units="K" value="262.7" /> + <Tmax units="K" value="595.68" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3889" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.306526E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="252.6928" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="105.03" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-8.3213" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0583" /> +<SpecificGravity name="Specific gravity" units="_" value="1.12142" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.2005" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0952681" /> +<UniquacR name="UNIQUAC r" units="_" value="4.9415" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.8" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="13.224" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.621104" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="27775.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0952681" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="3" /> + <group id="15" value="2" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="3" /> + <group id="14" value="2" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="3" /> + <group id="15" value="2" /> + <group id="21" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="3" /> + <group id="15" value="2" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="3" /> + <group id="14" value="2" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-46-6" /> +<Smiles name="SMILES" value="OCCOCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1710" /> +<CompoundID name="Name" value="Diethylamine" /> +<StructureFormula name="Structure" value="C2H5NHC2H5" /> +<Family name="Family" value="35" /> +<CriticalTemperature name="Critical temperature" units="K" value="496.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3710000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.301" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.27" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="328.6" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="223.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="223.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="374.108" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="73.138" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10424" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.303856" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.172E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16610" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05588" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.93E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.142E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.308E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="352200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.14E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.94091" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.8003E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.411" /> + <B value="-0.0066259" /> + <Tmin units="K" value="89.34" /> + <Tmax units="K" value="223.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.73036" /> + <B value="0.23814" /> + <C value="496.66" /> + <D value="0.24991" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="496.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="64.68388" /> + <B value="-5484.939" /> + <C value="-6.37255" /> + <D value="4.185124E-06" /> + <E value="2" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="496.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.911798E+07" /> + <B value="0.292165" /> + <C value="-0.28266" /> + <D value="0.355094" /> + <E value="0.0257197" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="482.22" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4978.9" /> + <B value="695.29" /> + <C value="-1.524" /> + <D value="0.0044408" /> + <E value="-0.0000057807" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="223.35" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="107090" /> + <B value="694.46" /> + <C value="2.8508" /> + <D value="0.027204" /> + <E value="-0.000024864" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="368.3" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85298" /> + <B value="-793.64" /> + <C value="13.085" /> + <D value="-0.00026826" /> + <E value="6.6572E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16812" /> + <B value="-207.88" /> + <C value="-22.248" /> + <D value="-1109.7" /> + <E value="896.13" /> + <Tmin units="K" value="248.3" /> + <Tmax units="K" value="1986.4" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-21.138" /> + <B value="1492" /> + <C value="1.4401" /> + <D value="-0.0000012994" /> + <E value="2" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="329.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.3797E-07" /> + <B value="0.60244" /> + <C value="253.34" /> + <D value="-614.36" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.066644" /> + <B value="-97.786" /> + <C value="-0.73312" /> + <D value="-0.0054502" /> + <E value="-7.5663E-08" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="453.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000016939" /> + <B value="1.2488" /> + <C value="-114.17" /> + <D value="77881" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.045239" /> + <B value="-2.3813" /> + <C value="-2.2833" /> + <D value="-0.0012617" /> + <E value="-7.5666E-07" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="482.22" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="25176" /> + <B value="269.16" /> + <C value="0.23513" /> + <D value="-0.00045738" /> + <E value="1.9123E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-0.95" /> + <B value="-1000" /> + <C value="-75" /> + <Tmin units="K" value="243" /> + <Tmax units="K" value="496" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.038" /> + <B value="2654.5" /> + <C value="-49.762" /> + <Tmin units="K" value="297.97" /> + <Tmax units="K" value="443.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0998" /> + <B value="-0.048496" /> + <C value="0.000059737" /> + <Tmin units="K" value="223.35" /> + <Tmax units="K" value="329.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.29183" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.018163E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="290.9575" /> +<RacketParameter name="Rackett parameter" units="_" value="0.27" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="93.55" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0392" /> +<SpecificGravity name="Specific gravity" units="_" value="0.707" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3045" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104234" /> +<UniquacR name="UNIQUAC r" units="_" value="3.68" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.17" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.303733" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16543.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104234" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="33" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="30" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="33" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="32" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-89-7" /> +<Smiles name="SMILES" value="CCNCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1889" /> +<CompoundID name="Name" value="Furfural" /> +<StructureFormula name="Structure" value="(OC4H3)CHO" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="670.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5660000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.252" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="434.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="236.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="236.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.54565" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="96.0841" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0832248" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.367784" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.35E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23610" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.2E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04812" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.25E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.51E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.028E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="333300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.44E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4331" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.2564E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.038" /> + <B value="-0.0073899" /> + <Tmin units="K" value="94.66" /> + <Tmax units="K" value="236.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0614" /> + <B value="0.26706" /> + <C value="670.15" /> + <D value="0.30028" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="647.33" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="25.656" /> + <B value="-5514" /> + <C value="-0.19573" /> + <D value="-0.0000013402" /> + <E value="2" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="670.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3009E+07" /> + <B value="0.4784" /> + <C value="0.066802" /> + <D value="-0.59102" /> + <E value="0.42453" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="647.33" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6836.7" /> + <B value="503.49" /> + <C value="-0.0034192" /> + <D value="-0.0033694" /> + <E value="0.0000088513" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="236.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122630" /> + <B value="404.51" /> + <C value="3.0587" /> + <D value="0.029945" /> + <E value="-0.000031496" /> + <Tmin units="K" value="246.56" /> + <Tmax units="K" value="471.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="45855" /> + <B value="-497.61" /> + <C value="12.549" /> + <D value="-0.000033724" /> + <E value="-2.8785E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15692" /> + <B value="-204.6" /> + <C value="-63.981" /> + <D value="-111350" /> + <E value="220560" /> + <Tmin units="K" value="335.07" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="2.6487" /> + <B value="910.16" /> + <C value="-2.1754" /> + <D value="0.0000028413" /> + <E value="2" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="536.12" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.1928E-08" /> + <B value="0.91224" /> + <C value="70.285" /> + <D value="-5476.4" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.13228" /> + <B value="19058" /> + <C value="-182.25" /> + <D value="0.56426" /> + <E value="-0.00059782" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="466.63" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00022183" /> + <B value="0.91119" /> + <C value="617.18" /> + <D value="55137" /> + <Tmin units="K" value="434.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.023307" /> + <B value="51.068" /> + <C value="-2.7476" /> + <D value="0.00047578" /> + <E value="-0.000003172" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="647.33" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="4779.126" /> + <B value="385.556" /> + <C value="-0.233346" /> + <D value="0.0000499707" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="4" /> + <B value="-10000" /> + <C value="-50" /> + <Tmin units="K" value="293" /> + <Tmax units="K" value="670" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.467" /> + <B value="4392.1" /> + <C value="-32.683" /> + <Tmin units="K" value="405.3" /> + <Tmax units="K" value="601.7" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.70056" /> + <B value="-0.032345" /> + <C value="0.000028487" /> + <Tmin units="K" value="236.65" /> + <Tmax units="K" value="536.12" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.255652" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.046311E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="324.1523" /> +<RacketParameter name="Rackett parameter" units="_" value="0.258287" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="100.96" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.25422" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0384" /> +<SpecificGravity name="Specific gravity" units="_" value="1.15394" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.383" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.08323" /> +<UniquacR name="UNIQUAC r" units="_" value="3.168" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.484" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.484" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.5842" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.383" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23643.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0831649" /> +<UnifacVLE name="UNIFAC" > + <group id="62" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="22" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="48" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="62" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="62" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="61" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="98-01-1" /> +<Smiles name="SMILES" value="O1C=CC=C1(C=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1791" /> +<CompoundID name="Name" value="Pyridine" /> +<StructureFormula name="Structure" value="-CHCHCHCHCHN-" /> +<Family name="Family" value="36" /> +<CriticalTemperature name="Critical temperature" units="K" value="620" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5670000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.254" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="388.37" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="231.53" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="231.51" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="20.5354" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="79.101" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08088" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.242" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.938E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21570" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.31E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0455" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.65E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.4037E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.9049E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="282780" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8280000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.87684" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.6721E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.748" /> + <B value="-0.0080994" /> + <Tmin units="K" value="92.6" /> + <Tmax units="K" value="231.51" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.67102" /> + <B value="0.2057" /> + <C value="620" /> + <D value="0.26001" /> + <Tmin units="K" value="231.51" /> + <Tmax units="K" value="619.95" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.05373" /> + <B value="-7269.578" /> + <C value="-8.810082" /> + <D value="4.816564E-06" /> + <E value="2" /> + <Tmin units="K" value="231.51" /> + <Tmax units="K" value="619.95" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.4421E+07" /> + <B value="2.7457" /> + <C value="-5.3078" /> + <D value="4.8654" /> + <E value="-1.7952" /> + <Tmin units="K" value="231.48" /> + <Tmax units="K" value="619.95" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11015" /> + <B value="1416.6" /> + <C value="-12.963" /> + <D value="0.059131" /> + <E value="-0.000091912" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="231.51" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101830" /> + <B value="209.77" /> + <C value="5.3544" /> + <D value="0.019802" /> + <E value="-0.000018129" /> + <Tmin units="K" value="231.49" /> + <Tmax units="K" value="388.41" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="36223" /> + <B value="-620.9" /> + <C value="12.812" /> + <D value="-0.00029215" /> + <E value="7.7524E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12072" /> + <B value="-161.9" /> + <C value="-37.161" /> + <D value="-139.47" /> + <E value="-4487.4" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1860" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-82.798" /> + <B value="4102.8" /> + <C value="11.028" /> + <D value="-0.0000093419" /> + <E value="2" /> + <Tmin units="K" value="231.53" /> + <Tmax units="K" value="495.96" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.339E-08" /> + <B value="0.90066" /> + <C value="85.55" /> + <D value="-5060.2" /> + <Tmin units="K" value="231.51" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.018788" /> + <B value="-54.761" /> + <C value="-1.2916" /> + <D value="-0.00062226" /> + <E value="-0.0000029942" /> + <Tmin units="K" value="231.51" /> + <Tmax units="K" value="563.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-7052.4" /> + <B value="0.17223" /> + <C value="-5.768E+07" /> + <D value="-1.624E+11" /> + <Tmin units="K" value="366.2" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011563" /> + <B value="125.96" /> + <C value="-3.6937" /> + <D value="0.0030162" /> + <E value="-0.0000074304" /> + <Tmin units="K" value="231.51" /> + <Tmax units="K" value="619.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-29142" /> + <B value="410.64" /> + <C value="-0.14517" /> + <D value="-0.00013262" /> + <E value="9.121E-08" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.907" /> + <B value="-6630" /> + <C value="-39.78" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.746" /> + <B value="2867.3" /> + <C value="-77.074" /> + <Tmin units="K" value="372.6" /> + <Tmax units="K" value="555.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.2319" /> + <B value="-0.040488" /> + <C value="0.000043237" /> + <Tmin units="K" value="231.53" /> + <Tmax units="K" value="495.96" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.241529" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.763807E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="348.9357" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269325" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="77.29" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.32187" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0357" /> +<SpecificGravity name="Specific gravity" units="_" value="0.98877" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.238898" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0808341" /> +<UniquacR name="UNIQUAC r" units="_" value="3" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.16" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.84706" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.238898" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21804.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0808341" /> +<UnifacVLE name="UNIFAC" > + <group id="38" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="50" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="47" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="38" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="38" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="196" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-86-1" /> +<Smiles name="SMILES" value="n1ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="309" /> +<CompoundID name="Name" value="Isoprene" /> +<StructureFormula name="Structure" value="CH2C(CH3)CHCH2" /> +<Family name="Family" value="14" /> +<CriticalTemperature name="Critical temperature" units="K" value="484" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3850030" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.276" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="307.205" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="127.27" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="127.27" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00247682" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="68.117" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.100775" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.158323" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.213E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15330" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.3391E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05103" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.53E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="7.57304E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.45896E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="315641" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4924570" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.58571" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.98424E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.48" /> + <B value="-0.013452" /> + <Tmin units="K" value="50.91" /> + <Tmax units="K" value="127.27" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.95762" /> + <B value="0.265" /> + <C value="484" /> + <D value="0.28587" /> + <Tmin units="K" value="127.27" /> + <Tmax units="K" value="465.22" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.64382" /> + <B value="-4808.579" /> + <C value="-5.723014" /> + <D value="3.325462E-06" /> + <E value="2" /> + <Tmin units="K" value="127.27" /> + <Tmax units="K" value="484" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.7482E+07" /> + <B value="1.7472" /> + <C value="-3.7153" /> + <D value="4.0508" /> + <E value="-1.6134" /> + <Tmin units="K" value="127.27" /> + <Tmax units="K" value="465.22" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16398" /> + <B value="1662.9" /> + <C value="-14.306" /> + <D value="0.058927" /> + <E value="-0.000016497" /> + <Tmin units="K" value="20.39" /> + <Tmax units="K" value="115.35" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="111430" /> + <B value="579.88" /> + <C value="0.11179" /> + <D value="0.042713" /> + <E value="-0.000046991" /> + <Tmin units="K" value="130.32" /> + <Tmax units="K" value="307.2" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="46067" /> + <B value="-400.72" /> + <C value="12.189" /> + <D value="0.00043981" /> + <E value="-1.4681E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16606" /> + <B value="-184.38" /> + <C value="-17.394" /> + <D value="5931.3" /> + <E value="-15000" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.3004" /> + <B value="457.06" /> + <C value="-0.22583" /> + <D value="-0.0000048674" /> + <E value="2" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="307.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.2484E-07" /> + <B value="0.58768" /> + <C value="291.05" /> + <D value="-6176.5" /> + <Tmin units="K" value="307.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0093138" /> + <B value="-47.475" /> + <C value="-0.82654" /> + <D value="-0.0037828" /> + <E value="8.2245E-07" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="307.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0010775" /> + <B value="0.73105" /> + <C value="657.17" /> + <D value="112780" /> + <Tmin units="K" value="307.21" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011474" /> + <B value="19.002" /> + <C value="-3.0114" /> + <D value="-0.00040883" /> + <E value="-0.000005756" /> + <Tmin units="K" value="127.27" /> + <Tmax units="K" value="465.22" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5017.2" /> + <B value="394.61" /> + <C value="-0.22753" /> + <D value="0.000050803" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.515" /> + <B value="2346.3" /> + <C value="-46.175" /> + <Tmin units="K" value="293.36" /> + <Tmax units="K" value="427.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.485" /> + <B value="-0.018048" /> + <C value="0.000015516" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="307.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2691" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.006525E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.5367" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="97.98" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.99129" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0361" /> +<SpecificGravity name="Specific gravity" units="_" value="0.684846" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.17" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.100775" /> +<UniquacR name="UNIQUAC r" units="_" value="3.36" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.01" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.023298" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.31457" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1642" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15333.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.100775" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="7" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="7" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="7" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="7" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-79-5" /> +<Smiles name="SMILES" value="C=C(C)C=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="104" /> +<CompoundID name="Name" value="Cyclopentane" /> +<StructureFormula name="Structure" value="-(CH2)5-" /> +<Family name="Family" value="5" /> +<CriticalTemperature name="Critical temperature" units="K" value="511.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4508000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.26" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="322.38" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="179.311" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="179.28" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="9.07217" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09473" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.194" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.85E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16550" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04969" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.703E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.885E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="292900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="608800" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.77594" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0709E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.24" /> + <B value="-0.010626" /> + <Tmin units="K" value="71.71" /> + <Tmax units="K" value="179.28" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.92461" /> + <B value="0.26305" /> + <C value="511.77" /> + <D value="0.22002" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="511.76" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-74.77148" /> + <B value="-401.0576" /> + <C value="15.6271" /> + <D value="-0.0000260872" /> + <E value="2" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="511.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.513618E+07" /> + <B value="1.248318" /> + <C value="-2.311302" /> + <D value="2.401073" /> + <E value="-0.943348" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="494.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-39074" /> + <B value="2770.3" /> + <C value="-35.305" /> + <D value="0.22637" /> + <E value="-0.000515" /> + <Tmin units="K" value="26.16" /> + <Tmax units="K" value="163.83" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84725" /> + <B value="368.5" /> + <C value="3.0559" /> + <D value="0.030633" /> + <E value="-0.000031124" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="322.4" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39785" /> + <B value="-704.2" /> + <C value="13.082" /> + <D value="-0.00014913" /> + <E value="2.4491E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14457" /> + <B value="-136.77" /> + <C value="-19.525" /> + <D value="1064.5" /> + <E value="-3861.2" /> + <Tmin units="K" value="255.8" /> + <Tmax units="K" value="1790.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-5.1843" /> + <B value="670.87" /> + <C value="-0.84082" /> + <D value="-7.0656E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="325" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.1433E-07" /> + <B value="0.68815" /> + <C value="135.42" /> + <D value="-1597.6" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10961" /> + <B value="-598.59" /> + <C value="3.5098" /> + <D value="-0.016258" /> + <E value="-0.0000091635" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="322.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000098408" /> + <B value="1.4611" /> + <C value="639.53" /> + <D value="7396.1" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0069318" /> + <B value="73.276" /> + <C value="-3.5449" /> + <D value="0.0024935" /> + <E value="-0.000011185" /> + <Tmin units="K" value="179.28" /> + <Tmax units="K" value="494.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="41730" /> + <B value="-164.08" /> + <C value="1.4897" /> + <D value="-0.0018039" /> + <E value="6.8303E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.116" /> + <B value="2809.4" /> + <C value="-29.479" /> + <Tmin units="K" value="310.22" /> + <Tmax units="K" value="459.21" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.2213" /> + <B value="-0.033291" /> + <C value="0.000037759" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="325" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.26001" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.582283E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="324.4265" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2687" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.036" /> +<SpecificGravity name="Specific gravity" units="_" value="0.748874" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.19686" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0935089" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.47" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003383" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2051" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16589.01" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0947" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="5" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="5" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="13" value="5" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="5" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="5" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="5" /> + </ModifiedUnifac> +<CAS name="CAS number" value="287-92-3" /> +<Smiles name="SMILES" value="C1CCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="212" /> +<CompoundID name="Name" value="2-methyl-1-butene" /> +<StructureFormula name="Structure" value="CH2C(CH3)CH2CH3" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="465" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3447000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.292" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="304.305" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="135.578" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="135.578" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0205382" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.1329" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10872" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.234056" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.287E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14700" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05452" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.06E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.53E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.668E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="339500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7910700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.83569" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1159E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.346" /> + <B value="-0.01138" /> + <Tmin units="K" value="54.23" /> + <Tmax units="K" value="135.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.91622" /> + <B value="0.26752" /> + <C value="465" /> + <D value="0.28165" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="465" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="77.29304" /> + <B value="-5304.146" /> + <C value="-8.607604" /> + <D value="9.513458E-06" /> + <E value="2" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="465" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.6374E+07" /> + <B value="1.4214" /> + <C value="-2.5789" /> + <D value="2.5516" /> + <E value="-0.95454" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="465" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17830" /> + <B value="1684.7" /> + <C value="-14.234" /> + <D value="0.073506" /> + <E value="-0.00014133" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="135.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121560" /> + <B value="527.31" /> + <C value="1.2291" /> + <D value="0.036295" /> + <E value="-0.000037525" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="304.31" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81218" /> + <B value="-803.24" /> + <C value="13.077" /> + <D value="-0.00034159" /> + <E value="9.7536E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16678" /> + <B value="-164.7" /> + <C value="-17.388" /> + <D value="-73.693" /> + <E value="-374.88" /> + <Tmin units="K" value="232.5" /> + <Tmax units="K" value="1860" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.065" /> + <B value="690.04" /> + <C value="-0.13044" /> + <D value="0.0000004745" /> + <E value="2" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="304.3" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0873E-07" /> + <B value="0.55006" /> + <C value="197.77" /> + <D value="-68.455" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.024046" /> + <B value="2.4654" /> + <C value="-1.5931" /> + <D value="-0.00074325" /> + <E value="-0.0000024745" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="304.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018088" /> + <B value="0.94101" /> + <C value="77.857" /> + <D value="153680" /> + <Tmin units="K" value="304.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0087828" /> + <B value="42.635" /> + <C value="-3.4174" /> + <D value="0.001427" /> + <E value="-0.0000096911" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="465" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-289.0224" /> + <B value="434.7176" /> + <C value="-0.232806" /> + <D value="0.0000469361" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.951" /> + <B value="2552.6" /> + <C value="-33.481" /> + <Tmin units="K" value="280.07" /> + <Tmax units="K" value="412.99" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.24348" /> + <B value="-0.050824" /> + <C value="0.000078622" /> + <Tmin units="K" value="135.58" /> + <Tmax units="K" value="304.3" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2887" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.233585E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="237.8319" /> +<RacketParameter name="Rackett parameter" units="_" value="0.270022" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.06763" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0387" /> +<SpecificGravity name="Specific gravity" units="_" value="0.65438" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23544" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10868" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5939" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.224" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.00351" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.08406" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.228663" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14695.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10868" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="7" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="7" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="7" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="7" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="563-46-2" /> +<Smiles name="SMILES" value="C=C(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="213" /> +<CompoundID name="Name" value="3-methyl-1-butene" /> +<StructureFormula name="Structure" value="CH2CHCH(CH3)CH3" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="452.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3550000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3049" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.288" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="293.21" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="104.66" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="104.66" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000144678" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.11277" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.211" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.272E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13780" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05453" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.76E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.605E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="333900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5359700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.82876" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1253E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.464" /> + <B value="-0.015739" /> + <Tmin units="K" value="41.86" /> + <Tmax units="K" value="104.66" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.85968" /> + <B value="0.26229" /> + <C value="452.7" /> + <D value="0.27579" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="434.38" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.66163" /> + <B value="-4956.256" /> + <C value="-8.290047" /> + <D value="0.0000100425" /> + <E value="2" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="452.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.9174E+07" /> + <B value="0.58094" /> + <C value="0.12579" /> + <D value="-0.78785" /> + <E value="0.49354" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="434.38" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-31134" /> + <B value="2580.1" /> + <C value="-35.586" /> + <D value="0.27843" /> + <E value="-0.00080931" /> + <Tmin units="K" value="29.5" /> + <Tmax units="K" value="104.71" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94996" /> + <B value="92.422" /> + <C value="8.4061" /> + <D value="0.009093" /> + <E value="-0.0000045826" /> + <Tmin units="K" value="103.08" /> + <Tmax units="K" value="300" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82557" /> + <B value="-671.08" /> + <C value="12.784" /> + <D value="-0.00012458" /> + <E value="4.234E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17117" /> + <B value="-168.7" /> + <C value="-14.362" /> + <D value="-474.16" /> + <E value="518.37" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="1841" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.214" /> + <B value="821.55" /> + <C value="-0.010133" /> + <D value="9.4673E-08" /> + <E value="2" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="362.16" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000016555" /> + <B value="0.42535" /> + <C value="455.3" /> + <D value="876.91" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.017622" /> + <B value="5.9209" /> + <C value="-1.694" /> + <D value="-0.00045405" /> + <E value="-0.0000033564" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="293.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00014816" /> + <B value="0.97375" /> + <C value="75.281" /> + <D value="116540" /> + <Tmin units="K" value="293.21" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01585" /> + <B value="5.8469" /> + <C value="-2.8491" /> + <D value="-0.0010934" /> + <E value="-0.0000040903" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="434.38" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="17527" /> + <B value="348.48" /> + <C value="-0.034588" /> + <D value="-0.00016105" /> + <E value="7.932E-08" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.734" /> + <B value="2400.8" /> + <C value="-32.491" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="397.75" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.3377" /> + <B value="-0.058937" /> + <C value="0.000086079" /> + <Tmin units="K" value="104.66" /> + <Tmax units="K" value="362.16" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.29398" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.593622E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="334.6082" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272045" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0389" /> +<SpecificGravity name="Specific gravity" units="_" value="0.63127" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2266" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.111819" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5945" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.1" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.011281" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2285" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14010.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.111819" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="563-45-1" /> +<Smiles name="SMILES" value="C=CC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="214" /> +<CompoundID name="Name" value="2-methyl-2-butene" /> +<StructureFormula name="Structure" value="CH3CHC(CH3)CH3" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="470" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.292" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.288" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="311.7" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="139.39" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="139.39" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.01937" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10757" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.339" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.281E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.13E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05449" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.05E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.18E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.045E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="338600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7597700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91429" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1088E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.146" /> + <B value="-0.010308" /> + <Tmin units="K" value="55.76" /> + <Tmax units="K" value="139.39" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.93623" /> + <B value="0.2731" /> + <C value="470" /> + <D value="0.25849" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="470" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.2327" /> + <B value="-5590.502" /> + <C value="-9.366663" /> + <D value="0.0000104545" /> + <E value="2" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="470" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.3456E+07" /> + <B value="0.64226" /> + <C value="-0.070051" /> + <D value="-0.5395" /> + <E value="0.35656" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="470" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16158" /> + <B value="1388.9" /> + <C value="-5.5663" /> + <D value="0.0010355" /> + <E value="0.000064486" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="139.4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="127040" /> + <B value="1071.7" /> + <C value="-7.883" /> + <D value="0.075072" /> + <E value="-0.000089164" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="311.71" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75343" /> + <B value="-774.17" /> + <C value="12.975" /> + <D value="-0.00022009" /> + <E value="6.0763E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15944" /> + <B value="-148.27" /> + <C value="-25.542" /> + <D value="2329.9" /> + <E value="-6400.9" /> + <Tmin units="K" value="235" /> + <Tmax units="K" value="1880" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.234" /> + <B value="703.42" /> + <C value="0.094871" /> + <D value="-0.0000017625" /> + <E value="2" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="311.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.6256E-07" /> + <B value="0.47637" /> + <C value="263.56" /> + <D value="-2475.7" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.050847" /> + <B value="3.0532" /> + <C value="-1.4724" /> + <D value="-0.00063704" /> + <E value="-0.0000020121" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="311.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00020806" /> + <B value="0.92265" /> + <C value="107.34" /> + <D value="175680" /> + <Tmin units="K" value="311.71" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01137" /> + <B value="35.757" /> + <C value="-3.2605" /> + <D value="0.00094463" /> + <E value="-0.0000079469" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="470" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="10310" /> + <B value="326.78" /> + <C value="0.022449" /> + <D value="-0.00020786" /> + <E value="9.3122E-08" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.057" /> + <B value="2659.5" /> + <C value="-32.673" /> + <Tmin units="K" value="282.62" /> + <Tmax units="K" value="417.8" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.6872" /> + <B value="-0.046426" /> + <C value="0.000068039" /> + <Tmin units="K" value="139.39" /> + <Tmax units="K" value="311.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2883" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.513596E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="347.3953" /> +<RacketParameter name="Rackett parameter" units="_" value="0.260813" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.00916" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0386" /> +<SpecificGravity name="Specific gravity" units="_" value="0.666109" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28518" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.106707" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5919" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.22" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004255" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.46734" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.27667" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15247.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106707" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="8" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="7" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="8" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="8" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="8" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="513-35-9" /> +<Smiles name="SMILES" value="CC(C)=CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="209" /> +<CompoundID name="Name" value="1-pentene" /> +<StructureFormula name="Structure" value="CH2CH(CH2)2CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="464.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3560000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2984" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="303.11" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="108.016" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="108.016" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000037" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1104" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.237" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.231E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14410" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05454" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.76E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.162E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.837E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="346200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5937400" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85507" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.13037E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.614" /> + <B value="-0.014969" /> + <Tmin units="K" value="43.21" /> + <Tmax units="K" value="108.02" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.44335" /> + <B value="0.18566" /> + <C value="473.43" /> + <D value="0.23587" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="473.42" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="39.52954" /> + <B value="-3893.399" /> + <C value="-2.686504" /> + <D value="1.952359E-06" /> + <E value="2" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="465.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.077277E+07" /> + <B value="-0.570706" /> + <C value="2.243398" /> + <D value="-2.258065" /> + <E value="0.928488" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="464.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9888.9" /> + <B value="900.04" /> + <C value="11.178" /> + <D value="-0.22603" /> + <E value="0.0010726" /> + <Tmin units="K" value="11" /> + <Tmax units="K" value="108.02" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92753" /> + <B value="117.21" /> + <C value="8.6537" /> + <D value="0.007447" /> + <E value="-0.0000026759" /> + <Tmin units="K" value="107.9" /> + <Tmax units="K" value="372" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66520" /> + <B value="-609.44" /> + <C value="12.683" /> + <D value="0.000062395" /> + <E value="-2.5354E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20469" /> + <B value="-223.9" /> + <C value="-8.6984" /> + <D value="-4100.9" /> + <E value="7778.7" /> + <Tmin units="K" value="228" /> + <Tmax units="K" value="1858.96" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.79591" /> + <B value="682.8004" /> + <C value="0.00564316" /> + <D value="-9.176806E-07" /> + <E value="2" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="303.22" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000017549" /> + <B value="0.42295" /> + <C value="561.21" /> + <D value="-17046" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.010825" /> + <B value="-30.065" /> + <C value="-1.1172" /> + <D value="-0.0023327" /> + <E value="-0.0000015541" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="423.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000026412" /> + <B value="1.549" /> + <C value="-2.5891" /> + <D value="24389" /> + <Tmin units="K" value="303.22" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011552" /> + <B value="7.0878" /> + <C value="-2.8382" /> + <D value="-0.0011232" /> + <E value="-0.0000052785" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="464.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="42229" /> + <B value="99.1" /> + <C value="0.65169" /> + <D value="-0.00091143" /> + <E value="3.6426E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.56045" /> + <B value="-1050" /> + <C value="-6.3" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.064" /> + <B value="2629.6" /> + <C value="-27.471" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="413.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.34306" /> + <B value="-0.057696" /> + <C value="0.000095563" /> + <Tmin units="K" value="108.02" /> + <Tmax units="K" value="303.22" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2951" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.870098E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="290.9223" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2944" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.01383" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0391" /> +<SpecificGravity name="Specific gravity" units="_" value="0.638723" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2824" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.110474" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5953" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.104" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.00367" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.37379" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2198" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14420.78" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1104" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-67-1" /> +<Smiles name="SMILES" value="C=CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="210" /> +<CompoundID name="Name" value="Cis-2-pentene" /> +<StructureFormula name="Structure" value="CH3CHCHCH2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="475" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3690000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3021" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="310.07" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="121.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="121.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000554" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10785" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.253" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.33E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.008E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05451" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.63E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.37E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="346300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7112000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.84852" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.123E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.871" /> + <B value="-0.013598" /> + <Tmin units="K" value="48.7" /> + <Tmax units="K" value="121.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.90921" /> + <B value="0.26313" /> + <C value="475" /> + <D value="0.30422" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="475" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.54937" /> + <B value="-5782.462" /> + <C value="-10.18969" /> + <D value="0.00001126" /> + <E value="2" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="475" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.808893E+07" /> + <B value="0.541071" /> + <C value="-0.876512" /> + <D value="1.300916" /> + <E value="-0.612383" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="475" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13230" /> + <B value="1127" /> + <C value="1.3684" /> + <D value="-0.072985" /> + <E value="0.00034019" /> + <Tmin units="K" value="13.51" /> + <Tmax units="K" value="121.78" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="132080" /> + <B value="-10569" /> + <C value="112.64" /> + <D value="-0.34846" /> + <E value="0.00041161" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="310.08" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68358" /> + <B value="-741.07" /> + <C value="12.923" /> + <D value="-0.00013529" /> + <E value="3.1324E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17521" /> + <B value="-182.66" /> + <C value="-16.753" /> + <D value="-994" /> + <E value="1468.3" /> + <Tmin units="K" value="238" /> + <Tmax units="K" value="1904" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.01" /> + <B value="644.41" /> + <C value="-0.11124" /> + <D value="1.3682E-07" /> + <E value="2" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="310.08" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.0321E-08" /> + <B value="0.83123" /> + <C value="33.115" /> + <D value="-394.35" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.06994" /> + <B value="-6.3331" /> + <C value="-1.1883" /> + <D value="-0.0013351" /> + <E value="-7.8623E-07" /> + <Tmin units="K" value="120" /> + <Tmax units="K" value="310.08" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00017973" /> + <B value="0.95148" /> + <C value="124.65" /> + <D value="170420" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010506" /> + <B value="20.208" /> + <C value="-3.0727" /> + <D value="0.0001059" /> + <E value="-0.0000070674" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="475" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="24120" /> + <B value="264.28" /> + <C value="0.15315" /> + <D value="-0.00032867" /> + <E value="1.3378E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.878" /> + <B value="2544.1" /> + <C value="-38.058" /> + <Tmin units="K" value="285.51" /> + <Tmax units="K" value="419.22" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.36839" /> + <B value="-0.050845" /> + <C value="0.000079655" /> + <Tmin units="K" value="121.75" /> + <Tmax units="K" value="310.08" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.28749" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.946116E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="289.5959" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.02929" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.039" /> +<SpecificGravity name="Specific gravity" units="_" value="0.659575" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.24255" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10792" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5933" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.103" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.00233" /> 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</ModifiedUnifac> +<CAS name="CAS number" value="627-20-3" /> +<Smiles name="SMILES" value="C/C=C\CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="211" /> +<CompoundID name="Name" value="Trans-2-pentene" /> +<StructureFormula name="Structure" value="CH3CHCHCH2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="474.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3660000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.293" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="309.49" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="132.89" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="132.89" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00574" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="70.1329" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1091" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.248372" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.28E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14970" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05451" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.75E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.11E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.98E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="343100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8351700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.84315" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.119E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.26" /> + <B value="-0.011808" /> + <Tmin units="K" value="53.16" /> + <Tmax units="K" value="132.89" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.9122" /> + <B value="0.26869" /> + <C value="474.2" /> + <D value="0.28253" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="474.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="77.717" /> + <B value="-5422.6" /> + <C value="-8.6403" /> + <D value="0.0000092035" /> + <E value="2" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="474.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.3712E+07" /> + <B value="0.84137" /> + <C value="-0.81266" /> + <D value="0.47134" /> + <E value="-0.094225" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="474.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12202" /> + <B value="1040.4" /> + <C value="1.6545" /> + <D value="-0.062663" /> + <E value="0.00025784" /> + <Tmin units="K" value="12.77" /> + <Tmax units="K" value="132.93" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="117170" /> + <B value="204.39" /> + <C value="5.1039" /> + <D value="0.022516" /> + <E value="-0.00002152" /> + <Tmin units="K" value="132.93" /> + <Tmax units="K" value="310" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79715" /> + <B value="-780.23" /> + <C value="12.979" /> + <D value="-0.00024552" /> + <E value="0.0000000696" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17394" /> + <B value="-181.62" /> + <C value="-16.872" /> + <D value="-647.46" /> + <E value="513.41" /> + <Tmin units="K" value="203" /> + <Tmax units="K" value="1900" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.52" /> + <B value="657.15" /> + <C value="-0.02693" /> + <D value="1.6882E-07" /> + <E value="2" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="309.49" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2614E-07" /> + <B value="0.75299" /> + <C value="74.21" /> + <D value="1685.7" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.074338" /> + <B value="-10.004" /> + <C value="-1.1218" /> + <D value="-0.0016085" /> + <E value="-2.2796E-07" /> + <Tmin units="K" value="130" /> + <Tmax units="K" value="309.49" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000026669" /> + <B value="1.1894" /> + <C value="-123.11" /> + <D value="111540" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0093368" /> + <B value="32.021" /> + <C value="-3.2884" /> + <D value="0.0008863" /> + <E value="-0.0000084191" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="474.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="2246.808" /> + <B value="415.4754" /> + <C value="-0.211798" /> + <D value="0.0000400409" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.965" /> + <B value="2590.5" /> + <C value="-35.057" /> + <Tmin units="K" value="284.95" /> + <Tmax units="K" value="420.31" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.78372" /> + <B value="-0.047294" /> + <C value="0.000072515" /> + <Tmin units="K" value="132.89" /> + <Tmax units="K" value="309.49" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.29289" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.911778E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="285.3139" /> +<RacketParameter name="Rackett parameter" units="_" value="0.268765" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="102.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.02405" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0392" /> +<SpecificGravity name="Specific gravity" units="_" value="0.652263" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23984" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.109083" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5933" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.103" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001574" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.09675" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.209" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14420.78" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.109" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="646-04-8" /> +<Smiles name="SMILES" value="C/C=C/CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1053" /> +<CompoundID name="Name" value="3-pentanone" /> +<StructureFormula name="Structure" value="CH3CH2COCH2CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="561.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3730000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.336" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="375.14" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="234.18" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="234.18" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="73.4224" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10641" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.342" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.583E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18410" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.41E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0595" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.579E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.344E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="370000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.159E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.069" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.8804E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.822" /> + <B value="-0.0061115" /> + <Tmin units="K" value="93.67" /> + <Tmax units="K" value="234.18" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.68664" /> + <B value="0.23603" /> + <C value="561.5" /> + <D value="0.27471" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="543.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="58.885" /> + <B value="-6044.5" /> + <C value="-5.3259" /> + <D value="0.0000023057" /> + <E value="2" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="560.95" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.083729E+07" /> + <B value="0.764461" /> + <C value="-0.828447" /> + <D value="-0.00277131" /> + <E value="0.530942" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="560.95" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-6392" /> + <B value="777.74" /> + <C value="17.353" /> + <D value="-0.29853" /> + <E value="0.001372" /> + <Tmin units="K" value="11.16" /> + <Tmax units="K" value="119.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="169130" /> + <B value="405.25" /> + <C value="3.0239" /> + <D value="0.024087" /> + <E value="-0.000018434" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="393.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93124" /> + <B value="-637.87" /> + <C value="12.577" /> + <D value="0.00022827" /> + <E value="-1.0612E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13293" /> + <B value="-126.32" /> + <C value="-67.641" /> + <D value="17238" /> + <E value="-66712" /> + <Tmin units="K" value="280.45" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-1.367" /> + <B value="550.49" /> + <C value="-1.4469" /> + <D value="4.9148E-07" /> + <E value="2" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="375.14" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000002611" /> + <B value="0.65778" /> + <C value="216.39" /> + <D value="-3537.8" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0080662" /> + <B value="16.294" /> + <C value="-1.6509" /> + <D value="-0.0010676" /> + <E value="-9.5001E-07" /> + <Tmin units="K" value="187.86" /> + <Tmax units="K" value="375.14" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="22.162" /> + <B value="1.0028" /> + <C value="1.8597E+08" /> + <D value="9.2842E+08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0083353" /> + <B value="223.31" /> + <C value="-5.0336" /> + <D value="0.0065645" /> + <E value="-0.000012203" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="560.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="67106" /> + <B value="113.53" /> + <C value="0.50885" /> + <D value="-0.00069318" /> + <E value="2.7047E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-15.7804" /> + <B value="-7700" /> + <C value="-46.2" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.615" /> + <B value="3357.7" /> + <C value="-42.268" /> + <Tmin units="K" value="337.37" /> + <Tmax units="K" value="492.16" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.9137" /> + <B value="-0.027945" /> + <C value="0.000028415" /> + <Tmin units="K" value="234.18" /> + <Tmax units="K" value="375.14" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3188" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.298875E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="320.2936" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="108.71" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.45383" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0426" /> +<SpecificGravity name="Specific gravity" units="_" value="0.806" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.34599" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.106401" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9223" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.416" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.59305" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.344" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18259.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106401" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="19" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="96-22-0" /> +<Smiles name="SMILES" value="CCC(=O)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1061" /> +<CompoundID name="Name" value="Methyl isopropyl ketone" /> +<StructureFormula name="Structure" value="CH3CH(CH3)COCH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="567.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3620000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.31" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="367.55" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="180.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="180.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.295357" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10791" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.216" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.465E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17710" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.21E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05949" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.53E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.626E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.393E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="369900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9343000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97206" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.877E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.23" /> + <B value="-0.0077997" /> + <Tmin units="K" value="72.06" /> + <Tmax units="K" value="181.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.22922" /> + <B value="0.13849" /> + <C value="567.7" /> + <D value="0.18207" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="533.76" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="57.033" /> + <B value="-5794.3" /> + <C value="-5.09" /> + <D value="0.0000023975" /> + <E value="2" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="553.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.3282E+07" /> + <B value="-7.596951" /> + <C value="21.963" /> + <D value="-24.77369" /> + <E value="10.66731" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="553.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10888" /> + <B value="1207.3" /> + <C value="-2.162" /> + <D value="-0.01776" /> + <E value="0.00010358" /> + <Tmin units="K" value="11.38" /> + <Tmax units="K" value="168.93" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="142840" /> + <B value="463.87" /> + <C value="4.1439" /> + <D value="0.020347" /> + <E value="-0.000013989" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="440" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65899" /> + <B value="-628.39" /> + <C value="12.858" /> + <D value="0.000023331" /> + <E value="-5.0246E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15924" /> + <B value="-129.27" /> + <C value="-49.269" /> + <D value="147.14" /> + <E value="-29532" /> + <Tmin units="K" value="276.7" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.042" /> + <B value="1043.1" /> + <C value="-0.038423" /> + <D value="1.1535E-07" /> + <E value="2" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="367.55" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5484E-07" /> + <B value="0.72865" /> + <C value="149.15" /> + <D value="-3826.1" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.11038" /> + <B value="18.412" /> + <C value="-1.2824" /> + <D value="-0.000057222" /> + <E value="-0.000001541" /> + <Tmin units="K" value="165.9" /> + <Tmax units="K" value="435.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-6058400" /> + <B value="-0.090573" /> + <C value="3.176E+09" /> + <D value="-2.84E+13" /> + <Tmin units="K" value="367.55" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.034236" /> + <B value="-71.227" /> + <C value="-1.6594" /> + <D value="-0.0035924" /> + <E value="0.00000136" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="553.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-2912.064" /> + <B value="498.7328" /> + <C value="-0.293257" /> + <D value="0.0000666093" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.404" /> + <B value="3959.7" /> + <C value="-3.419" /> + <Tmin units="K" value="346.95" /> + <Tmax units="K" value="494.47" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0599" /> + <B value="-0.046952" /> + <C value="0.00005801" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="367.55" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3156" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.070876E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="211.2074" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="108.71" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0421" /> +<SpecificGravity name="Specific gravity" units="_" value="0.814223" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3323" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.106975" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9215" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.412" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.350039" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18253.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106975" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="563-80-4" /> +<Smiles name="SMILES" value="CC(=O)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1314" /> +<CompoundID name="Name" value="N-propyl acetate" /> +<StructureFormula name="Structure" value="CH3COO(CH2)2CH3" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="549.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3330000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.345" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="178.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="178.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0171129" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.133" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.11572" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.389" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.969E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17890" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.97E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.063" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.14E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.648E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.204E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="402300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.12E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1143" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.672E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.418" /> + <B value="-0.0076611" /> + <Tmin units="K" value="71.26" /> + <Tmax units="K" value="178.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.57751" /> + <B value="0.2255" /> + <C value="549.4" /> + <D value="0.25884" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="549.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="106.6613" /> + <B value="-8095.022" /> + <C value="-12.62161" /> + <D value="8.999471E-06" /> + <E value="2" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="549.73" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.047503E+07" /> + <B value="1.798019" /> + <C value="-2.259874" /> + <D value="1.293466" /> + <E value="-0.333711" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="549.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="156890" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="124410" /> + <B value="36.932" /> + <C value="8.3883" /> + <D value="0.012662" /> + <E value="-0.000012028" /> + <Tmin units="K" value="192.29" /> + <Tmax units="K" value="404.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108820" /> + <B value="-937.38" /> + <C value="13.511" /> + <D value="-0.00062962" /> + <E value="1.4249E-07" /> + <Tmin units="K" value="246.45" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18145" /> + <B value="-204.54" /> + <C value="-46.716" /> + <D value="-11288" /> + <E value="16065" /> + <Tmin units="K" value="274.7" /> + <Tmax units="K" value="1922.9" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="15.453" /> + <B value="-157.9" /> + <C value="-3.9304" /> + <D value="-3.2102E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9633E-07" /> + <B value="0.69295" /> + <C value="104.27" /> + <D value="10438" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.045513" /> + <B value="-31.328" /> + <C value="-1.5572" /> + <D value="-0.00066538" /> + <E value="-0.0000053334" /> + <Tmin units="K" value="164.82" /> + <Tmax units="K" value="434.82" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1128.5" /> + <B value="1.014" /> + <C value="1.1605E+10" /> + <D value="-1.2869E+11" /> + <Tmin units="K" value="374.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012713" /> + <B value="36.014" /> + <C value="-3.0794" /> + <D value="0.00042548" /> + <E value="-0.0000053616" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="530.17" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="10223" /> + <B value="486.13" /> + <C value="-0.25647" /> + <D value="0.000046499" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.185871" /> + <B value="-3150" /> + <C value="-18.9" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.084" /> + <B value="2976" /> + <C value="-63.384" /> + <Tmin units="K" value="331.31" /> + <Tmax units="K" value="493.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.1165" /> + <B value="-0.017929" /> + <C value="0.000010882" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.34279" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.841805E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="251.0983" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="114.82" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.46308" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0454" /> +<SpecificGravity name="Specific gravity" units="_" value="0.892752" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.391" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.115712" /> +<UniquacR name="UNIQUAC r" units="_" value="4.153" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.656" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.147" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.391" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18004.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.115712" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-60-4" /> +<Smiles name="SMILES" value="CC(=O)OCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="8" /> +<CompoundID name="Name" value="Isopentane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH2CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="460.39" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3381000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3083" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="300.99" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="113.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="113.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00012144" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.15" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.11646" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.229" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.324E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.34E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05802" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.28E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.537E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.405E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="343740" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5150000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88771" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.23954E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.656" /> + <B value="-0.013374" /> + <Tmin units="K" value="45.3" /> + <Tmax units="K" value="113.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.73194" /> + <B value="0.24835" /> + <C value="460.99" /> + <D value="0.25733" /> + <Tmin units="K" value="113.15" /> + <Tmax units="K" value="460.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="71.04288" /> + <B value="-4967.235" /> + <C value="-7.674379" /> + <D value="8.659929E-06" /> + <E value="2" /> + <Tmin units="K" value="113.25" /> + <Tmax units="K" value="460.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.14248E+07" /> + <B value="0.799342" /> + <C value="-0.581969" /> + <D value="0.0834724" /> + <E value="0.117826" /> + <Tmin units="K" value="113.25" /> + <Tmax units="K" value="460.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9226.8" /> + <B value="944.22" /> + <C value="12.156" /> + <D value="-0.25376" /> + <E value="0.0012526" /> + <Tmin units="K" value="13" /> + <Tmax units="K" value="113.36" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112460" /> + <B value="-54.259" /> + <C value="8.8747" /> + <D value="0.0083911" /> + <E value="-0.0000034773" /> + <Tmin units="K" value="113.25" /> + <Tmax units="K" value="310" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="59843" /> + <B value="-493.27" /> + <C value="12.516" /> + <D value="0.00046099" /> + <E value="-1.5305E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16392" /> + <B value="-173.55" /> + <C value="-19.026" /> + <D value="1021.5" /> + <E value="-2755.1" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="1841.56" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.596" /> + <B value="889.14" /> + <C value="0.20472" /> + <D value="4.0592E-09" /> + <E value="2" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="310" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.6346E-08" /> + <B value="0.82828" /> + <C value="-68.082" /> + <D value="25303" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.061061" /> + <B value="89.857" /> + <C value="-3.522" /> + <D value="0.0075154" /> + <E value="-0.000023032" /> + <Tmin units="K" value="113.25" /> + <Tmax units="K" value="368.13" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00090019" /> + <B value="0.7738" /> + <C value="456.82" /> + <D value="231390" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014311" /> + <B value="8.316" /> + <C value="-2.8974" /> + <D value="-0.00090151" /> + <E value="-0.0000046238" /> + <Tmin units="K" value="113.25" /> + <Tmax units="K" value="442.13" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="16288" /> + <B value="317.54" /> + <C value="0.20237" /> + <D value="-0.00043027" /> + <E value="1.8001E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.366" /> + <B value="-925" /> + <C value="-5.55" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.89" /> + <B value="2541.9" /> + <C value="-29.563" /> + <Tmin units="K" value="276.92" /> + <Tmax units="K" value="410" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.49033" /> + <B value="-0.05312" /> + <C value="0.00007775" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="310" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.30959" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.012938E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="277.0048" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2716" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="107.22" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.50468" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0408" /> +<SpecificGravity name="Specific gravity" units="_" value="0.623442" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23995" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.117098" /> +<UniquacR name="UNIQUAC r" units="_" value="3.82" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.31" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005345" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.94255" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2104" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14359.41" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1174" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="78-78-4" /> +<Smiles name="SMILES" value="CC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="7" /> +<CompoundID name="Name" value="N-pentane" /> +<StructureFormula name="Structure" value="CH3(CH2)3CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="469.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3370000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.311" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="309.22" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="143.42" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="143.42" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0686418" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.15" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.11522" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.251" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.337E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14380" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05803" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.29E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.4676E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8813000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="349450" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8401500" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.92983" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.24494E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.533" /> + <B value="-0.006061" /> + <Tmin units="K" value="23.15" /> + <Tmax units="K" value="143.46" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77386" /> + <B value="0.25574" /> + <C value="469.7" /> + <D value="0.26319" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="469.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.14242" /> + <B value="-5265.589" /> + <C value="-7.720709" /> + <D value="7.151866E-06" /> + <E value="2" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="469.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.0854E+07" /> + <B value="0.25483" /> + <C value="0.96045" /> + <D value="-1.5349" /> + <E value="0.72504" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="469.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10054" /> + <B value="1010.4" /> + <C value="4.2663" /> + <D value="-0.10165" /> + <E value="0.00042186" /> + <Tmin units="K" value="12.29" /> + <Tmax units="K" value="134.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122980" /> + <B value="401.5" /> + <C value="3.9651" /> + <D value="0.024056" /> + <E value="-0.000020161" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="390" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81062" /> + <B value="-706.86" /> + <C value="12.962" /> + <D value="-0.000049298" /> + <E value="2.8357E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17575" /> + <B value="-176.68" /> + <C value="-20.64" /> + <D value="923.52" /> + <E value="-3199.2" /> + <Tmin units="K" value="217" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-28.93847" /> + <B value="1176.355" /> + <C value="3.050544" /> + <D value="-9.721368E-06" /> + <E value="2" /> + <Tmin units="K" value="137.15" /> + <Tmax units="K" value="465.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.9173E-08" /> + <B value="0.85109" /> + <C value="8.4138" /> + <D value="3723.2" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.023649" /> + <B value="-75.089" /> + <C value="-0.64229" /> + <D value="-0.005078" /> + <E value="-2.7196E-07" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="445" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-603.2" /> + <B value="0.74698" /> + <C value="-8.1823E+08" /> + <D value="-8.7865E+09" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013012" /> + <B value="17.72" /> + <C value="-3.0334" /> + <D value="-0.00028732" /> + <E value="-0.0000056151" /> + <Tmin units="K" value="143.42" /> + <Tmax units="K" value="452.53" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="62808" /> + <B value="-3.0597" /> + <C value="0.98493" /> + <D value="-0.0012421" /> + <E value="4.7833E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.327715" /> + <B value="-900" /> + <C value="-5.4" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.95" /> + <B value="2607.3" /> + <C value="-32.561" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="421.87" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.2534" /> + <B value="-0.029652" /> + <C value="0.000029293" /> + <Tmin units="K" value="137.15" /> + <Tmax units="K" value="465.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.31132" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.13861E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="267.9286" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2685" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="107.22" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.57909" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.041" /> +<SpecificGravity name="Specific gravity" units="_" value="0.629729" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2522" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.116126" /> +<UniquacR name="UNIQUAC r" units="_" value="3.8254" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.316" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.316" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000636" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.1375" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2387" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14359.41" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1161" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-66-0" /> +<Smiles name="SMILES" value="CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="9" /> +<CompoundID name="Name" value="Neopentane" /> +<StructureFormula name="Structure" value="C(CH3)4" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="433.75" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3199000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3032" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="282.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="256.6" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="256.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="35745.2" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.15" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12216" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.197" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.161E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12510" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05801" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.48E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.6807E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.714E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="305890" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3146000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78325" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.25039E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.325" /> + <B value="-0.0069832" /> + <Tmin units="K" value="218.8" /> + <Tmax units="K" value="248.9" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.90246" /> + <B value="0.2775" /> + <C value="433.8" /> + <D value="0.29085" /> + <Tmin units="K" value="256.6" /> + <Tmax units="K" value="433.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.887" /> + <B value="-5169" /> + <C value="-10.119" /> + <D value="0.000013061" /> + <E value="2" /> + <Tmin units="K" value="246.05" /> + <Tmax units="K" value="433.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.3957E+07" /> + <B value="0.38208" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="256.6" /> + <Tmax units="K" value="433.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-30040" /> + <B value="2752.6" /> + <C value="-37.153" /> + <D value="0.25213" /> + <E value="-0.00053456" /> + <Tmin units="K" value="20.16" /> + <Tmax units="K" value="139.34" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116590" /> + <B value="146.32" /> + <C value="1.9197" /> + <D value="0.044936" /> + <E value="-0.000054657" /> + <Tmin units="K" value="256.6" /> + <Tmax units="K" value="288.71" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="31525" /> + <B value="-309.56" /> + <C value="12.21" /> + <D value="0.00085791" /> + <E value="-2.6395E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17011" /> + <B value="-163.18" /> + <C value="-15.199" /> + <D value="1090.5" /> + <E value="-2506.9" /> + <Tmin units="K" value="216.87" /> + <Tmax units="K" value="1951.87" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-36.861" /> + <B value="2459.5" /> + <C value="3.4416" /> + <D value="0.0000070474" /> + <E value="2" /> + <Tmin units="K" value="256.6" /> + <Tmax units="K" value="304" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.1019E-07" /> + <B value="0.5294" /> + <C value="468.47" /> + <D value="-22580" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.027667" /> + <B value="-243.53" /> + <C value="0.83395" /> + <D value="-0.010754" /> + <E value="0.0000058849" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="282.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000044729" /> + <B value="1.4644" /> + <C value="-142.95" /> + <D value="66180" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0033983" /> + <B value="725.98" /> + <C value="-11.296" /> + <D value="0.029733" /> + <E value="-0.000047837" /> + <Tmin units="K" value="256.58" /> + <Tmax units="K" value="424.47" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13269.77" /> + <B value="532.8823" /> + <C value="-0.298739" /> + <D value="0.0000708818" /> + <E value="-1.227225E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.305" /> + <B value="-885" /> + <C value="-5.31" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.717" /> + <B value="2353.3" /> + <C value="-26.585" /> + <Tmin units="K" value="262.75" /> + <Tmax units="K" value="390" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.7101" /> + <B value="-0.069319" /> + <C value="0.000096523" /> + <Tmin units="K" value="256.6" /> + <Tmax units="K" value="304" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.31257" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.059712E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="250.7615" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2762" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="107.22" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.09145" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0402" /> +<SpecificGravity name="Specific gravity" units="_" value="0.595593" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1975" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.119551" /> +<UniquacR name="UNIQUAC r" units="_" value="3.8239" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.392" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000695" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.58084" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.195" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14359.41" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1233" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="463-82-1" /> +<Smiles name="SMILES" value="CC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1592" /> +<CompoundID name="Name" value="1,2,4-trichlorobenzene" /> +<StructureFormula name="Structure" value="(C6H3)Cl3" /> +<Family name="Family" value="29" /> +<CriticalTemperature name="Critical temperature" units="K" value="725" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3720000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.395" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="486.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="290.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="290.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="33.0937" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="181.447" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12525" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.358106" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.832E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20620" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.20291E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10098" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.233E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.1757E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.30523E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380911" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.55647E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.65632E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.194" /> + <B value="-0.0039041" /> + <Tmin units="K" value="116.06" /> + <Tmax units="K" value="290.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61713" /> + <B value="0.2524" /> + <C value="725" /> + <D value="0.2857" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="725" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="47.20405" /> + <B value="-7460.647" /> + <C value="-3.164866" /> + <D value="-3.316432E-06" /> + <E value="2" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="725" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.897E+07" /> + <B value="0.4026" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="725" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6586.2" /> + <B value="796.22" /> + <C value="-1.4691" /> + <D value="0.0035279" /> + <E value="-0.0000037266" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="290.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145370" /> + <B value="234.69" /> + <C value="6.2789" /> + <D value="0.017012" /> + <E value="-0.000015675" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="486.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63130" /> + <B value="-426.63" /> + <C value="12.569" /> + <D value="-0.000095696" /> + <E value="1.4713E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27285" /> + <B value="-397.07" /> + <C value="-111.19" /> + <D value="28956" /> + <E value="-249060" /> + <Tmin units="K" value="362.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-241" /> + <B value="9893.2" /> + <C value="36.115" /> + <D value="-0.000047458" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="580" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.2097E-08" /> + <B value="0.80621" /> + <C value="99.511" /> + <D value="1477.5" /> + <Tmin units="K" value="486.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.070105" /> + <B value="-290.72" /> + <C value="-0.20366" /> + <D value="-0.0074415" /> + <E value="0.0000024779" /> + <Tmin units="K" value="285.15" /> + <Tmax units="K" value="486.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-743.07" /> + <B value="0.74159" /> + <C value="-2.1746E+09" /> + <D value="-6.4502E+10" /> + <Tmin units="K" value="486.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0099086" /> + <B value="212.19" /> + <C value="-4.1394" /> + <D value="0.0037352" /> + <E value="-0.0000066653" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="725" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13485" /> + <B value="490.78" /> + <C value="-0.36646" /> + <D value="0.000098813" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.92" /> + <B value="4632.7" /> + <C value="-40.49" /> + <Tmin units="K" value="435.15" /> + <Tmax units="K" value="633.45" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.8536" /> + <B value="-0.0055643" /> + <C value="-0.0000085016" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="580" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.563146" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.440056E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="295.0221" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259136" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="147.03" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0577" /> +<SpecificGravity name="Specific gravity" units="_" value="1.4595" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.358106" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12525" /> +<UniquacR name="UNIQUAC r" units="_" value="5.0625" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.732" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.358106" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20618.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12525" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="54" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="40" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="42" value="3" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="54" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="53" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="120-82-1" /> +<Smiles name="SMILES" value="c1(Cl)c(Cl)cc(Cl)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1573" /> +<CompoundID name="Name" value="M-dichlorobenzene" /> +<StructureFormula name="Structure" value="(C6H4)Cl2" /> +<Family name="Family" value="29" /> +<CriticalTemperature name="Critical temperature" units="K" value="683.95" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4070000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.351" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="446.23" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="248.39" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="248.39" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.40787" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="147.002" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.114533" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.27898" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.389E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19570" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.74E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06732" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.22E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.57E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.79E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="343530" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.259E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89625" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.825E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.566" /> + <B value="-0.0051312" /> + <Tmin units="K" value="99.36" /> + <Tmax units="K" value="248.39" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.74132" /> + <B value="0.26094" /> + <C value="683.95" /> + <D value="0.31392" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="683.95" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="100.37" /> + <B value="-9087" /> + <C value="-11.404" /> + <D value="0.0000055122" /> + <E value="2" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="683.95" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.2076E+07" /> + <B value="0.15554" /> + <C value="-0.20298" /> + <D value="0.94291" /> + <E value="-0.55524" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="683.95" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="35.885" /> + <B value="2025.5" /> + <C value="-13.455" /> + <D value="0.039723" /> + <E value="-0.000043973" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="230.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89111" /> + <B value="785.31" /> + <C value="3.6098" /> + <D value="0.022491" /> + <E value="-0.00001896" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="446.23" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56066" /> + <B value="-490.93" /> + <C value="12.649" /> + <D value="-0.00012726" /> + <E value="2.3703E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24322" /> + <B value="-355.19" /> + <C value="-67.685" /> + <D value="-40405" /> + <E value="47635" /> + <Tmin units="K" value="341.97" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-114.79" /> + <B value="4907.5" /> + <C value="16.374" /> + <D value="-0.000020623" /> + <E value="2" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="547.16" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.3524E-07" /> + <B value="0.71383" /> + <C value="257.29" /> + <D value="1880.2" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.042347" /> + <B value="-224.09" /> + <C value="-0.2096" /> + <D value="-0.006185" /> + <E value="0.0000024486" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="446.23" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-1552.3" /> + <B value="0.68852" /> + <C value="-2.6293E+09" /> + <D value="-1.7751E+11" /> + <Tmin units="K" value="446.23" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018573" /> + <B value="119.26" /> + <C value="-3.5049" /> + <D value="0.0018889" /> + <E value="-0.0000041728" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="683.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-13602.18" /> + <B value="548.9826" /> + <C value="-0.450282" /> + <D value="0.00014267" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.829242" /> + <B value="-2500" /> + <C value="-15" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.137" /> + <B value="3719.2" /> + <C value="-59.169" /> + <Tmin units="K" value="413.64" /> + <Tmax units="K" value="615.18" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.2726" /> + <B value="-0.019593" /> + <C value="0.00001463" /> + <Tmin units="K" value="248.39" /> + <Tmax units="K" value="547.16" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.36165" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.914152E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="308.1505" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="128.34" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0514" /> +<SpecificGravity name="Specific gravity" units="_" value="1.2946" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.215834" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.114641" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4376" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.288" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.215834" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19575.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.114641" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="54" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="40" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="42" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="54" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="53" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="541-73-1" /> +<Smiles name="SMILES" value="c1c([Cl])cccc1([Cl])" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1572" /> +<CompoundID name="Name" value="O-dichlorobenzene" /> +<StructureFormula name="Structure" value="(C6H4)Cl2" /> +<Family name="Family" value="29" /> +<CriticalTemperature name="Critical temperature" units="K" value="705" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4070000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.351" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="453.57" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="256.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="256.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.48939" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="147.002" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.112969" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.219189" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.186E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20310" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0673" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.22E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.02E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.29E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="341850" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.266E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.66193" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.826E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="4.3487" /> + <B value="0.023944" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="256.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.74261" /> + <B value="0.26108" /> + <C value="705" /> + <D value="0.30655" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="705" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="75.75983" /> + <B value="-8226.762" /> + <C value="-7.552754" /> + <D value="6.191298E-07" /> + <E value="2" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="705" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.774E+07" /> + <B value="2.8227" /> + <C value="-6.8433" /> + <D value="7.6547" /> + <E value="-3.1275" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="705" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="34.618" /> + <B value="1984.3" /> + <C value="-12.98" /> + <D value="0.037736" /> + <E value="-0.000041136" /> + <Tmin units="K" value="224.65" /> + <Tmax units="K" value="234.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="127840" /> + <B value="-59.156" /> + <C value="8.3728" /> + <D value="0.0093569" /> + <E value="-0.0000051714" /> + <Tmin units="K" value="266.02" /> + <Tmax units="K" value="528.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55560" /> + <B value="-490.51" /> + <C value="12.648" /> + <D value="-0.00012186" /> + <E value="2.1792E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23253" /> + <B value="-364.15" /> + <C value="-75.666" /> + <D value="-71505" /> + <E value="114590" /> + <Tmin units="K" value="352.5" /> + <Tmax units="K" value="1937.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-37.699" /> + <B value="2377" /> + <C value="4.0848" /> + <D value="-0.0000020768" /> + <E value="2" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="453.57" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.6041E-07" /> + <B value="0.76289" /> + <C value="205.1" /> + <D value="-39.728" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.06919" /> + <B value="-379.09" /> + <C value="0.89948" /> + <D value="-0.0099037" /> + <E value="0.0000041677" /> + <Tmin units="K" value="262.87" /> + <Tmax units="K" value="351.71" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-1200.2" /> + <B value="0.7235" /> + <C value="-2.8422E+09" /> + <D value="-8.8684E+10" /> + <Tmin units="K" value="453.57" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.003373" /> + <B value="482.91" /> + <C value="-6.8665" /> + <D value="0.011374" /> + <E value="-0.00001512" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="705" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14297.98" /> + <B value="550.447" /> + <C value="-0.451286" /> + <D value="0.000142863" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.104208" /> + <B value="-3750" /> + <C value="-22.5" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.671" /> + <B value="3414.3" /> + <C value="-79.992" /> + <Tmin units="K" value="428.95" /> + <Tmax units="K" value="634.13" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0621" /> + <B value="-0.037459" /> + <C value="0.000039274" /> + <Tmin units="K" value="256.15" /> + <Tmax units="K" value="453.57" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.361537" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.152857E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="286.8836" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271326" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="128.34" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="1.1558" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0495" /> +<SpecificGravity name="Specific gravity" units="_" value="1.3118" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.214215" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.11318" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4376" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.288" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.5483" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.214215" /> 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value="(C6H4)Cl2" /> +<Family name="Family" value="29" /> +<CriticalTemperature name="Critical temperature" units="K" value="684.75" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4070000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.351" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="447.21" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="326.14" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="326.14" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1225.03" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="147.002" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.117406" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.284638" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.149E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19330" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06732" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.22E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.25E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.67E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="336740" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.82E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.61751" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.802E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.872" /> + <B value="-0.0022226" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="326.14" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.74861" /> + <B value="0.26271" /> + <C value="684.75" /> + <D value="0.30815" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="684.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="40.63688" /> + <B value="-6607.72" /> + <C value="-2.221184" /> + <D value="-3.90747E-06" /> + <E value="2" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="684.75" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.112633E+07" /> + <B value="0.426201" /> + <C value="-0.0366365" /> + <D value="0.00811781" /> + <E value="-0.00754654" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="684.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5903.9" /> + <B value="798.4" /> + <C value="-2.8553" /> + <D value="0.0083402" /> + <E value="-0.0000080094" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="320" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="155200" /> + <B value="855.07" /> + <C value="0.88585" /> + <D value="0.024843" /> + <E value="-0.000014582" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="513.56" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55695" /> + <B value="-489.46" /> + <C value="12.649" /> + <D value="-0.00012524" /> + <E value="2.3115E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23632" /> + <B value="-343.91" /> + <C value="-71.253" /> + <D value="-46.219" /> + <E value="-58041" /> + <Tmin units="K" value="342.37" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-131.86" /> + <B value="5312.8" /> + <C value="19.284" /> + <D value="-0.000029085" /> + <E value="2" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="447.21" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5946E-07" /> + <B value="0.76369" /> + <C value="193.94" /> + <D value="-148.97" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.02927" /> + <B value="-28.287" /> + <C value="-2.0319" /> + <D value="0.000077764" /> + <E value="-0.0000037797" /> + <Tmin units="K" value="208.5" /> + <Tmax units="K" value="548.5" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-2269.7" /> + <B value="0.68598" /> + <C value="-3.774E+09" /> + <D value="-2.6655E+11" /> + <Tmin units="K" value="447.21" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0075966" /> + <B value="340.08" /> + <C value="-5.3586" /> + <D value="0.0064741" /> + <E value="-0.0000095368" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="684.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14350.7" /> + <B value="553.2085" /> + <C value="-0.455679" /> + <D value="0.000144745" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.165126" /> + <B value="-1430" /> + <C value="-8.58" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.115" /> + <B value="3752.8" /> + <C value="-56.114" /> + <Tmin units="K" value="420.51" /> + <Tmax units="K" value="609.25" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-4.2213" /> + <B value="-0.0089482" /> + <C value="6.2913E-07" /> + <Tmin units="K" value="326.14" /> + <Tmax units="K" value="447.21" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.36165" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.914152E-10" /> 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units="J0.5/m1.5" value="19187.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.117341" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="54" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="40" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="42" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="54" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="53" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-46-7" /> +<Smiles name="SMILES" value="c1cc([Cl])ccc1([Cl])" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1680" /> +<CompoundID name="Name" value="Bromobenzene" /> +<StructureFormula name="Structure" value="(C6H5)Br" /> +<Family name="Family" value="30" /> +<CriticalTemperature name="Critical temperature" units="K" value="670.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4519100" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.324" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="429.236" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="242.43" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="242.43" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.8364" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="157.008" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.105567" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.250575" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.466E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19940" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67059E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06016" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.34E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.05018E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.38532E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="324386" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.06274E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95208" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.01917E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8219" /> + <B value="0.0072956" /> + <Tmin units="K" value="93.15" /> + <Tmax units="K" value="242.43" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.8226" /> + <B value="0.26632" /> + <C value="670.15" /> + <D value="0.2821" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="670.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="146.6319" /> + <B value="-10375.07" /> + <C value="-18.74897" /> + <D value="0.0000147083" /> + <E value="2" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="670.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.656362E+07" /> + <B value="0.347537" /> + <C value="0.135082" /> + <D value="0.0123621" /> + <E value="-0.140849" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="647.64" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="23455" /> + <B value="406.81" /> + <C value="-1.101" /> + <D value="0.0059523" /> + <E value="-0.0000047316" /> + <Tmin units="K" value="89.99" /> + <Tmax units="K" value="239.99" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97487" /> + <B value="953.8" /> + <C value="2.1839" /> + <D value="0.023716" /> + <E value="-0.000017458" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="495.08" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65656" /> + <B value="-767.67" /> + <C value="13.165" /> + <D value="-0.00063667" /> + <E value="1.8215E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20016" /> + <B value="-288.53" /> + <C value="-61.836" /> + <D value="76562" /> + <E value="-287190" /> + <Tmin units="K" value="335.08" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-54.93" /> + <B value="2754.4" /> + <C value="6.973" /> + <D value="-0.000009784" /> + <E value="2" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="429.24" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.2327E-07" /> + <B value="0.71456" /> + <C value="185.02" /> + <D value="-22.393" /> + <Tmin units="K" value="429.24" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.032562" /> + <B value="-180.04" /> + <C value="-0.56464" /> + <D value="-0.0046562" /> + <E value="1.7973E-07" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="429.24" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00025787" /> + <B value="0.79923" /> + <C value="269.79" /> + <D value="163730" /> + <Tmin units="K" value="429.24" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014274" /> + <B value="52.267" /> + <C value="-2.9864" /> + <D value="0.00054996" /> + <E value="-0.0000038815" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="647.64" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-28313.55" /> + <B value="532.5813" /> + <C value="-0.404723" /> + <D value="0.000119696" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.349052" /> + <B value="-2700" /> + <C value="-16.2" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.853" /> + <B value="3407.3" /> + <C value="-63.769" /> + <Tmin units="K" value="403.15" /> + <Tmax units="K" value="602.62" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.83085" /> + <B value="-0.037331" /> + <C value="0.000039165" /> + <Tmin units="K" value="242.43" /> + <Tmax units="K" value="429.24" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.321534" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.365214E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="357.2119" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="110.55" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.77161" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0459" /> +<SpecificGravity name="Specific gravity" units="_" value="1.50093" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.250575" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.105567" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9709" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.952" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5658" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.250575" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19944.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.105567" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="65" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="44" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="65" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="10" value="1" /> + <group id="64" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-86-1" /> +<Smiles name="SMILES" value="c1(Br)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1571" /> +<CompoundID name="Name" value="Monochlorobenzene" /> +<StructureFormula name="Structure" value="C6H5Cl" /> +<Family name="Family" value="29" /> +<CriticalTemperature name="Critical temperature" units="K" value="632.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4520000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.308" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="404.91" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="227.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="227.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="8.4456" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.558" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10222" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.251" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.603E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19350" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.64E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05784" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.14E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="5.109E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.829E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="314030" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9556000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.81651" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.976E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.164" /> + <B value="-0.0063358" /> + <Tmin units="K" value="91.18" /> + <Tmax units="K" value="227.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.78287" /> + <B value="0.25464" /> + <C value="632.4" /> + <D value="0.26342" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="632.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="51.41334" /> + <B value="-6020.539" /> + <C value="-4.204143" /> + <D value="1.293848E-06" /> + <E value="2" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="632.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9039E+07" /> + <B value="0.24473" /> + <C value="-0.048652" /> + <D value="0.40537" /> + <E value="-0.25012" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="632.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15722" /> + <B value="756.66" /> + <C value="1.4275" /> + <D value="-0.025177" /> + <E value="0.000067134" /> + <Tmin units="K" value="89.99" /> + <Tmax units="K" value="227.95" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="139150" /> + <B value="-333.42" /> + <C value="10.906" /> + <D value="-0.018036" /> + <E value="0.000054846" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="360" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="74680" /> + <B value="-1001.5" /> + <C value="13.827" /> + <D value="-0.0014014" /> + <E value="4.6413E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19009" /> + <B value="-259.98" /> + <C value="-46.648" /> + <D value="20404" /> + <E value="-83538" /> + <Tmin units="K" value="316.18" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="0.029483" /> + <B value="556.49" /> + <C value="-1.5963" /> + <D value="1.2171E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="540" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1217E-07" /> + <B value="0.79382" /> + <C value="109.37" /> + <D value="1134.4" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.083427" /> + <B value="-157.94" /> + <C value="-0.89724" /> + <D value="-0.0049259" /> + <E value="-0.0000027589" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="404.87" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0004167" /> + <B value="0.92033" /> + <C value="1902.9" /> + <D value="123750" /> + <Tmin units="K" value="400" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0095824" /> + <B value="101.65" /> + <C value="-3.6063" /> + <D value="0.0024021" /> + <E value="-0.0000068537" /> + <Tmin units="K" value="227.95" /> + <Tmax units="K" value="632.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="864.71" /> + <B value="318.34" /> + <C value="0.15033" /> + <D value="-0.00047659" /> + <E value="2.2599E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.352017" /> + <B value="-2800" /> + <C value="-16.8" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.211" /> + <B value="3480.2" /> + <C value="-45.686" /> + <Tmin units="K" value="383.15" /> + <Tmax units="K" value="568.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.6012" /> + <B value="-0.01988" /> + <C value="0.000015158" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="540" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.30667" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.202025E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="346.4098" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="109.65" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.33097" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0434" /> +<SpecificGravity name="Specific gravity" units="_" value="1.106" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.24605" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10229" /> +<UniquacR name="UNIQUAC r" units="_" value="3.79" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.84" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.65335" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2459" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19345.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10229" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="54" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="5" /> + <group id="40" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="42" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="54" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="53" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-90-7" /> +<Smiles name="SMILES" value="c1ccccc1([Cl])" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1691" /> +<CompoundID name="Name" value="Iodobenzene" /> +<StructureFormula name="Structure" value="C6H5I" /> +<Family name="Family" value="31" /> +<CriticalTemperature name="Critical temperature" units="K" value="721.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4519100" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.351" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="461.6" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="241.83" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="241.83" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.17521" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="204.008" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.111976" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.246574" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.359E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06548" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.82E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.649E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.902E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="334100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9749000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88464" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.05E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.3334" /> + <B value="2.2E-16" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="251.33" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.7521" /> + <B value="0.26381" /> + <C value="721.15" /> + <D value="0.2895" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="721.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.186" /> + <B value="-8185.3" /> + <C value="-8.2636" /> + <D value="0.0000035963" /> + <E value="2" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="721.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.148821E+07" /> + <B value="0.433906" /> + <C value="-0.0102943" /> + <D value="-0.0130647" /> + <E value="-0.0329532" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="721.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6576" /> + <B value="738.1" /> + <C value="-3.3528" /> + <D value="0.013129" /> + <E value="-0.000016135" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="241.83" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="139830" /> + <B value="578.69" /> + <C value="1.6453" /> + <D value="0.031278" /> + <E value="-0.000034279" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="350" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63442" /> + <B value="-692.72" /> + <C value="13.003" /> + <D value="-0.00048297" /> + <E value="1.3499E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22331" /> + <B value="-352.07" /> + <C value="-71.715" /> + <D value="-10058" /> + <E value="-45757" /> + <Tmin units="K" value="360.57" /> + <Tmax units="K" value="1980.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-57.177" /> + <B value="3157.8" /> + <C value="7.1529" /> + <D value="-0.0000070913" /> + <E value="2" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="461.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.1908E-07" /> + <B value="0.74366" /> + <C value="231.22" /> + <D value="-43.688" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.077923" /> + <B value="1284.8" /> + <C value="-17.082" /> + <D value="0.050362" /> + <E value="-0.00006779" /> + <Tmin units="K" value="216.35" /> + <Tmax units="K" value="461.6" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00026878" /> + <B value="0.78911" /> + <C value="373.97" /> + <D value="187720" /> + <Tmin units="K" value="461.6" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010772" /> + <B value="65.841" /> + <C value="-3.1409" /> + <D value="0.0010009" /> + <E value="-0.0000042785" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="721.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-24781" /> + <B value="533.2927" /> + <C value="-0.414111" /> + <D value="0.000125704" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.488623" /> + <B value="-2300" /> + <C value="-13.8" /> + <Tmin units="K" value="154" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.202" /> + <B value="3942.3" /> + <C value="-54.218" /> + <Tmin units="K" value="433.15" /> + <Tmax units="K" value="645.47" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.2239" /> + <B value="-0.04181" /> + <C value="0.000043079" /> + <Tmin units="K" value="241.83" /> + <Tmax units="K" value="461.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.351265" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.47817E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="395.0244" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="118.45" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.26194" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0498" /> +<SpecificGravity name="Specific gravity" units="_" value="1.83757" /> +<Charge name="Charge" units="_" 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value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="10" value="1" /> + <group id="63" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="591-50-4" /> +<Smiles name="SMILES" value="c1(I)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1886" /> +<CompoundID name="Name" value="Nitrobenzene" /> +<StructureFormula name="Structure" value="C6H5NO2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="719" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.349" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="483.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="278.91" /> +<TriplePointTemperature name="Triple 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<Tmin units="K" value="263.15" /> + <Tmax units="K" value="719" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9884E+07" /> + <B value="-2.0813" /> + <C value="7.5215" /> + <D value="-8.8126" /> + <E value="3.6947" /> + <Tmin units="K" value="278.91" /> + <Tmax units="K" value="695.84" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="39285" /> + <B value="201.2" /> + <C value="0.90502" /> + <D value="-0.0016563" /> + <E value="0.0000028762" /> + <Tmin units="K" value="70" /> + <Tmax units="K" value="270" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="146460" /> + <B value="1160.6" /> + <C value="0.44135" /> + <D value="0.024575" /> + <E value="-0.000013049" /> + <Tmin units="K" value="278.87" /> + <Tmax units="K" value="483.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112710" /> + <B value="-1114.3" /> + <C value="13.93" /> + <D value="-0.0013044" /> + <E value="3.7699E-07" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23371" /> + <B value="-316.86" /> + <C value="-98.829" /> + <D value="-51500" /> + <E value="36178" /> + <Tmin units="K" value="359.5" /> + <Tmax units="K" value="1974.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-78.652" /> + <B value="4202" /> + <C value="10.37" /> + <D value="-0.0000091095" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="480.75" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1361E-07" /> + <B value="0.80626" /> + <C value="193.03" /> + <D value="-46.762" /> + <Tmin units="K" value="278.87" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11293" /> + <B value="-401.92" /> + <C value="1.2826" /> + <D value="-0.013207" /> + <E value="0.0000075932" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00014373" /> + <B value="0.9615" /> + <C value="718" /> + <D value="-0.0027852" /> + <Tmin units="K" value="483.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018708" /> + <B value="98.592" /> + <C value="-3.1839" /> + <D value="0.0013401" /> + <E value="-0.0000036822" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="719" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="16636" /> + <B value="456.07" /> + <C value="-0.27615" /> + <D value="0.00006178" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-6.224487" /> + <B value="-8439.716" /> + <C value="-90.14595" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="719" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.399" /> + <B value="4170.3" /> + <C value="-61.504" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="626.34" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" 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value="c1(N(=O)=O)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="501" /> +<CompoundID name="Name" value="Benzene" /> +<StructureFormula name="Structure" value="-CHCHCHCHCHCH-" /> +<Family name="Family" value="16" /> +<CriticalTemperature name="Critical temperature" units="K" value="562.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4895000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.256" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="353.24" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="278.68" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="278.68" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="4764.22" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="78.114" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08941" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.209" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.004E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18700" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0484" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.0E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="8.288E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.296E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="269300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9866000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.8356" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.136E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.059" /> + <B value="-0.00034838" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="282.6" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.99938" /> + <B value="0.26348" /> + <C value="562.05" /> + <D value="0.27856" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="562.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="88.368" /> + <B value="-6712.9" /> + <C value="-10.022" /> + <D value="0.000007694" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="562.16" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.881E+07" /> + <B value="0.61066" /> + <C value="-0.25882" /> + <D value="0.032238" /> + <E value="0.022475" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="562.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-124.61" /> + <B value="909.02" /> + <C value="-6.049" /> + <D value="0.022885" /> + <E value="-0.000024638" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="278.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="111460" /> + <B value="-1854.3" /> + <C value="22.399" /> + <D value="-0.028936" /> + <E value="0.000028991" /> + <Tmin units="K" value="278.68" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="34010.24" /> + <B value="-588.0978" /> + <C value="12.81777" /> + <D value="-0.000197306" /> + <E value="5.142899E-08" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17507" /> + <B value="-220.13" /> + <C value="-18.085" /> + <D value="-7404.6" /> + <E value="16690" /> + <Tmin units="K" value="281.02" /> + <Tmax units="K" value="1967" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-24.61" /> + <B value="1576.5" /> + <C value="2.1698" /> + <D value="-0.0000051366" /> + <E value="2" /> + <Tmin units="K" value="278.68" /> + <Tmax units="K" value="545" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.1366E-08" /> + <B value="0.9675" /> + <C value="8.0285" /> + <D value="-35.629" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.049539" /> + <B value="-177.97" /> + <C value="0.19475" /> + <D value="-0.0073805" /> + <E value="0.0000027938" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="413.1" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000049549" /> + <B value="1.4519" /> + <C value="154.14" /> + <D value="26202" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.02575" /> + <B value="-212.19" /> + <C value="-0.62089" /> + <D value="-0.0059738" /> + <E value="0.0000021771" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="562.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29525" /> + <B value="-51.417" /> + <C value="1.1944" /> + <D value="-0.0016468" /> + <E value="6.8461E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.717467" /> + <B value="-1150" /> + <C value="-6.9" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.075" /> + <B value="2977.3" /> + <C value="-41.505" /> + <Tmin units="K" value="338" /> + <Tmax units="K" value="505.4" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.719" /> + <B value="-0.019734" /> + <C value="0.000013263" /> + <Tmin units="K" value="278.68" /> + <Tmax units="K" value="545" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.25639" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.753029E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="320.6073" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2696" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="90.95999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.375" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0367" /> +<SpecificGravity name="Specific gravity" units="_" value="0.882619" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.21367" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.08941" /> +<UniquacR name="UNIQUAC r" units="_" value="3.1878" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.4" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.4" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000318" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.9715" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.213" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18736.78" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0894" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="6" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="6" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="6" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="6" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="6" /> + </ModifiedUnifac> +<CAS name="CAS number" value="71-43-2" /> +<Smiles name="SMILES" value="c1ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1181" /> +<CompoundID name="Name" value="Phenol" /> +<StructureFormula name="Structure" value="(C6H5)OH" /> +<Family name="Family" value="48" /> +<CriticalTemperature name="Critical temperature" units="K" value="694.25" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6130000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.229" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.243" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="455.04" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="314.06" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="314.06" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="187.979" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="94.113" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08787" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.442" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.415E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0538" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.79E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.6399E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.2637E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="314810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.151E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.524" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.921E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.394" /> + <B value="0.0020984" /> + <Tmin units="K" value="261.15" /> + <Tmax units="K" value="314.06" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4937" /> + <B value="0.32883" /> + <C value="694.25" /> + <D value="0.34018" /> + <Tmin units="K" value="314.06" /> + <Tmax units="K" value="688.71" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="300.97" /> + <B value="-20269" /> + <C value="-40.743" /> + <D value="0.000021631" /> + <E value="2" /> + <Tmin units="K" value="310.45" /> + <Tmax units="K" value="694.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.270282E+07" /> + <B value="-0.265673" /> + <C value="2.248545" /> + <D value="-2.018709" /> + <E value="0.353169" /> + <Tmin units="K" value="314.06" /> + <Tmax units="K" value="674.24" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="2513.5" /> + <B value="793.73" /> + <C value="-4.1506" /> + <D value="0.014189" /> + <E value="-0.000014807" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="314.05" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86710" /> + <B value="-628.11" /> + <C value="15.735" /> + <D value="-0.0091743" /> + <E value="0.0000081827" /> + <Tmin units="K" value="314.05" /> + <Tmax units="K" value="655.37" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39758" /> + <B value="-470.56" /> + <C value="12.627" /> + <D value="0.000068347" /> + <E value="-4.9708E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22714" /> + <B value="-180.33" /> + <C value="-95.063" /> + <D value="-17328" /> + <E value="21635" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-203.001" /> + <B value="10884.21" /> + <C value="28.73615" /> + <D value="-0.0000224564" /> + <E value="2" /> + <Tmin units="K" value="291.45" /> + <Tmax units="K" value="555.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0771E-07" /> + <B value="0.79384" /> + <C value="145.89" /> + <D value="-11364" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.14109" /> + <B value="-966.5" /> + <C value="10.659" /> + <D value="-0.049095" /> + <E value="0.000038703" /> + <Tmin units="K" value="314.06" /> + <Tmax units="K" value="454.99" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.03495" /> + <B value="0.27845" /> + <C value="1585.2" /> + <D value="862070" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.047876" /> + <B value="-16.307" /> + <C value="-2.0376" /> + <D value="-0.0009046" /> + <E value="-0.0000007358" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="674.24" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="21468" /> + <B value="145.51" /> + <C value="0.73949" /> + <D value="-0.0012002" /> + <E value="5.2523E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="11.2" /> + <B value="-1000" /> + <C value="-50" /> + <Tmin units="K" value="313" /> + <Tmax units="K" value="694" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.465" /> + <B value="3610.5" /> + <C value="-91.898" /> + <Tmin units="K" value="417" /> + <Tmax units="K" value="620" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.57041" /> + <B value="-0.0078308" /> + <C value="-0.000023564" /> + <Tmin units="K" value="291.45" /> + <Tmax units="K" value="555.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2809" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.234419E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="278.3631" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="97.06999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-3.46962" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.04" /> +<SpecificGravity name="Specific gravity" units="_" value="1.05593" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.42969" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.08314" /> +<UniquacR name="UNIQUAC r" units="_" value="3.5517" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.68" /> +<UniquacQP name="UNIQUAC q'" units="_" value="1.78" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="7.50049" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.442" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24632.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0889403" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="18" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="5" /> + <group id="18" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="16" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="18" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="17" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-95-2" /> +<Smiles name="SMILES" value="c1ccccc1(O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1792" /> +<CompoundID name="Name" value="Aniline" /> +<StructureFormula name="Structure" value="C6H5NH2" /> +<Family name="Family" value="36" /> +<CriticalTemperature name="Critical temperature" units="K" value="699" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5310000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.2739" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="457.17" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="267.13" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="267.13" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.13219" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="93.128" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09152" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.38" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.436E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24120" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05638" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.04E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="8.71E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.668E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="319800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.054E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.23512" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.239E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.175" /> + <B value="-0.0058627" /> + <Tmin units="K" value="106.85" /> + <Tmax units="K" value="267.13" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0034" /> + <B value="0.27828" /> + <C value="699.16" /> + <D value="0.26553" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="699.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="51.415" /> + <B value="-7256.776" /> + <C value="-3.968851" /> + <D value="1.89237E-06" /> + <E value="1.941839" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="699.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.518054E+07" /> + <B value="-0.829815" /> + <C value="5.221579" /> + <D value="-7.587726" /> + <E value="3.672676" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="699.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="3106" /> + <B value="718.22" /> + <C value="-3.6674" /> + <D value="0.016118" /> + <E value="-0.000021313" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="267.13" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="113560" /> + <B value="-229.45" /> + <C value="12.348" /> + <D value="-0.001777" /> + <E value="0.0000025731" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="457.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="53776" /> + <B value="-561.43" /> + <C value="12.878" /> + <D value="-0.00018357" /> + <E value="4.6595E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.043471" /> + <B value="-226.46" /> + <C value="-55.939" /> + <D value="-9629.2" /> + <E value="9349.5" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-411.9909" /> + <B value="17880.72" /> + <C value="61.83069" /> + <D value="-0.0000659764" /> + <E value="2" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="559.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.8398E-07" /> + <B value="0.71832" /> + <C value="209.33" /> + <D value="-5579.1" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.065783" /> + <B value="-186.09" /> + <C value="-0.85045" /> + <D value="-0.0016475" /> + <E value="-0.0000028261" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="633.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00025341" /> + <B value="0.90822" /> + <C value="897.01" /> + <D value="-19862" /> + <Tmin units="K" value="457.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.05644" /> + <B value="-22.461" /> + <C value="-1.8774" /> + <D value="-0.0010936" /> + <E value="-4.1576E-07" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="699" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="21601" /> + <B value="165.76" /> + <C value="0.70158" /> + <D value="-0.0011115" /> + <E value="0.0000004681" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.694498" /> + <B value="-3535" /> + <C value="-21.21" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.729" /> + <B value="3936.8" /> + <C value="-71.33" /> + <Tmin units="K" value="420.7" /> + <Tmax units="K" value="623.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="7.3538" /> + <B value="-0.06058" /> + <C value="0.000058645" /> + <Tmin units="K" value="267.13" /> + <Tmax units="K" value="559.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2901" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.21662E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="338.1071" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="97.80999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.62382" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0422" /> +<SpecificGravity name="Specific gravity" units="_" value="1.02441" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.38089" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0916034" /> +<UniquacR name="UNIQUAC r" units="_" value="3.72" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.82" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.45596" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.404143" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24125.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0916034" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="37" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="5" /> + <group id="43" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="29" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="37" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="36" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="62-53-3" /> +<Smiles name="SMILES" value="c1(N)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1080" /> +<CompoundID name="Name" value="Cyclohexanone" /> +<StructureFormula name="Structure" value="-CH2CO(CH2)3CH2-" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="653" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.311" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="428.58" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="242" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="242" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.80118" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.143" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.104111" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.299006" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.511E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.03E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06171" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.261E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-9.028E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="334260" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1190000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.931362" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.299E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.803" /> + <B value="-0.0058836" /> + <Tmin units="K" value="96.8" /> + <Tmax units="K" value="242" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.8601" /> + <B value="0.26829" /> + <C value="653" /> + <D value="0.29808" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="631.37" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="69.93885" /> + <B value="-7280.529" /> + <C value="-6.943105" /> + <D value="3.624646E-06" /> + <E value="2" /> + <Tmin units="K" value="241.45" /> + <Tmax units="K" value="653" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.763E+07" /> + <B value="1.0666" /> + <C value="-1.0647" /> + <D value="0.39633" /> + <E value="0.019258" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="631.37" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5371.7" /> + <B value="717.87" /> + <C value="-1.4937" /> + <D value="0.0041059" /> + <E value="-0.0000050183" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="242" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="17987" /> + <B value="-72.539" /> + <C value="10.794" /> + <D value="0.0063056" /> + <E value="-0.0000049607" /> + <Tmin units="K" value="250.9" /> + <Tmax units="K" value="489.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63931" /> + <B value="-772.15" /> + <C value="13.468" /> + <D value="-0.00038098" /> + <E value="7.7306E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.191" /> + <B value="-261.99" /> + <C value="-70.335" /> + <D value="-58777" /> + <E value="93808" /> + <Tmin units="K" value="326.5" /> + <Tmax units="K" value="1791.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-37.877" /> + <B value="3012.8" /> + <C value="3.7501" /> + <D value="0.0000021994" /> + <E value="2" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="428.58" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.3484E-08" /> + <B value="0.89115" /> + <C value="65.345" /> + <D value="-657.26" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11507" /> + <B value="-853.65" /> + <C value="4.7946" /> + <D value="-0.021722" /> + <E value="0.0000091954" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="428.58" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-1104.9" /> + <B value="-0.018396" /> + <C value="479160" /> + <D value="-8.1392E+09" /> + <Tmin units="K" value="428.58" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011699" /> + <B value="67.123" /> + <C value="-3.1713" /> + <D value="0.0010174" /> + <E value="-0.0000048961" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="631.37" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-37786.54" /> + <B value="553.5432" /> + <C value="-0.19528" /> + <D value="-0.000015263" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-19.94714" /> + <B value="-9100" /> + <C value="-54.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.878" /> + <B value="4095.6" /> + <C value="-32.667" /> + <Tmin units="K" value="392" /> + <Tmax units="K" value="566.47" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="6.2624" /> + <B value="-0.062923" /> + <C value="0.000071015" /> + <Tmin units="K" value="242" /> + <Tmax units="K" value="428.58" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3271" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.4136E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="211.4629" /> +<RacketParameter name="Rackett parameter" units="_" value="0.23" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="124.61" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0447" /> +<SpecificGravity name="Specific gravity" units="_" value="0.950333" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.44089" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104167" /> +<UniquacR name="UNIQUAC r" units="_" value="4.07" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.11" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.445" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20139.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104167" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="4" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="5" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="4" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="19" value="1" /> + <group id="78" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-94-1" /> +<Smiles name="SMILES" value="C1(=O)CCCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="137" /> +<CompoundID name="Name" value="Cyclohexane" /> +<StructureFormula name="Structure" value="-(CH2)6-" /> +<Family name="Family" value="5" /> +<CriticalTemperature name="Critical temperature" units="K" value="553.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4073000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.308" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="353.93" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="279.69" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="279.69" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5362.51" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10875" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.211" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.242E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16740" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0614" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.1E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.233E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.191E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="297276" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2740000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.84082" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.656E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.172" /> + <B value="-1.6546E-09" /> + <Tmin units="K" value="93.15" /> + <Tmax units="K" value="102.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.93459" /> + <B value="0.28022" /> + <C value="553.5" /> + <D value="0.29409" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="539.37" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.82965" /> + <B value="-6246.688" /> + <C value="-8.778766" /> + <D value="6.933726E-06" /> + <E value="2" /> + <Tmin units="K" value="263.06" /> + <Tmax units="K" value="553.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.4856E+07" /> + <B value="0.35691" /> + <C value="0.26181" /> + <D value="-0.47647" /> + <E value="0.25741" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="543.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15676" /> + <B value="1496.2" /> + <C value="-12.474" /> + <D value="0.05833" /> + <E value="-0.000090756" /> + <Tmin units="K" value="12.72" /> + <Tmax units="K" value="214.1" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116110" /> + <B value="127.67" /> + <C value="6.7654" /> + <D value="0.01311" /> + <E value="-0.0000060013" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42569" /> + <B value="-588.9" /> + <C value="12.962" /> + <D value="0.00028376" /> + <E value="-1.4009E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18016" /> + <B value="-184.14" /> + <C value="-29.307" /> + <D value="-1704.4" /> + <E value="611.89" /> + <Tmin units="K" value="276.7" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-132.2852" /> + <B value="5905.41" /> + <C value="18.88092" /> + <D value="-0.000023942" /> + <E value="2" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="443.04" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7726E-08" /> + <B value="0.83665" /> + <C value="36.786" /> + <D value="-20.301" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="900" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.073881" /> + <B value="-301.5" /> + <C value="0.30119" /> + <D value="-0.0068406" /> + <E value="-0.0000028646" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="353.87" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="8.5865E-07" /> + <B value="1.771" /> + <C value="243.16" /> + <D value="-9.1779" /> + <Tmin units="K" value="325" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0087482" /> + <B value="76.318" /> + <C value="-3.6017" /> + <D value="0.0023868" /> + <E value="-0.0000086088" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="539.37" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="33549" /> + <B value="-36.858" /> + <C value="1.3997" /> + <D value="-0.0017273" /> + <E value="6.4404E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.079" /> + <B value="3073.1" /> + <C value="-32.254" /> + <Tmin units="K" value="333.15" /> + <Tmax units="K" value="498.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.4141" /> + <B value="-0.040658" /> + <C value="0.000041452" /> + <Tmin units="K" value="279.69" /> + <Tmax units="K" value="443.04" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.30899" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.984576E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="337.4554" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2729" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.39847" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.043" /> +<SpecificGravity name="Specific gravity" units="_" value="0.781822" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.21277" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10886" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0464" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.24" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.24" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004637" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.94148" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2032" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16773.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1087" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="6" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="13" value="6" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="6" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="6" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="6" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-82-7" /> +<Smiles name="SMILES" value="C1CCCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="216" /> +<CompoundID name="Name" value="1-hexene" /> +<StructureFormula name="Structure" value="CH2CH(CH2)3CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="504" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3143000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3551" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="336.63" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="133.39" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="133.39" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000516" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1259" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.281" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.66E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15130" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06477" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.11E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.167E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.7E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="386300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9347000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91267" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.7397E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.136" /> + <B value="-0.0098653" /> + <Tmin units="K" value="53.36" /> + <Tmax units="K" value="133.39" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.42588" /> + <B value="0.20073" /> + <C value="504" /> + <D value="0.21659" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="503.53" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="61.18966" /> + <B value="-5302.032" /> + <C value="-5.914346" /> + <D value="4.387106E-06" /> + <E value="2" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="504" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.3654E+07" /> + <B value="0.036065" /> + <C value="1.7176" /> + <D value="-2.6805" /> + <E value="1.3349" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="484.49" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-4541.5" /> + <B value="446.61" /> + <C value="22.183" /> + <D value="-0.29201" /> + <E value="0.0010887" /> + <Tmin units="K" value="11" /> + <Tmax units="K" value="132" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="120740" /> + <B value="197.35" /> + <C value="7.4671" /> + <D value="0.012038" /> + <E value="-0.0000076352" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="404" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79063" /> + <B value="-588.63" /> + <C value="12.822" /> + <D value="0.00010837" /> + <E value="-3.9549E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20992" /> + <B value="-237.14" /> + <C value="-25.743" /> + <D value="-1791.1" /> + <E value="2218.7" /> + <Tmin units="K" value="251.99" /> + <Tmax units="K" value="1763.93" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.027" /> + <B value="774.41" /> + <C value="-0.14562" /> + <D value="-2.993E-08" /> + <E value="2" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="336.63" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.708E-08" /> + <B value="0.81478" /> + <C value="53.202" /> + <D value="774.03" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.049094" /> + <B value="18.334" /> + <C value="-2.2175" /> + <D value="0.0015607" /> + <E value="-0.000010695" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="383.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000064257" /> + <B value="1.1355" /> + <C value="445.14" /> + <D value="64830" /> + <Tmin units="K" value="336.63" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012297" /> + <B value="11.887" /> + <C value="-2.8945" /> + <D value="-0.00077443" /> + <E value="-0.0000046447" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="484.49" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="52406" /> + <B value="102.7" /> + <C value="0.8529" /> + <D value="-0.0011866" /> + <E value="4.7459E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.306" /> + <B value="2992.5" /> + <C value="-30.644" /> + <Tmin units="K" value="302.74" /> + <Tmax units="K" value="445.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.31346" /> + <B value="-0.05007" /> + <C value="0.000071081" /> + <Tmin units="K" value="133.39" /> + <Tmax units="K" value="336.63" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.35089" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.473968E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.8451" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0462" /> +<SpecificGravity name="Specific gravity" units="_" value="0.671653" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28499" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.125765" /> +<UniquacR name="UNIQUAC r" units="_" value="4.27" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.64" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003219" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2463" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15136.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1258" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="592-41-6" /> +<Smiles name="SMILES" value="C=CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="105" /> +<CompoundID name="Name" value="Methylcyclopentane" /> +<StructureFormula name="Structure" value="(C5H9)CH3" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="532.79" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3784000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.319" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="344.98" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="130.73" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="130.73" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000224525" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.11313" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.227" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.299E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06017" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.52E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.062E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.63E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="339900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6929000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89391" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.6741E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.305" /> + <B value="-0.011236" /> + <Tmin units="K" value="52.29" /> + <Tmax units="K" value="130.73" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.63455" /> + <B value="0.23477" /> + <C value="532.79" /> + <D value="0.24394" /> + <Tmin units="K" value="130.73" /> + <Tmax units="K" value="532.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.18203" /> + <B value="-5470.368" /> + <C value="-6.215132" /> + <D value="4.384737E-06" /> + <E value="2" /> + <Tmin units="K" value="130.73" /> + <Tmax units="K" value="532.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.986429E+07" /> + <B value="0.75425" /> + <C value="-0.186227" /> + <D value="-0.50621" /> + <E value="0.35999" /> + <Tmin units="K" value="130.72" /> + <Tmax units="K" value="532.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-21181" /> + <B value="1799.3" /> + <C value="-12.463" /> + <D value="0.018536" /> + <E value="0.00015326" /> + <Tmin units="K" value="20.92" /> + <Tmax units="K" value="130.72" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="102830" /> + <B value="317.53" /> + <C value="4.999" /> + <D value="0.022368" /> + <E value="-0.000020298" /> + <Tmin units="K" value="126.58" /> + <Tmax units="K" value="366.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55624" /> + <B value="-676.34" /> + <C value="13.207" /> + <D value="-0.0001363" /> + <E value="2.6321E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12419" /> + <B value="-105.76" /> + <C value="-38.365" /> + <D value="4383.1" /> + <E value="-10749" /> + <Tmin units="K" value="250.72" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.2288" /> + <B value="846.65" /> + <C value="-0.18612" /> + <D value="-0.0000022383" /> + <E value="2" /> + <Tmin units="K" value="248.15" /> + <Tmax units="K" value="353.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000009078" /> + <B value="0.495" /> + <C value="355.78" /> + <D value="10.622" /> + <Tmin units="K" value="130.73" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.040815" /> + <B value="4.4808" /> + <C value="-1.5434" /> + <D value="-0.00050494" /> + <E value="-0.0000017671" /> + <Tmin units="K" value="130.73" /> + <Tmax units="K" value="344.95" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0076653" /> + <B value="0.48521" /> + <C value="479.72" /> + <D value="658190" /> + <Tmin units="K" value="344.96" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0093168" /> + <B value="26.403" /> + <C value="-3.0884" /> + <D value="0.00036246" /> + <E value="-0.0000065372" /> + <Tmin units="K" value="130.73" /> + <Tmax units="K" value="532.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="44724" /> + <B value="-68.661" /> + <C value="1.4378" /> + <D value="-0.0017998" /> + <E value="6.8702E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.957" /> + <B value="2887.5" /> + <C value="-38.834" /> + <Tmin units="K" value="319.7" /> + <Tmax units="K" value="477.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.3777" /> + <B value="-0.03038" /> + <C value="0.00003135" /> + <Tmin units="K" value="248.15" /> + <Tmax units="K" value="353.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.31812" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.081712E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="320.5659" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.53959" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0432" /> +<SpecificGravity name="Specific gravity" units="_" value="0.752065" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23217" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.113042" /> +<UniquacR name="UNIQUAC r" units="_" value="3.97" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.01" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001461" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.1464" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2346" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16057.17" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1131" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="78" value="4" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="96-37-7" /> +<Smiles name="SMILES" value="C1(C)CCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1151" /> +<CompoundID name="Name" value="Cyclohexanol" /> +<StructureFormula name="Structure" value="-CH(OH)(CH2)4CH2-" /> +<Family name="Family" value="47" /> +<CriticalTemperature name="Critical temperature" units="K" value="650.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4260000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.322" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="434" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="296.6" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="296.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="76.4997" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.159" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.105751" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.369047" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.601E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06484" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.862E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.095E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="327700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1783000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.70742" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.4639E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.987" /> + <B value="-0.004344" /> + <Tmin units="K" value="118.64" /> + <Tmax units="K" value="296.6" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.90826" /> + <B value="0.27716" /> + <C value="650.1" /> + <D value="0.30685" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="631.49" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-31.63718" /> + <B value="-3989.985" /> + <C value="9.013268" /> + <D value="-0.0000126698" /> + <E value="2" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="650.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.128838E+07" /> + <B value="0.392061" /> + <C value="-2.168338" /> + <D value="5.552036" /> + <E value="-3.376933" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="631.49" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-7568.9" /> + <B value="1079.5" /> + <C value="-5.8888" /> + <D value="0.020493" /> + <E value="-0.000021735" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="260" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-69485" /> + <B value="774.7" /> + <C value="4.4167" /> + <D value="0.025384" /> + <E value="-0.000022994" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="434" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82477" /> + <B value="-807.95" /> + <C value="13.526" /> + <D value="-0.00028702" /> + <E value="2.5016E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21842" /> + <B value="-283.51" /> + <C value="-60.937" /> + <D value="-15490" /> + <E value="3379.6" /> + <Tmin units="K" value="325.05" /> + <Tmax units="K" value="1992" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-437.51" /> + <B value="22529" /> + <C value="63.787" /> + <D value="-0.000049001" /> + <E value="2" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="520.08" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.1528E-08" /> + <B value="0.83387" /> + <C value="90.96" /> + <D value="4936.6" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.075187" /> + <B value="-249.81" /> + <C value="-0.16784" /> + <D value="-0.0068233" /> + <E value="0.0000026882" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="563.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0030349" /> + <B value="0.6097" /> + <C value="669.35" /> + <D value="478820" /> + <Tmin units="K" value="434" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.026687" /> + <B value="-3.1724" /> + <C value="-2.4129" /> + <D value="-0.00081796" /> + <E value="-0.0000016257" /> + <Tmin units="K" value="289.35" /> + <Tmax units="K" value="631.49" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-55496.57" /> + <B value="720.9032" /> + <C value="-0.408358" /> + <D value="0.0000822993" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.352" /> + <B value="2624.4" /> + <C value="-136.7" /> + <Tmin units="K" value="393.5" /> + <Tmax units="K" value="575.68" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="19.441" /> + <B value="-0.10551" /> + <C value="0.000099651" /> + <Tmin units="K" value="296.6" /> + <Tmax units="K" value="520.08" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3377" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.623128E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="305.6995" /> +<RacketParameter name="Rackett parameter" units="_" value="0.24" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="2.33694" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0456" /> +<SpecificGravity name="Specific gravity" units="_" value="0.961934" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5296" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104294" /> +<UniquacR name="UNIQUAC r" units="_" value="4.27" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.51" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-2.208" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.514148" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23672.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104294" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="5" /> + <group id="79" value="1" /> + <group id="81" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-93-0" /> +<Smiles name="SMILES" value="OC1CCCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="14" /> +<CompoundID name="Name" value="2,2-dimethylbutane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)3" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="488.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3080000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3591" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="322.87" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="174.28" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="174.28" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="4.0748" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13373" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.233" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.476E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13770" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06824" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.83E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.8468E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8745000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="358340" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="579100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.8342" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.8411E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.998" /> + <B value="-0.0069098" /> + <Tmin units="K" value="69.71" /> + <Tmax units="K" value="174.28" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.68727" /> + <B value="0.26184" /> + <C value="489.01" /> + <D value="0.26217" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="489" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.2252" /> + <B value="-6117.857" /> + <C value="-11.25759" /> + <D value="0.0000123761" /> + <E value="2" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="489" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.850808E+07" /> + <B value="1.595989" /> + <C value="-1.437803" /> + <D value="0.0287957" /> + <E value="0.293443" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="472.44" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19150" /> + <B value="1973.9" /> + <C value="-19.068" /> + <D value="0.10881" /> + <E value="-0.0001861" /> + <Tmin units="K" value="12.86" /> + <Tmax units="K" value="167.68" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="117360" /> + <B value="-28.344" /> + <C value="9.2143" /> + <D value="0.0086854" /> + <E value="-0.00000596" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="322.88" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73375" /> + <B value="-521.55" /> + <C value="12.775" /> + <D value="0.00038975" /> + <E value="-1.1854E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19877" /> + <B value="-197.24" /> + <C value="-29.493" /> + <D value="-899.68" /> + <E value="-190.18" /> + <Tmin units="K" value="244.37" /> + <Tmax units="K" value="1954.92" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="22.562" /> + <B value="-455.85" /> + <C value="-5.0804" /> + <D value="-5.7101E-07" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="322.88" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9362E-07" /> + <B value="0.68259" /> + <C value="102.35" /> + <D value="-10.082" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038291" /> + <B value="4.8824" /> + <C value="-1.6311" /> + <D value="-0.00047294" /> + <E value="-0.0000023877" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="322.89" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018521" /> + <B value="0.9549" /> + <C value="83.825" /> + <D value="174320" /> + <Tmin units="K" value="322.88" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012433" /> + <B value="29.735" /> + <C value="-3.2504" /> + <D value="0.00031415" /> + <E value="-0.0000057433" /> + <Tmin units="K" value="174.28" /> + <Tmax units="K" value="472.44" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="25002" /> + <B value="324.75" /> + <C value="0.40334" /> + <D value="-0.00068536" /> + <E value="2.7995E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.782" /> + <B value="2690.4" /> + <C value="-32.326" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="439.31" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-3.3309" /> + <B value="-0.018831" /> + <C value="0.00001104" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="322.88" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.366863" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.326557E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="294.0381" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.0743" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0475" /> +<SpecificGravity name="Specific gravity" units="_" value="0.65323" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.23385" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.133712" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4983" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.932" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006195" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.31834" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.23385" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13771.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.133712" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-83-2" /> +<Smiles name="SMILES" value="CC(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="15" /> +<CompoundID name="Name" value="2,3-dimethylbutane" /> +<StructureFormula name="Structure" value="(CH3)2CHCH(CH3)2" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="499.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3130000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3576" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="331.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="145.19" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="145.19" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0152127" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13117" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.248" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.636E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14300" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06824" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.62E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.768E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3125000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="365920" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="799100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85804" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.84761E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.428" /> + <B value="-0.008415" /> + <Tmin units="K" value="58.08" /> + <Tmax units="K" value="145.19" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.67999" /> + <B value="0.25932" /> + <C value="500.01" /> + <D value="0.25836" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="500" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="76.80058" /> + <B value="-5679.218" /> + <C value="-8.443302" /> + <D value="7.93783E-06" /> + <E value="2" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="500" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.7443E+07" /> + <B value="0.91932" /> + <C value="-0.91329" /> + <D value="0.50392" /> + <E value="-0.089442" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="481.33" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-21392" /> + <B value="2002.6" /> + <C value="-18.844" /> + <D value="0.11065" /> + <E value="-0.00021726" /> + <Tmin units="K" value="17.2" /> + <Tmax units="K" value="136.07" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="126350" /> + <B value="-53.429" /> + <C value="8.8794" /> + <D value="0.010279" /> + <E value="-0.0000080841" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="331.13" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="46722" /> + <B value="-391.59" /> + <C value="12.599" /> + <D value="0.00056088" /> + <E value="-1.7583E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20289" /> + <B value="-208.43" /> + <C value="-28.236" /> + <D value="-12822" /> + <E value="38509" /> + <Tmin units="K" value="295.95" /> + <Tmax units="K" value="1999.72" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="6.9204" /> + <B value="231.1" /> + <C value="-2.7393" /> + <D value="-1.3079E-07" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="331.13" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.8449E-07" /> + <B value="0.52371" /> + <C value="291.92" /> + <D value="-3199.1" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.05308" /> + <B value="-5.5491" /> + <C value="-1.4118" /> + <D value="-0.0011735" /> + <E value="-7.4229E-07" /> + <Tmin units="K" value="140" /> + <Tmax units="K" value="331.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000032078" /> + <B value="1.1749" /> + <C value="-107.52" /> + <D value="129270" /> + <Tmin units="K" value="331.13" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013057" /> + <B value="15.542" /> + <C value="-3.0183" /> + <D value="-0.0004395" /> + <E value="-0.0000046347" /> + <Tmin units="K" value="145.19" /> + <Tmax units="K" value="481.33" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18408" /> + <B value="618.2" /> + <C value="-0.30739" /> + <D value="0.000022699" /> + <E value="2.5609E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.905" /> + <B value="2797" /> + <C value="-32.946" /> + <Tmin units="K" value="300.4" /> + <Tmax units="K" value="443.98" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.7621" /> + <B value="-0.029455" /> + <C value="0.000029461" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="331.13" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.361" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.40238E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="289.0044" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2694" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.02497" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0473" /> +<SpecificGravity name="Specific gravity" units="_" value="0.665168" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2477" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13105" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4982" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.848" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004579" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.01856" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.24754" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14352.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13105" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-29-8" /> +<Smiles name="SMILES" value="CC(C)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="11" /> +<CompoundID name="Name" value="N-hexane" /> +<StructureFormula name="Structure" value="CH3(CH2)4CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="507.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3025000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.368" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="341.88" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="177.83" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="177.83" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.901695" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13159" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.297" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.769E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06826" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.64E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.6694E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-66340" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="388740" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.308E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93264" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.8551E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.657" /> + <B value="-0.004653" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="177.86" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.55661" /> + <B value="0.23506" /> + <C value="507.6" /> + <D value="0.24183" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="507.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="71.56625" /> + <B value="-5848.968" /> + <C value="-7.46028" /> + <D value="0.0000050823" /> + <E value="2" /> + <Tmin units="K" value="174.15" /> + <Tmax units="K" value="507.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.086241E+07" /> + <B value="-1.014854" /> + <C value="4.97802" /> + <D value="-6.266175" /> + <E value="2.685532" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="493.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-24158" /> + <B value="1979.3" /> + <C value="-14.888" /> + <D value="0.068541" /> + <E value="-0.0001167" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="177.86" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="155690" /> + <B value="5.9137" /> + <C value="7.3123" /> + <D value="0.013809" /> + <E value="-0.0000093814" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94649" /> + <B value="-698.41" /> + <C value="13.164" /> + <D value="-0.00011992" /> + <E value="2.9719E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25955" /> + <B value="-274.01" /> + <C value="-26.704" /> + <D value="-1514.2" /> + <E value="-624.88" /> + <Tmin units="K" value="184" /> + <Tmax units="K" value="1775.9" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-62.582" /> + <B value="2308.7" /> + <C value="8.5085" /> + <D value="-0.000019741" /> + <E value="2" /> + <Tmin units="K" value="174.65" /> + <Tmax units="K" value="406.08" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.3843E-07" /> + <B value="0.62082" /> + <C value="239.17" /> + <D value="-260.6" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.12682" /> + <B value="-1.5015" /> + <C value="-1.0467" /> + <D value="-0.00088709" /> + <E value="-9.3679E-07" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="370" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-569.52" /> + <B value="0.7943" /> + <C value="-1.1379E+09" /> + <D value="-8.2055E+09" /> + <Tmin units="K" value="339.09" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.10385" /> + <B value="-14.131" /> + <C value="-1.6676" /> + <D value="-0.0015618" /> + <E value="8.4369E-07" /> + <Tmin units="K" value="177.83" /> + <Tmax units="K" value="493.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="73425" /> + <B value="-1.3802" /> + <C value="1.1891" /> + <D value="-0.0015227" /> + <E value="5.9232E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.746" /> + <B value="2711.8" /> + <C value="-47.914" /> + <Tmin units="K" value="304.74" /> + <Tmax units="K" value="455.53" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.4168" /> + <B value="-0.034217" /> + <C value="0.000039014" /> + <Tmin units="K" value="174.65" /> + <Tmax units="K" value="406.08" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3682" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.611036E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="274.2893" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2635" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0479" /> +<SpecificGravity name="Specific gravity" units="_" value="0.662664" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3007" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.131306" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4998" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.856" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.856" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.007459" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2927" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14870.79" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1316" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-54-3" /> +<Smiles name="SMILES" value="CCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="12" /> +<CompoundID name="Name" value="2-methylpentane" /> +<StructureFormula name="Structure" value="CH3CH2CH2CH(CH3)2" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="497.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3010000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3667" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="333.4" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="119.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="119.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000206558" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13289" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.278" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.784E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14400" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06825" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.63E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.7455E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5338000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380890" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6268000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95879" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.84915E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.67" /> + <B value="-0.010749" /> + <Tmin units="K" value="47.82" /> + <Tmax units="K" value="119.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.657" /> + <B value="0.25467" /> + <C value="497.71" /> + <D value="0.26808" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="497.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="77.6873" /> + <B value="-5802.911" /> + <C value="-8.543267" /> + <D value="7.871718E-06" /> + <E value="2" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="497.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.724E+07" /> + <B value="0.784961" /> + <C value="-0.571271" /> + <D value="0.114935" /> + <E value="0.0796185" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="477.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16692" /> + <B value="1658.2" /> + <C value="-10.279" /> + <D value="0.040384" /> + <E value="-0.000049521" /> + <Tmin units="K" value="18" /> + <Tmax units="K" value="119.53" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137510" /> + <B value="-55.266" /> + <C value="8.2006" /> + <D value="0.013273" /> + <E value="-0.00001165" /> + <Tmin units="K" value="103.56" /> + <Tmax units="K" value="333.41" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="70761" /> + <B value="-504.8" /> + <C value="12.795" /> + <D value="0.00029839" /> + <E value="-9.4564E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20379" /> + <B value="-202.65" /> + <C value="-31.838" /> + <D value="492.86" /> + <E value="-3834.6" /> + <Tmin units="K" value="248.73" /> + <Tmax units="K" value="1989.8" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.416" /> + <B value="938.41" /> + <C value="0.18259" /> + <D value="4.2586E-07" /> + <E value="2" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="333.41" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000020458" /> + <B value="0.38326" /> + <C value="542.64" /> + <D value="-1147.6" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.099248" /> + <B value="3.6931" /> + <C value="-1.2881" /> + <D value="-0.00063949" /> + <E value="-0.0000011122" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="389.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000056887" /> + <B value="1.0953" /> + <C value="-66.761" /> + <D value="139530" /> + <Tmin units="K" value="333.41" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015522" /> + <B value="7.9529" /> + <C value="-2.8734" /> + <D value="-0.0008781" /> + <E value="-0.0000036183" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="477.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="17427" /> + <B value="385.95" /> + <C value="0.25974" /> + <D value="-0.0005678" /> + <E value="2.4129E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.737" /> + <B value="2653.5" /> + <C value="-45.343" /> + <Tmin units="K" value="298.67" /> + <Tmax units="K" value="437.99" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.1171" /> + <B value="-0.062164" /> + <C value="0.00009219" /> + <Tmin units="K" value="119.55" /> + <Tmax units="K" value="333.41" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3677" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.51431E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.9927" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2581" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.45339" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.048" /> +<SpecificGravity name="Specific gravity" units="_" value="0.656507" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2791" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.132931" /> +<UniquacR name="UNIQUAC r" units="_" value="4.499" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.852" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003898" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.85782" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2791" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14417.6" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.132931" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-83-5" /> +<Smiles name="SMILES" value="CC(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="13" /> +<CompoundID name="Name" value="3-methylpentane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)CH2CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="504.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3120000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3667" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="336.4" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="110.251" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="110.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="4.13745E-07" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13062" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.273" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.695E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14680" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06825" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.63E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.72E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3420000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="383000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5303200" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0567" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.85137E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.818" /> + <B value="-0.011634" /> + <Tmin units="K" value="44.1" /> + <Tmax units="K" value="110.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.64191" /> + <B value="0.2518" /> + <C value="504.61" /> + <D value="0.25114" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="504.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="103.3869" /> + <B value="-6792.289" /> + <C value="-12.56583" /> + <D value="0.0000127267" /> + <E value="2" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="504.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.261039E+07" /> + <B value="1.021512" /> + <C value="-0.656827" /> + <D value="-0.222599" /> + <E value="0.294618" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="483.84" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16129" /> + <B value="1666.4" /> + <C value="-9.7944" /> + <D value="0.031943" /> + <E value="-0.0000041663" /> + <Tmin units="K" value="15.63" /> + <Tmax units="K" value="110.25" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="124870" /> + <B value="37.47" /> + <C value="8.4986" /> + <D value="0.010489" /> + <E value="-0.0000074005" /> + <Tmin units="K" value="79.81" /> + <Tmax units="K" value="336.43" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66323" /> + <B value="-479.35" /> + <C value="12.713" /> + <D value="0.00041058" /> + <E value="-1.3725E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2197" /> + <B value="-311.6" /> + <C value="-21.56" /> + <D value="108.65" /> + <E value="-1264.8" /> + <Tmin units="K" value="252.2" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-4.4466" /> + <B value="561.39" /> + <C value="-0.97496" /> + <D value="-4.1525E-07" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="336.42" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000014857" /> + <B value="0.42502" /> + <C value="455.77" /> + <D value="119.73" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.013685" /> + <B value="32.912" /> + <C value="-2.24" /> + <D value="0.00097964" /> + <E value="-0.0000056292" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="402" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000050178" /> + <B value="1.1143" /> + <C value="-67.556" /> + <D value="138050" /> + <Tmin units="K" value="336.42" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013421" /> + <B value="7.9798" /> + <C value="-2.865" /> + <D value="-0.00092552" /> + <E value="-0.0000040501" /> + <Tmin units="K" value="110.25" /> + <Tmax units="K" value="483.84" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="3600.2" /> + <B value="92.648" /> + <C value="0.060696" /> + <D value="-0.00013403" /> + <E value="5.737E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.831" /> + <B value="2755" /> + <C value="-40.41" /> + <Tmin units="K" value="304.91" /> + <Tmax units="K" value="442.33" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.2793" /> + <B value="-0.02952" /> + <C value="0.00003287" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="336.42" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.36333" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.342884E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="307.5203" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2575" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.3701" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0473" /> +<SpecificGravity name="Specific gravity" units="_" value="0.667684" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2741" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.130633" /> +<UniquacR name="UNIQUAC r" units="_" value="4.499" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.852" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.009786" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.7417" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.275" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14871.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.130633" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="96-14-0" /> +<Smiles name="SMILES" value="CCC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1203" /> +<CompoundID name="Name" value="Triethylene glycol" /> +<StructureFormula name="Structure" value="HOCH2CH2OCH2CH2OCH2CH2OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="769.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.443" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.23" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="561.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="265.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="265.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000327262" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="150.173" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.134127" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.755952" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.71E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25710" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.97E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08486" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.22E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.251E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.86E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="556500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.82E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.6" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.2498E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.6467" /> + <B value="-0.0040367" /> + <Tmin units="K" value="106.38" /> + <Tmax units="K" value="265.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60697" /> + <B value="0.26444" /> + <C value="769.5" /> + <D value="0.24805" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="769.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-148.0973" /> + <B value="-1446.895" /> + <C value="26.95817" /> + <D value="-0.0000266538" /> + <E value="2" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="769.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.392895E+08" /> + <B value="1.422819" /> + <C value="-1.625802" /> + <D value="1.207667" /> + <E value="-0.563316" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="769.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7555" /> + <B value="958.48" /> + <C value="-1.8743" /> + <D value="0.0048051" /> + <E value="-0.0000054467" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="265.95" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="234210" /> + <B value="-89.741" /> + <C value="10.328" /> + <D value="0.0058089" /> + <E value="-0.0000030565" /> + <Tmin units="K" value="265.79" /> + <Tmax units="K" value="666.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88442" /> + <B value="-417.2" /> + <C value="12.845" /> + <D value="0.00037163" /> + <E value="-1.3999E-07" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26304" /> + <B value="-239.99" /> + <C value="-308.91" /> + <D value="-754640" /> + <E value="1516300" /> + <Tmin units="K" value="384.75" /> + <Tmax units="K" value="1950" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-354.9911" /> + <B value="16471.68" /> + <C value="54.55389" /> + <D value="-0.0481353" /> + <E value="1" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="615.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.2508E-08" /> + <B value="0.8077" /> + <C value="134.01" /> + <D value="-6653.4" /> + <Tmin units="K" value="265.8" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.089806" /> + <B value="0.43077" /> + <C value="-1.6802" /> + <D value="0.0024003" /> + <E value="-0.0000033612" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="666.48" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000048035" /> + <B value="1.4025" /> + <C value="164.43" /> + <D value="15114" /> + <Tmin units="K" value="199.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.053881" /> + <B value="-24.705" /> + <C value="-1.9439" /> + <D value="-0.00084717" /> + <E value="-3.9189E-07" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="548.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="14259" /> + <B value="713.43" /> + <C value="-0.4134" /> + <D value="0.000089194" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.58412" /> + <B value="-10424.37" /> + <C value="-5.193019" /> + <Tmin units="K" value="268" /> + <Tmax units="K" value="769" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.583" /> + <B value="3555.2" /> + <C value="-168.11" /> + <Tmin units="K" value="463.15" /> + <Tmax units="K" value="689.99" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="12.563" /> + <B value="-0.071122" /> + <C value="0.000060989" /> + <Tmin units="K" value="265.95" /> + <Tmax units="K" value="615.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.463689" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.297988E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="253.1291" /> +<RacketParameter name="Rackett parameter" units="_" value="0.224225" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.18" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0853" /> +<SpecificGravity name="Specific gravity" units="_" value="1.12845" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.758714" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.134187" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5342" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.12" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.758714" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23437.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.134187" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="26" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="4" /> + <group id="14" value="2" /> + <group id="28" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="21" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="26" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="4" /> + <group id="14" value="2" /> + <group id="25" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="112-27-6" /> +<Smiles name="SMILES" value="OCCOCCOCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1706" /> +<CompoundID name="Name" value="Triethylamine" /> +<StructureFormula name="Structure" value="(C2H5)3N" /> +<Family name="Family" value="35" /> +<CriticalTemperature name="Critical temperature" units="K" value="535" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.39" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="362.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="158.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="158.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0106462" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="101.192" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13996" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.316193" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.73E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15170" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07603" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.064E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.58E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.141E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="405400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8520000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0865" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.0405E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.511" /> + <B value="-0.0073745" /> + <Tmin units="K" value="63.38" /> + <Tmax units="K" value="158.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.74443" /> + <B value="0.28147" /> + <C value="535" /> + <D value="0.29639" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="515.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.5632" /> + <B value="-7670.939" /> + <C value="-13.23524" /> + <D value="8.526035E-06" /> + <E value="2" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="535.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.6361E+07" /> + <B value="1.8179" /> + <C value="-4.3508" /> + <D value="5.0206" /> + <E value="-2.0828" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="515.32" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="197480" /> + <Tmin units="K" value="293" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-68176" /> + <B value="-83.963" /> + <C value="12.887" /> + <D value="-0.00053012" /> + <E value="0.0000014554" /> + <Tmin units="K" value="172.06" /> + <Tmax units="K" value="362.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118700" /> + <B value="-798.83" /> + <C value="13.439" /> + <D value="-0.00026576" /> + <E value="5.0253E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23952" /> + <B value="-295.39" /> + <C value="-29.513" /> + <D value="-868.33" /> + <E value="-1051.4" /> + <Tmin units="K" value="267.5" /> + <Tmax units="K" value="1872.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.1405" /> + <B value="722.62" /> + <C value="-0.37234" /> + <D value="-0.0000014417" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="359.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.6298E-07" /> + <B value="0.63337" /> + <C value="296.37" /> + <D value="-2057.9" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.073124" /> + <B value="-11.318" /> + <C value="-1.1721" /> + <D value="-0.001404" /> + <E value="-1.7908E-07" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="483.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013191" /> + <B value="0.98598" /> + <C value="87.622" /> + <D value="150050" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013624" /> + <B value="18.483" /> + <C value="-2.9718" /> + <D value="-0.00033783" /> + <E value="-0.0000042148" /> + <Tmin units="K" value="158.45" /> + <Tmax units="K" value="515.32" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="38089" /> + <B value="333.32" /> + <C value="0.48166" /> + <D value="-0.00083411" /> + <E value="3.4863E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.736" /> + <B value="2807.5" /> + <C value="-56.935" /> + <Tmin units="K" value="321.01" /> + <Tmax units="K" value="475.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-2.4562" /> + <B value="-0.026558" /> + <C value="0.000027095" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="359.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.40259" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.771002E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="285.1725" /> +<RacketParameter name="Rackett parameter" units="_" value="0.262814" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="134.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.90597" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0526" /> +<SpecificGravity name="Specific gravity" units="_" value="0.73294" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.31959" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.139672" /> +<UniquacR name="UNIQUAC r" units="_" value="5.01" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.26" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5972" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.316157" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15176.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.139672" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="36" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="36" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="35" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="121-44-8" /> +<Smiles name="SMILES" value="CCN(CC)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="502" /> +<CompoundID name="Name" value="Toluene" /> +<StructureFormula name="Structure" value="(C6H5)CH3" /> +<Family name="Family" value="16" /> +<CriticalTemperature name="Critical temperature" units="K" value="591.75" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4108000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.316" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="383.79" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="178.18" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="178.18" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0475285" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="92.141" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10687" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.264" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.472E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05951" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.42E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="5.017E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.222E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="320990" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6636000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.94689" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.734E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8605" /> + <B value="0.013514" /> + <Tmin units="K" value="93.15" /> + <Tmax units="K" value="178.18" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.89799" /> + <B value="0.27359" /> + <C value="591.75" /> + <D value="0.30006" /> + <Tmin units="K" value="163.1" /> + <Tmax units="K" value="589.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="32.89891" /> + <B value="-5013.81" /> + <C value="-1.348918" /> + <D value="-1.869928E-06" /> + <E value="2" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="592.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3752E+07" /> + <B value="0.50341" /> + <C value="0.24755" /> + <D value="-0.72898" /> + <E value="0.37794" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="569.98" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13924" /> + <B value="1776.9" /> + <C value="-16.369" /> + <D value="0.074493" /> + <E value="-0.00011377" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="178.18" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28291" /> + <B value="48.171" /> + <C value="10.912" /> + <D value="0.0020542" /> + <E value="8.7875E-07" /> + <Tmin units="K" value="178.1" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47225" /> + <B value="-565.85" /> + <C value="12.856" /> + <D value="0.000005535" /> + <E value="-1.998E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18928" /> + <B value="-219.15" /> + <C value="-45.645" /> + <D value="1631.9" /> + <E value="-13947" /> + <Tmin units="K" value="254" /> + <Tmax units="K" value="1775" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-152.84" /> + <B value="5644.6" /> + <C value="22.826" /> + <D value="-0.000040987" /> + <E value="2" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="383.78" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.5581E-07" /> + <B value="0.49514" /> + <C value="307.82" /> + <D value="1891.6" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.072922" /> + <B value="-23.153" /> + <C value="-1.0277" /> + <D value="-0.0017074" /> + <E value="3.6787E-07" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="474.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000006541" /> + <B value="1.4227" /> + <C value="190.97" /> + <D value="21890" /> + <Tmin units="K" value="383.78" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014261" /> + <B value="19.666" /> + <C value="-2.7922" /> + <D value="-0.00035188" /> + <E value="-0.0000037637" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="569.98" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-43647.49" /> + <B value="603.542" /> + <C value="-0.399451" /> + <D value="0.000104382" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.864" /> + <B value="3019.2" /> + <C value="-60.13" /> + <Tmin units="K" value="355.37" /> + <Tmax units="K" value="526.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="4.3267" /> + <B value="-0.064947" /> + <C value="0.000084431" /> + <Tmin units="K" value="178.18" /> + <Tmax units="K" value="383.78" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.31369" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.283707E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="319.761" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2646" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="111.48" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.58961" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0435" /> +<SpecificGravity name="Specific gravity" units="_" value="0.870044" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2651" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10685" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9228" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.968" /> +<UniquacQP name="UNIQUAC q'" units="_" value="2.968" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005125" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2132" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2591" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18245.86" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1068" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="12" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="5" /> + <group id="11" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="12" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="11" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-88-3" /> +<Smiles name="SMILES" value="c1ccccc1(C)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1183" /> +<CompoundID name="Name" value="M-cresol" /> +<StructureFormula name="Structure" value="CH3(C6H4)OH" /> +<Family name="Family" value="48" /> +<CriticalTemperature name="Critical temperature" units="K" value="705.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4560000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.312" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.241" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="475.38" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="285.39" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="285.39" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="5.86242" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="108.14" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10499" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.452" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.87E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23900" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06503" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.323E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.019E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="356040" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.0707E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.16481" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.52783E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="1.0425" /> + <B value="0.033348" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="285.39" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.76595" /> + <B value="0.25907" /> + <C value="705.86" /> + <D value="0.2605" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="705.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.16" /> + <B value="-12586" /> + <C value="-17.327" /> + <D value="0.0000073113" /> + <E value="2" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="705.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.4557E+07" /> + <B value="0.36419" /> + <C value="1.602" /> + <D value="-2.5634" /> + <E value="1.0947" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="705.85" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8624" /> + <B value="1322.8" /> + <C value="-8.6572" /> + <D value="0.031074" /> + <E value="-0.000035842" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="285.39" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62676" /> + <B value="-205.39" /> + <C value="12.221" /> + <D value="0.0027125" /> + <E value="-0.0000038975" /> + <Tmin units="K" value="283" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58129" /> + <B value="-537.86" /> + <C value="12.936" /> + <D value="-0.000090368" /> + <E value="1.797E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18861" /> + <B value="-374.13" /> + <C value="-74.545" /> + <D value="-19672" /> + <E value="24912" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-1098.989" /> + <B value="45628.63" /> + <C value="168.1502" /> + <D value="-0.000185183" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="564.68" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4432E-07" /> + <B value="0.74376" /> + <C value="166.32" /> + <D value="-45.138" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10478" /> + <B value="-476.78" /> + <C value="0.8844" /> + <D value="-0.0090128" /> + <E value="0.0000031516" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="475.43" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016795" /> + <B value="0.9362" /> + <C value="585.89" /> + <D value="24552" /> + <Tmin units="K" value="475.43" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.037429" /> + <B value="67.939" /> + <C value="-2.7738" /> + <D value="0.00028133" /> + <E value="-0.0000016386" /> + <Tmin units="K" value="285.39" /> + <Tmax units="K" value="683.72" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="23954" /> + <B value="227.87" /> + <C value="0.66042" /> + <D value="-0.0011161" /> + <E value="4.8581E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.829242" /> + <B value="-2500" /> + <C value="-15" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.349" /> + <B value="3668.1" /> + <C value="-101.91" /> + <Tmin units="K" value="425" /> + <Tmax units="K" value="635" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="10.702" /> + <B value="-0.065218" /> + <C value="0.000050873" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="564.68" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.342" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.980332E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="274.6595" /> +<RacketParameter name="Rackett parameter" units="_" value="0.241" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="117.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.28602" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0461" /> +<SpecificGravity name="Specific gravity" units="_" value="1.03693" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.45399" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104996" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7567" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.888" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.33197" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.45" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24080.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104996" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-39-4" /> +<Smiles name="SMILES" value="c1(O)cc(C)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1182" /> +<CompoundID name="Name" value="O-cresol" /> +<StructureFormula name="Structure" value="CH3(C6H4)OH" /> +<Family name="Family" value="48" /> +<CriticalTemperature name="Critical temperature" units="K" value="697.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.282" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.243" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="464.17" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="304.19" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="304.19" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="65.3261" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="108.14" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10364" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.435" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.787E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06503" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.2857E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.543E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="352590" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.582E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2881" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.528E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="4.5708" /> + <B value="0.019375" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="307.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1115" /> + <B value="0.30952" /> + <C value="697.6" /> + <D value="0.31161" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="676.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="140.51" /> + <B value="-11819" /> + <C value="-17.163" /> + <D value="0.0000087043" /> + <E value="2" /> + <Tmin units="K" value="303.15" /> + <Tmax units="K" value="697.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.9721E+07" /> + <B value="1.0333" /> + <C value="0.08043" /> + <D value="-1.2193" /> + <E value="0.58124" /> + <Tmin units="K" value="304.19" /> + <Tmax units="K" value="697.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8031.4" /> + <B value="1109.1" /> + <C value="-6.0897" /> + <D value="0.022423" /> + <E value="-0.000027975" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="304.19" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="146600" /> + <B value="-116.23" /> + <C value="11.009" /> + <D value="0.0034596" /> + <E value="-0.0000033446" /> + <Tmin units="K" value="304.19" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="64367" /> + <B value="-535.92" /> + <C value="12.871" /> + <D value="-0.000033383" /> + <E value="-2.2759E-09" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19264" /> + <B value="-372.93" /> + <C value="-69.055" /> + <D value="-19860" /> + <E value="28563" /> + <Tmin units="K" value="313.15" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-455.0775" /> + <B value="20670.83" /> + <C value="67.87773" /> + <D value="-0.0000660983" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="558.04" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.7371E-08" /> + <B value="0.80775" /> + <C value="98.538" /> + <D value="-0.0034513" /> + <Tmin units="K" value="304.19" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.065471" /> + <B value="92.351" /> + <C value="-2.8415" /> + <D value="0.0012245" /> + <E value="-0.0000029956" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="464.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018648" /> + <B value="0.9302" /> + <C value="709.37" /> + <D value="-0.0036596" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0094371" /> + <B value="291.18" /> + <C value="-4.9944" /> + <D value="0.0057186" /> + <E value="-0.0000083653" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="697.55" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="23912" /> + <B value="217.36" /> + <C value="0.71039" /> + <D value="-0.0011838" /> + <E value="5.1458E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-10.30921" /> + <B value="-5750" /> + <C value="-34.5" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.629" /> + <B value="3891.6" /> + <C value="-79.086" /> + <Tmin units="K" value="419.41" /> + <Tmax units="K" value="625" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="8.2341" /> + <B value="-0.06124" /> + <C value="0.000056109" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="558.04" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.33928" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.682421E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.7063" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="117.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.4627" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0458" /> +<SpecificGravity name="Specific gravity" units="_" value="1.03606" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.43299" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104368" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7567" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.888" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.2512" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.433455" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23397.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104368" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="95-48-7" /> +<Smiles name="SMILES" value="c1(O)c(C)cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1184" /> +<CompoundID name="Name" value="P-cresol" /> +<StructureFormula name="Structure" value="CH3(C6H4)OH" /> +<Family name="Family" value="48" /> +<CriticalTemperature name="Critical temperature" units="K" value="704.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5150000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.277" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="475.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="307.93" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="307.93" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="34.4658" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="108.14" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.105" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.51" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.762E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24030" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06503" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.2535E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.166E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="350750" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.2707E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.5401" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.52256E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.671" /> + <B value="2.0813E-16" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.94818" /> + <B value="0.2877" /> + <C value="704.66" /> + <D value="0.2873" /> + <Tmin units="K" value="307.89" /> + <Tmax units="K" value="704.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="236.9207" /> + <B value="-17215.31" /> + <C value="-31.28645" /> + <D value="0.0000163766" /> + <E value="2" /> + <Tmin units="K" value="307.93" /> + <Tmax units="K" value="704.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.3617E+08" /> + <B value="1.404" /> + <C value="0.8091" /> + <D value="-3.6055" /> + <E value="2.0268" /> + <Tmin units="K" value="307.93" /> + <Tmax units="K" value="704.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8780.1" /> + <B value="1223.4" /> + <C value="-7.2115" /> + <D value="0.025844" /> + <E value="-0.000031593" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="307.93" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="142400" /> + <B value="625.27" /> + <C value="3.2944" /> + <D value="0.02818" /> + <E value="-0.000027958" /> + <Tmin units="K" value="307.93" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58748" /> + <B value="-529.02" /> + <C value="12.887" /> + <D value="-0.0000351" /> + <E value="-1.6131E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19347" /> + <B value="-378.82" /> + <C value="-72.032" /> + <D value="-21261" /> + <E value="30195" /> + <Tmin units="K" value="313.15" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-820.7853" /> + <B value="35522.87" /> + <C value="124.3969" /> + <D value="-0.000127538" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="563.72" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4308E-07" /> + <B value="0.74508" /> + <C value="159.9" /> + <D value="-24.834" /> + <Tmin units="K" value="307.93" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.061771" /> + <B value="-123.88" /> + <C value="-1.1823" /> + <D value="-0.0033339" /> + <E value="0.0000010151" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="475.13" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016735" /> + <B value="0.93839" /> + <C value="592.49" /> + <D value="25704" /> + <Tmin units="K" value="475.13" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.051662" /> + <B value="10.481" /> + <C value="-2.2269" /> + <D value="-0.00060182" /> + <E value="-6.5093E-07" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="683.77" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-37249.74" /> + <B value="691.7826" /> + <C value="-0.559108" /> + <D value="0.000190677" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.853943" /> + <B value="-2500" /> + <C value="-15" /> + <Tmin units="K" value="249.7056" /> + <Tmax units="K" value="419.7056" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.566" /> + <B value="3833.1" /> + <C value="-93.483" /> + <Tmin units="K" value="425" /> + <Tmax units="K" value="633.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="11.503" /> + <B value="-0.069766" /> + <C value="0.000057848" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="563.72" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.34907" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.610035E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="286.6801" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="117.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-3.0397" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0463" /> +<SpecificGravity name="Specific gravity" units="_" value="1.03031" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.50498" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.104957" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7567" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.888" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="7.2058" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.508" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23827.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.104957" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-44-5" /> +<Smiles name="SMILES" value="c1(O)ccc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="138" /> +<CompoundID name="Name" value="Methylcyclohexane" /> +<StructureFormula name="Structure" value="(C6H11)CH3" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="572.19" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3471000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.368" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.09" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="146.58" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="146.58" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000152251" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12835" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.235" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.643E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07046" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.87E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.548E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.733E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="343300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6751000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.25714E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.429" /> + <B value="-0.0085395" /> + <Tmin units="K" value="58.63" /> + <Tmax units="K" value="146.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54994" /> + <B value="0.23476" /> + <C value="572.19" /> + <D value="0.25237" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="572.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="84.02524" /> + <B value="-6720.084" /> + <C value="-9.367446" /> + <D value="6.892527E-06" /> + <E value="2" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="572.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3741E+07" /> + <B value="0.65698" /> + <C value="0.0050875" /> + <D value="-0.53082" /> + <E value="0.29149" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="572.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13069" /> + <B value="1384.8" /> + <C value="-9.1718" /> + <D value="0.036062" /> + <E value="-0.000031442" /> + <Tmin units="K" value="12" /> + <Tmax units="K" value="146.58" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121540" /> + <B value="-7.0302" /> + <C value="8.197" /> + <D value="0.012761" /> + <E value="-0.000010388" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="320" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82902" /> + <B value="-804.58" /> + <C value="13.697" /> + <D value="-0.00042977" /> + <E value="1.1051E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20875" /> + <B value="-247.9" /> + <C value="-33.881" /> + <D value="-2750.8" /> + <E value="4328.8" /> + <Tmin units="K" value="286" /> + <Tmax units="K" value="1828" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.411" /> + <B value="1214.3" /> + <C value="0.0090457" /> + <D value="-0.0000000327" /> + <E value="2" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="457.68" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.5256E-07" /> + <B value="0.52942" /> + <C value="310.39" /> + <D value="23.825" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.035771" /> + <B value="-249.64" /> + <C value="0.10904" /> + <D value="-0.0066567" /> + <E value="0.0000013937" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="374.08" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000074754" /> + <B value="1.119" /> + <C value="613.15" /> + <D value="22882" /> + <Tmin units="K" value="374.08" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0071052" /> + <B value="37.192" /> + <C value="-3.2268" /> + <D value="0.0007377" /> + <E value="-0.0000068537" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="572.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="26174" /> + <B value="153.3" /> + <C value="1.1328" /> + <D value="-0.0015625" /> + <E value="6.1228E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.844" /> + <B value="3088.6" /> + <C value="-42.601" /> + <Tmin units="K" value="344.14" /> + <Tmax units="K" value="510.93" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.6248" /> + <B value="-0.050338" /> + <C value="0.000057219" /> + <Tmin units="K" value="146.58" /> + <Tmax units="K" value="457.68" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3709" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.492807E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="326.3914" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2699" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.82199" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0497" /> +<SpecificGravity name="Specific gravity" units="_" value="0.772427" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2371" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12834" /> +<UniquacR name="UNIQUAC r" units="_" value="4.72" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.776" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.776" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000172" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.8218" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2421" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16016.26" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1283" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="78" value="5" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-87-2" /> +<Smiles name="SMILES" value="C1CCCCC1(C)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="107" /> +<CompoundID name="Name" value="Ethylcyclopentane" /> +<StructureFormula name="Structure" value="(C5H9)CH2CH3" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="569.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3397000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.375" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="376.59" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="134.71" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="134.71" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.71437E-06" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12883" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.27" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.734E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0704" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.87E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.269E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.48E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="378300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6869700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.92806" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.2839E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.431" /> + <B value="-0.0092953" /> + <Tmin units="K" value="53.88" /> + <Tmax units="K" value="134.71" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72259" /> + <B value="0.26996" /> + <C value="569.5" /> + <D value="0.2784" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="546.62" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="95.769" /> + <B value="-7366.4" /> + <C value="-11.099" /> + <D value="0.0000081014" /> + <E value="2" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="569.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.78221E+07" /> + <B value="0.856257" /> + <C value="-0.338119" /> + <D value="-0.391894" /> + <E value="0.299953" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="546.62" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12482" /> + <B value="1503.5" /> + <C value="-7.4405" /> + <D value="0.0091338" /> + <E value="0.000058554" /> + <Tmin units="K" value="12.14" /> + <Tmax units="K" value="126.86" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="128880" /> + <B value="403.43" /> + <C value="3.1567" /> + <D value="0.031507" /> + <E value="-0.000033176" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="301.82" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="61352" /> + <B value="-623.48" /> + <C value="13.275" /> + <D value="-0.000068613" /> + <E value="9.3089E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21463" /> + <B value="-224.87" /> + <C value="-41.025" /> + <D value="-7128.8" /> + <E value="10923" /> + <Tmin units="K" value="284.75" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-3.6105" /> + <B value="709.69" /> + <C value="-1.12" /> + <D value="8.8328E-07" /> + <E value="2" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="378.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000021783" /> + <B value="0.38064" /> + <C value="577.64" /> + <D value="269.9" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.019932" /> + <B value="6.51" /> + <C value="-1.7114" /> + <D value="-0.0004148" /> + <E value="-0.0000019629" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="376.62" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0047981" /> + <B value="0.52948" /> + <C value="335.74" /> + <D value="590020" /> + <Tmin units="K" value="376.62" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016425" /> + <B value="10.598" /> + <C value="-2.7862" /> + <D value="-0.00069695" /> + <E value="-0.0000029932" /> + <Tmin units="K" value="134.71" /> + <Tmax units="K" value="546.62" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="48615" /> + <B value="-0.39909" /> + <C value="1.4556" /> + <D value="-0.0018703" /> + <E value="0.0000007197" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.962" /> + <B value="3131.9" /> + <C value="-44.732" /> + <Tmin units="K" value="343.06" /> + <Tmax units="K" value="510.93" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.4246" /> + <B value="-0.029561" /> + <C value="0.000030457" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="378.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.374" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.504581E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="329.2419" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.33548" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0503" /> +<SpecificGravity name="Specific gravity" units="_" value="0.769565" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2689" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.128749" /> +<UniquacR name="UNIQUAC r" units="_" value="4.72" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.776" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002891" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.69675" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.271548" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16339.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.128749" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="78" value="4" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1640-89-7" /> +<Smiles name="SMILES" value="C1(CC)CCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="234" /> +<CompoundID name="Name" value="1-heptene" /> +<StructureFormula name="Structure" value="CH2CH(CH2)4CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="537.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2920000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.409" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="366.79" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="154.12" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="154.12" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00186" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14177" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.343" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.083E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15310" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.075" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.046E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.289E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.482E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="425200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.264E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0461" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.3499E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.448" /> + <B value="-0.0076501" /> + <Tmin units="K" value="61.65" /> + <Tmax units="K" value="154.27" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.26107" /> + <B value="0.16952" /> + <C value="537.3" /> + <D value="0.1874" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="536.53" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.9184" /> + <B value="-7605.67" /> + <C value="-13.43227" /> + <D value="0.0000123163" /> + <E value="2" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="537.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.631368E+07" /> + <B value="1.145386" /> + <C value="-1.731438" /> + <D value="1.615943" /> + <E value="-0.650835" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="517.23" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5969.6" /> + <B value="597.62" /> + <C value="18.112" /> + <D value="-0.2191" /> + <E value="0.0007294" /> + <Tmin units="K" value="11.4" /> + <Tmax units="K" value="142.69" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58419" /> + <B value="89.259" /> + <C value="10.549" /> + <D value="0.0039271" /> + <E value="-8.6181E-07" /> + <Tmin units="K" value="151.79" /> + <Tmax units="K" value="430" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94067" /> + <B value="-609.56" /> + <C value="13.043" /> + <D value="0.000046316" /> + <E value="-2.1105E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20796" /> + <B value="-241.14" /> + <C value="-48.774" /> + <D value="3433.8" /> + <E value="-14358" /> + <Tmin units="K" value="255" /> + <Tmax units="K" value="1880.3" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.29" /> + <B value="827.04" /> + <C value="-0.087144" /> + <D value="0.0000001052" /> + <E value="2" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="429.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.4687E-08" /> + <B value="0.81173" /> + <C value="52.725" /> + <D value="1460.7" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038053" /> + <B value="-34.158" /> + <C value="-1.0057" /> + <D value="-0.0023353" /> + <E value="-3.7702E-08" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="433.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000013676" /> + <B value="1.341" /> + <C value="365.19" /> + <D value="6251.8" /> + <Tmin units="K" value="366.79" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010568" /> + <B value="24.026" /> + <C value="-3.0595" /> + <D value="-0.0001793" /> + <E value="-0.0000051634" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="517.23" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="62525" /> + <B value="106.62" /> + <C value="1.0534" /> + <D value="-0.0014615" /> + <E value="5.8492E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.78" /> + <B value="2900.8" /> + <C value="-53.334" /> + <Tmin units="K" value="324.12" /> + <Tmax units="K" value="476.88" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.0377" /> + <B value="-0.035732" /> + <C value="0.000041467" /> + <Tmin units="K" value="154.12" /> + <Tmax units="K" value="429.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.405616" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.755735E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="302.3922" /> +<RacketParameter name="Rackett parameter" units="_" value="0.260462" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.60949" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0531" /> +<SpecificGravity name="Specific gravity" units="_" value="0.70084" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.358" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141709" /> +<UniquacR name="UNIQUAC r" units="_" value="4.9441" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.184" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006221" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2762" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.358" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15313.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141709" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="592-76-7" /> +<Smiles name="SMILES" value="C=CCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="17" /> +<CompoundID name="Name" value="N-heptane" /> +<StructureFormula name="Structure" value="CH3(CH2)5CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="540.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.428" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="371.57" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="182.57" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="182.57" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.182694" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14747" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.35" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.173E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15240" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07849" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.099E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.8765E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8165000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="427980" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.405E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.00313" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.46473E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.1435" /> + <B value="-0.0028756" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="182.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.57043" /> + <B value="0.25304" /> + <C value="540.2" /> + <D value="0.27335" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="540.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="89.80457" /> + <B value="-7084.845" /> + <C value="-10.17918" /> + <D value="7.441708E-06" /> + <E value="2" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="540.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.275764E+07" /> + <B value="-1.051245" /> + <C value="4.601706" /> + <D value="-5.558946" /> + <E value="2.369496" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="540.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20510" /> + <B value="1728.5" /> + <C value="-6.4728" /> + <D value="-0.0018307" /> + <E value="0.000070938" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="182.58" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="134750" /> + <B value="14.937" /> + <C value="10.603" /> + <D value="0.001438" /> + <E value="0.0000036711" /> + <Tmin units="K" value="182.55" /> + <Tmax units="K" value="520" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="109310" /> + <B value="-704.2" /> + <C value="13.352" /> + <D value="-0.00017922" /> + <E value="4.6992E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23983" /> + <B value="-244.66" /> + <C value="-54.176" /> + <D value="2830.8" /> + <E value="-15702" /> + <Tmin units="K" value="264" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-61.08861" /> + <B value="2532.297" /> + <C value="8.091665" /> + <D value="-0.0000152585" /> + <E value="2" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="432.16" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.6134E-08" /> + <B value="0.948" /> + <C value="-37.497" /> + <D value="9005.3" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.083657" /> + <B value="49.111" /> + <C value="-3.4536" /> + <D value="0.0077989" /> + <E value="-0.000025112" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="393.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.076333" /> + <B value="0.38025" /> + <C value="-7539.9" /> + <D value="-2646800" /> + <Tmin units="K" value="339.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.007741" /> + <B value="65.405" /> + <C value="-3.6478" /> + <D value="0.001894" /> + <E value="-0.0000081692" /> + <Tmin units="K" value="182.57" /> + <Tmax units="K" value="540.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="80102" /> + <B value="34.555" /> + <C value="1.2882" /> + <D value="-0.0016684" /> + <E value="6.4603E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.995" /> + <B value="3044.2" /> + <C value="-50.149" /> + <Tmin units="K" value="324.35" /> + <Tmax units="K" value="483.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.018303" /> + <B value="-0.039206" /> + <C value="0.000043234" /> + <Tmin units="K" value="180.15" /> + <Tmax units="K" value="432.16" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.43044" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.048406E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="280.139" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2611" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0549" /> +<SpecificGravity name="Specific gravity" units="_" value="0.686815" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.35069" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.147014" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1742" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.396" /> +<UniquacQP name="UNIQUAC q'" units="_" value="4.396" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003031" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3403" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15230" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1475" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + </ModifiedUnifac> +<CAS name="CAS number" value="142-82-5" /> +<Smiles name="SMILES" value="CCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="601" /> +<CompoundID name="Name" value="Styrene" /> +<StructureFormula name="Structure" value="(C6H5)CHCH2" /> +<Family name="Family" value="18" /> +<CriticalTemperature name="Critical temperature" units="K" value="636" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3840000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.352" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="418.31" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="242.54" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="242.54" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="10.6132" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="104.149" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.115667" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.297097" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.81E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19020" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.33E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06625" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.474E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.139E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="345100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.095E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93739" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.219E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.7167" /> + <B value="-9.6333E-09" /> + <Tmin units="K" value="93.15" /> + <Tmax units="K" value="102.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.57789" /> + <B value="0.23139" /> + <C value="640.77" /> + <D value="0.26351" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="640.76" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="399.8489" /> + <B value="-19017.34" /> + <C value="-58.96286" /> + <D value="0.0000747957" /> + <E value="2" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="636" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.110621E+08" /> + <B value="3.429275" /> + <C value="-6.061051" /> + <D value="4.605581" /> + <E value="-1.408226" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="615.29" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19432" /> + <B value="1905.5" /> + <C value="-18.713" /> + <D value="0.095712" /> + <E value="-0.00015273" /> + <Tmin units="K" value="15.28" /> + <Tmax units="K" value="240.03" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="134310" /> + <B value="-99.916" /> + <C value="9.4935" /> + <D value="0.0058294" /> + <E value="-0.0000013972" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="418.31" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="57806.72" /> + <B value="-550.4249" /> + <C value="12.95376" /> + <D value="-0.0000950882" /> + <E value="2.294759E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21818" /> + <B value="-307.77" /> + <C value="-59.025" /> + <D value="55700" /> + <E value="-203800" /> + <Tmin units="K" value="324" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-24.717" /> + <B value="1824" /> + <C value="1.9977" /> + <D value="-4.7933E-07" /> + <E value="2" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="418.31" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.6968E-08" /> + <B value="0.90482" /> + <C value="-32.023" /> + <D value="10027" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="1273.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.071817" /> + <B value="-30.013" /> + <C value="-1.0262" /> + <D value="-0.0015623" /> + <E value="2.7674E-07" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="598.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.010229" /> + <B value="0.40085" /> + <C value="535.56" /> + <D value="704200" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.014356" /> + <B value="-415.6" /> + <C value="0.14176" /> + <D value="-0.011441" /> + <E value="0.0000063214" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="418.31" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-36913.76" /> + <B value="665.256" /> + <C value="-0.485051" /> + <D value="0.000140879" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.888" /> + <B value="3339.6" /> + <C value="-61.724" /> + <Tmin units="K" value="383" /> + <Tmax units="K" value="553.17" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.77036" /> + <B value="-0.039418" /> + <C value="0.000042054" /> + <Tmin units="K" value="242.54" /> + <Tmax units="K" value="418.31" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.34819" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.758825E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="307.6339" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.38" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0621" /> +<SpecificGravity name="Specific gravity" units="_" value="0.909306" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.24199" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.115667" /> +<UniquacR name="UNIQUAC r" units="_" value="4.37" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.3" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.3" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.01967" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2302" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19015.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.115667" /> +<UnifacVLE name="UNIFAC" > + <group id="5" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="9" value="5" /> + <group id="13" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="5" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="5" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="5" value="1" /> + <group id="9" value="5" /> + <group id="10" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-42-5" /> +<Smiles name="SMILES" value="C=Cc1ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="504" /> +<CompoundID name="Name" value="Ethylbenzene" /> +<StructureFormula name="Structure" value="(C6H5)CH2CH3" /> +<Family name="Family" value="16" /> +<CriticalTemperature name="Critical temperature" units="K" value="617.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3609000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.374" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="409.36" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="178.2" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="178.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00390778" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="106.167" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12308" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.897E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17980" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06974" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.8E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.992E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.3073E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="360630" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9180300" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0026" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.3448E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.465" /> + <B value="-0.007103" /> + <Tmin units="K" value="71.28" /> + <Tmax units="K" value="178.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.66155" /> + <B value="0.25394" /> + <C value="617.21" /> + <D value="0.27883" /> + <Tmin units="K" value="163.1" /> + <Tmax units="K" value="617.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="137.5088" /> + <B value="-9745.069" /> + <C value="-17.34457" /> + <D value="0.0000127987" /> + <E value="2" /> + <Tmin units="K" value="178.2" /> + <Tmax units="K" value="617.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.990732E+07" /> + <B value="0.380483" /> + <C value="1.094304" /> + <D value="-2.185536" /> + <E value="1.1369" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="594.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8883.6" /> + <B value="1417.5" /> + <C value="-10.145" /> + <D value="0.048416" /> + <E value="-0.000088579" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="178.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="131820" /> + <B value="-90.983" /> + <C value="10.031" /> + <D value="0.0026504" /> + <E value="0.0000033965" /> + <Tmin units="K" value="178.17" /> + <Tmax units="K" value="409.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65434" /> + <B value="-619.34" /> + <C value="13.166" /> + <D value="-0.00016412" /> + <E value="4.1529E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23456" /> + <B value="-304.77" /> + <C value="-54.496" /> + <D value="-5921.9" /> + <E value="-7767.5" /> + <Tmin units="K" value="307" /> + <Tmax units="K" value="1967" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.506" /> + <B value="1237.2" /> + <C value="0.52859" /> + <D value="-9.1363E-08" /> + <E value="2" /> + <Tmin units="K" value="178.2" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000016833" /> + <B value="0.39831" /> + <C value="366.45" /> + <D value="23750" /> + <Tmin units="K" value="178.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.026087" /> + <B value="13.301" /> + <C value="-1.6623" /> + <D value="-0.00027844" /> + <E value="-0.0000018214" /> + <Tmin units="K" value="178.2" /> + <Tmax units="K" value="413.1" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000015932" /> + <B value="1.3226" /> + <C value="486.47" /> + <D value="14367" /> + <Tmin units="K" value="409.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012337" /> + <B value="28.706" /> + <C value="-2.9284" /> + <D value="-0.0000060499" /> + <E value="-0.0000040717" /> + <Tmin units="K" value="178.2" /> + <Tmax units="K" value="594.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="37781" /> + <B value="87.95" /> + <C value="1.1344" /> + <D value="-0.0016027" /> + <E value="0.0000006556" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197605" /> + <B value="-1500" /> + <C value="-9" /> + <Tmin units="K" value="278.5945" /> + <Tmax units="K" value="448.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.113" /> + <B value="3424.2" /> + <C value="-52.199" /> + <Tmin units="K" value="370.3" /> + <Tmax units="K" value="554.84" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0993" /> + <B value="-0.043006" /> + <C value="0.000049165" /> + <Tmin units="K" value="178.2" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3702" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.677111E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="328.9612" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="132" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.58093" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0504" /> +<SpecificGravity name="Specific gravity" units="_" value="0.870033" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3048" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.122763" /> +<UniquacR name="UNIQUAC r" units="_" value="4.6" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.51" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.51" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004227" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2097" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2936" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17979.95" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1231" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="5" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="5" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-41-4" /> +<Smiles name="SMILES" value="c1ccccc1(CC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="506" /> +<CompoundID name="Name" value="M-xylene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="617" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3541000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.375" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="412.34" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="225.3" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="225.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.18019" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="106.167" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12347" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.327" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.937E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07066" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.732E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.1876E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="358540" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.157E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0367" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.3318E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.9327" /> + <B value="0.00073817" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="225.3" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.68902" /> + <B value="0.26086" /> + <C value="617" /> + <D value="0.27479" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="617" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.968" /> + <B value="-8164.7" /> + <C value="-11.269" /> + <D value="0.0000072101" /> + <E value="2" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="617.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9562E+07" /> + <B value="0.67841" /> + <C value="-0.38938" /> + <D value="0.0061115" /> + <E value="0.10219" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="617" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-25435" /> + <B value="2467.9" /> + <C value="-25.474" /> + <D value="0.12997" /> + <E value="-0.0002333" /> + <Tmin units="K" value="14.62" /> + <Tmax units="K" value="225.3" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="127090" /> + <B value="-62.999" /> + <C value="9.3762" /> + <D value="0.0068549" /> + <E value="-0.0000032778" /> + <Tmin units="K" value="217" /> + <Tmax units="K" value="540.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62092" /> + <B value="-572.21" /> + <C value="12.975" /> + <D value="0.000062577" /> + <E value="-3.7811E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.04628" /> + <B value="237.59" /> + <C value="-144.13" /> + <D value="5318.3" /> + <E value="-22675" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.362" /> + <B value="1141.4" /> + <C value="0.37182" /> + <D value="-3.9423E-07" /> + <E value="2" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2954E-08" /> + <B value="0.8097" /> + <C value="14.386" /> + <D value="8844.3" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="1273.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.021158" /> + <B value="-27.324" /> + <C value="-1.2663" /> + <D value="-0.0016664" /> + <E value="-3.6744E-07" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="413.1" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2.8001E-09" /> + <B value="2.4298" /> + <C value="-575.12" /> + <D value="122260" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081275" /> + <B value="86.069" /> + <C value="-3.5983" /> + <D value="0.0020602" /> + <E value="-0.0000069588" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="617" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="33275" /> + <B value="145.81" /> + <C value="0.8805" /> + <D value="-0.0012502" /> + <E value="4.9953E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.301" /> + <B value="3581.9" /> + <C value="-45.994" /> + <Tmin units="K" value="371" /> + <Tmax units="K" value="555.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.65909" /> + <B value="-0.033111" /> + <C value="0.000034785" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.37312" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.807103E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="311.2272" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2593" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="132" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.55541" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0502" /> +<SpecificGravity name="Specific gravity" units="_" value="0.866882" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.32699" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.123391" /> +<UniquacR name="UNIQUAC r" units="_" value="4.66" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.54" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.54" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005645" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.002" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3045" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18041.31" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1235" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-38-3" /> +<Smiles name="SMILES" value="c1(C)cc(C)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="505" /> +<CompoundID name="Name" value="O-xylene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="630.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3732000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.37" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="417.59" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="247.98" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="247.98" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="21.842" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="106.167" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12125" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.312" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.836E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18390" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07066" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.908E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.22E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="353830" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.36E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.03316" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.333E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.582" /> + <B value="-0.0039991" /> + <Tmin units="K" value="203.1" /> + <Tmax units="K" value="248" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.69962" /> + <B value="0.26143" /> + <C value="630.3" /> + <D value="0.27365" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="630.3" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="88.08217" /> + <B value="-7844.793" /> + <C value="-9.738423" /> + <D value="5.713756E-06" /> + <E value="2" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="630.33" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6979E+07" /> + <B value="1.259" /> + <C value="-1.849" /> + <D value="1.5198" /> + <E value="-0.50455" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="612" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12409" /> + <B value="1322.1" /> + <C value="-6.4842" /> + <D value="0.018683" /> + <E value="-0.000013938" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="247.98" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="134490" /> + <B value="-170.61" /> + <C value="10.247" /> + <D value="0.0049096" /> + <E value="-0.0000031727" /> + <Tmin units="K" value="247.8" /> + <Tmax units="K" value="473.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73986" /> + <B value="-589.13" /> + <C value="12.936" /> + <D value="0.000080122" /> + <E value="-4.5074E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18068" /> + <B value="-139.72" /> + <C value="-79.094" /> + <D value="-34596" /> + <E value="63013" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.059" /> + <B value="1251.7" /> + <C value="-0.076438" /> + <D value="0.000001254" /> + <E value="2" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="418.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.783E-08" /> + <B value="0.82039" /> + <C value="-1.2715" /> + <D value="13072" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="1273.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.018751" /> + <B value="-22.77" /> + <C value="-1.3391" /> + <D value="-0.0014281" /> + <E value="-6.1692E-07" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="417.58" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000059387" /> + <B value="1.356" /> + <C value="-206" /> + <D value="65058" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011942" /> + <B value="49.212" /> + <C value="-3.1236" /> + <D value="0.00059647" /> + <E value="-0.0000045152" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="610.18" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="27346" /> + <B value="283.89" /> + <C value="0.41481" /> + <D value="-0.00069301" /> + <E value="2.7754E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.955809" /> + <B value="-1300" /> + <C value="-7.8" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.286" /> + <B value="3609.8" /> + <C value="-47.763" /> + <Tmin units="K" value="381.4" /> + <Tmax units="K" value="563.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.10974" /> + <B value="-0.03518" /> + <C value="0.000036077" /> + <Tmin units="K" value="247.98" /> + <Tmax units="K" value="418.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.36733" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.653221E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="335.9706" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2633" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="132" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.66585" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.05" /> +<SpecificGravity name="Specific gravity" units="_" value="0.883145" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3118" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.121145" /> +<UniquacR name="UNIQUAC r" units="_" value="4.66" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.54" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.54" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006569" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.1646" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2904" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18389.04" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1212" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="95-47-6" /> +<Smiles name="SMILES" value="c1(C)ccccc1(C)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="507" /> +<CompoundID name="Name" value="P-xylene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="616.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3511000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.378" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="411.53" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="286.41" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="286.41" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="575.533" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="106.167" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12393" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.322" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.831E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17910" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07066" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.803E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.214E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="352165" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.711E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0563" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.333E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.9" /> + <B value="-0.021882" /> + <Tmin units="K" value="273.25" /> + <Tmax units="K" value="286.41" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.67752" /> + <B value="0.25887" /> + <C value="616.2" /> + <D value="0.27596" /> + <Tmin units="K" value="286.41" /> + <Tmax units="K" value="616.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.352" /> + <B value="-8082.1" /> + <C value="-11.197" /> + <D value="0.0000072605" /> + <E value="2" /> + <Tmin units="K" value="282.99" /> + <Tmax units="K" value="616.23" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.6332E+07" /> + <B value="0.37965" /> + <C value="0.42395" /> + <D value="-0.85683" /> + <E value="0.43704" /> + <Tmin units="K" value="286.41" /> + <Tmax units="K" value="616.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19759" /> + <B value="1635.7" /> + <C value="-9.6261" /> + <D value="0.031794" /> + <E value="-0.000036966" /> + <Tmin units="K" value="19.11" /> + <Tmax units="K" value="286.41" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63084" /> + <B value="-343.38" /> + <C value="13.438" /> + <D value="-0.0033851" /> + <E value="0.0000045592" /> + <Tmin units="K" value="286.4" /> + <Tmax units="K" value="600" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62397" /> + <B value="-585.6" /> + <C value="13.025" /> + <D value="0.0000037921" /> + <E value="-1.7044E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.06505" /> + <B value="248.78" /> + <C value="-160.39" /> + <D value="115610" /> + <E value="-382400" /> + <Tmin units="K" value="338.9" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-23.916" /> + <B value="1499.8" /> + <C value="2.0719" /> + <D value="-0.0000037065" /> + <E value="2" /> + <Tmin units="K" value="286.41" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.4281E-08" /> + <B value="0.95421" /> + <C value="-91.329" /> + <D value="17547" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1273.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.00066881" /> + <B value="-122.94" /> + <C value="-0.60875" /> + <D value="-0.0037322" /> + <E value="9.7446E-07" /> + <Tmin units="K" value="286.41" /> + <Tmax units="K" value="413.1" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000001261" /> + <B value="1.8916" /> + <C value="-453.43" /> + <D value="111720" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0080188" /> + <B value="66.097" /> + <C value="-3.4878" /> + <D value="0.0018353" /> + <E value="-0.0000068516" /> + <Tmin units="K" value="273.1" /> + <Tmax units="K" value="616.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34197" /> + <B value="123.96" /> + <C value="0.98194" /> + <D value="-0.0013905" /> + <E value="5.6006E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.717467" /> + <B value="-1150" /> + <C value="-6.9" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.116" /> + <B value="3447.8" /> + <C value="-51.968" /> + <Tmin units="K" value="370.2" /> + <Tmax units="K" value="553" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.8388" /> + <B value="-0.025762" /> + <C value="0.000023732" /> + <Tmin units="K" value="286.41" /> + <Tmax units="K" value="413.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.374" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.825207E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="310.8236" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2589" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="132" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.89953" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0503" /> +<SpecificGravity name="Specific gravity" units="_" value="0.864229" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.32159" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.123921" /> +<UniquacR name="UNIQUAC r" units="_" value="4.66" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.54" /> +<UniquacQP name="UNIQUAC q'" units="_" value="3.54" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.010556" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.7717" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2969" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17939.04" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.124" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="12" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="11" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-42-3" /> +<Smiles name="SMILES" value="c1(C)ccc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="140" /> +<CompoundID name="Name" value="Ethylcyclohexane" /> +<StructureFormula name="Structure" value="(C6H11)CH2CH3" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="609.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3040000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.43" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="404.945" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="161.839" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="161.839" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000357389" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.143036" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.245525" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.932E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16340" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08069" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.022E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.715E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.955E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="382600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8334100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.82185" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.87051E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.986" /> + <B value="-0.0068877" /> + <Tmin units="K" value="64.74" /> + <Tmax units="K" value="161.84" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61774" /> + <B value="0.26525" /> + <C value="609.15" /> + <D value="0.28064" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="609.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="80.60435" /> + <B value="-7221.846" /> + <C value="-8.661516" /> + <D value="4.619539E-06" /> + <E value="2" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="609.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.1066E+07" /> + <B value="1.1095" /> + <C value="-1.6401" /> + <D value="1.5232" /> + <E value="-0.54256" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="609.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13926" /> + <B value="1604.5" /> + <C value="-10.433" /> + <D value="0.036407" /> + <E value="-0.000012874" /> + <Tmin units="K" value="12" /> + <Tmax units="K" value="156" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="106540" /> + <B value="50.724" /> + <C value="9.3758" /> + <D value="0.0085193" /> + <E value="-0.0000058679" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="404.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="99579" /> + <B value="-799.66" /> + <C value="13.811" /> + <D value="-0.00043634" /> + <E value="1.1487E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24249" /> + <B value="-292.83" /> + <C value="-55.328" /> + <D value="-12007" /> + <E value="19757" /> + <Tmin units="K" value="304.57" /> + <Tmax units="K" value="1948.58" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.531" /> + <B value="1686" /> + <C value="1.7093" /> + <D value="-0.0000001282" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="404.94" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.2871E-07" /> + <B value="0.57053" /> + <C value="258.88" /> + <D value="-2237.2" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.040212" /> + <B value="3.9673" /> + <C value="-1.6044" /> + <D value="-0.00049691" /> + <E value="-0.0000012623" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="404.94" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000062751" /> + <B value="1.1219" /> + <C value="488.85" /> + <D value="45648" /> + <Tmin units="K" value="404.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.007744" /> + <B value="40.259" /> + <C value="-3.2447" /> + <D value="0.0006801" /> + <E value="-0.0000057319" /> + <Tmin units="K" value="161.84" /> + <Tmax units="K" value="609.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-60082.24" /> + <B value="864.6654" /> + <C value="-0.464047" /> + <D value="0.0000830984" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.544" /> + <B value="3077.4" /> + <C value="-63.681" /> + <Tmin units="K" value="367.48" /> + <Tmax units="K" value="538.52" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.2715" /> + <B value="-0.048749" /> + <C value="0.000057505" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="404.94" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.42269" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.157986E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="303.0179" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.20684" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0564" /> +<SpecificGravity name="Specific gravity" units="_" value="0.790679" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.24966" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.143117" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3944" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.316" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.03518" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2426" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16360" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.143117" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="12" value="1" /> + <group id="13" value="5" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="78" value="5" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1678-91-7" /> +<Smiles name="SMILES" value="C1CCCCC1(CC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="114" /> +<CompoundID name="Name" value="N-propylcyclopentane" /> +<StructureFormula name="Structure" value="(C5H9)CH2CH2CH3" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="596" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3020000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.428" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="404.11" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="155.81" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="155.81" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000458874" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.145193" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.326642" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.135E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08062" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.022E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.481E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.344E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.003E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.89356E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.906" /> + <B value="-0.0070521" /> + <Tmin units="K" value="62.32" /> + <Tmax units="K" value="155.81" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.63061" /> + <B value="0.26934" /> + <C value="596" /> + <D value="0.28169" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="572.83" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="95.39512" /> + <B value="-7846.538" /> + <C value="-10.93845" /> + <D value="7.332031E-06" /> + <E value="2" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="596" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.088104E+07" /> + <B value="1.477689" /> + <C value="-1.919309" /> + <D value="1.219865" /> + <E value="-0.332624" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="572.83" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-21119" /> + <B value="1855.5" /> + <C value="-9.5485" /> + <D value="0.012148" /> + <E value="0.000065366" /> + <Tmin units="K" value="20.68" /> + <Tmax units="K" value="155.81" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121270" /> + <B value="281.76" /> + <C value="6.7151" /> + <D value="0.017545" /> + <E value="-0.000016082" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="404.11" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82387" /> + <B value="-676.01" /> + <C value="13.514" /> + <D value="-0.00019546" /> + <E value="4.9854E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2479" /> + <B value="-262.92" /> + <C value="-60.711" /> + <D value="-16273" /> + <E value="25758" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.725" /> + <B value="1601.8" /> + <C value="1.7512" /> + <D value="2.3108E-07" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="404.11" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000028167" /> + <B value="0.32978" /> + <C value="562.31" /> + <D value="4948.1" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.033741" /> + <B value="2.5308" /> + <C value="-1.6237" /> + <D value="-0.00058186" /> + <E value="-0.0000013118" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="404.11" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000098309" /> + <B value="1.0636" /> + <C value="611.41" /> + <D value="33175" /> + <Tmin units="K" value="404.11" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014846" /> + <B value="15.619" /> + <C value="-2.8681" /> + <D value="-0.00048241" /> + <E value="-0.0000031204" /> + <Tmin units="K" value="155.81" /> + <Tmax units="K" value="572.83" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-64605.14" /> + <B value="897.217" /> + <C value="-0.586513" /> + <D value="0.000162009" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.961" /> + <B value="3302.2" /> + <C value="-54.096" /> + <Tmin units="K" value="358.15" /> + <Tmax units="K" value="526.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.393" /> + <B value="-0.045558" /> + <C value="0.000054398" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="404.11" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.43959" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.048406E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="309.076" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0573" /> +<SpecificGravity name="Specific gravity" units="_" value="0.779333" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.34698" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.145193" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3944" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.316" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.012036" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.27189" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16393.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.145193" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="12" value="1" /> + <group id="13" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="78" value="4" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2040-96-2" /> +<Smiles name="SMILES" value="C1CCCC1(CCC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="27" /> +<CompoundID name="Name" value="N-octane" /> +<StructureFormula name="Structure" value="CH3(CH2)6CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="568.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2490000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.492" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="398.82" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="216.38" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="216.38" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.1083" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16353" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.397" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.546E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08872" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.234E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.0875E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.6E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="467230" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.074E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.99752" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07415E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.3409" /> + <B value="-0.0031515" /> + <Tmin units="K" value="133.15" /> + <Tmax units="K" value="216.38" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.4436" /> + <B value="0.23818" /> + <C value="568.77" /> + <D value="0.25171" /> + <Tmin units="K" value="216.38" /> + <Tmax units="K" value="568.76" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.46069" /> + <B value="-7578.199" /> + <C value="-9.657211" /> + <D value="5.664818E-06" /> + <E value="2" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="568.74" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.509104E+07" /> + <B value="0.906328" /> + <C value="-0.61829" /> + <D value="0.0251605" /> + <E value="0.114898" /> + <Tmin units="K" value="216.38" /> + <Tmax units="K" value="568.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-23993" /> + <B value="1947.3" /> + <C value="-8.5369" /> + <D value="0.013403" /> + <E value="0.000020934" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="216.37" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="184080" /> + <B value="362.58" /> + <C value="6.1268" /> + <D value="0.015908" /> + <E value="-0.000010697" /> + <Tmin units="K" value="216.37" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="123360" /> + <B value="-700.1" /> + <C value="13.486" /> + <D value="-0.00019118" /> + <E value="4.5401E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22234" /> + <B value="-247.06" /> + <C value="-83.099" /> + <D value="9339.9" /> + <E value="-40370" /> + <Tmin units="K" value="256" /> + <Tmax units="K" value="1990.66" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-67.06275" /> + <B value="2937.699" /> + <C value="8.939458" /> + <D value="-0.0000146474" /> + <E value="2" /> + <Tmin units="K" value="211.15" /> + <Tmax units="K" value="454.96" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2215E-09" /> + <B value="1.1166" /> + <C value="-127.08" /> + <D value="17623" /> + <Tmin units="K" value="216.38" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.03316" /> + <B value="17.841" /> + <C value="-1.6367" /> + <D value="-0.000047737" /> + <E value="-0.0000026501" /> + <Tmin units="K" value="216.38" /> + <Tmax units="K" value="398.83" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-8968.5" /> + <B value="0.84408" /> + <C value="-2.7564E+10" /> + <D value="-6.5097E+10" /> + <Tmin units="K" value="339" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010282" /> + <B value="15.557" /> + <C value="-3.0383" /> + <D value="-0.00026764" /> + <E value="-0.0000044265" /> + <Tmin units="K" value="216.38" /> + <Tmax units="K" value="568.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="89996" /> + <B value="41.431" /> + <C value="1.4759" /> + <D value="-0.0019237" /> + <E value="7.4664E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.909" /> + <B value="3157.8" /> + <C value="-62.156" /> + <Tmin units="K" value="344.31" /> + <Tmax units="K" value="510.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.23434" /> + <B value="-0.034984" /> + <C value="0.000035201" /> + <Tmin units="K" value="211.15" /> + <Tmax units="K" value="454.96" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.49042" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.452013E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="286.8637" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2567" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.58036" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.062" /> +<SpecificGravity name="Specific gravity" units="_" value="0.705377" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3998" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.163455" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8486" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.936" /> +<UniquacQP name="UNIQUAC q'" units="_" value="4.936" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000821" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.2075" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3992" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15445.57" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.163455" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="6" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-65-9" /> +<Smiles name="SMILES" value="CCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="40" /> +<CompoundID name="Name" value="2,2,3-trimethylpentane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH(CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="563.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2730000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.436" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="382.99" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160.89" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160.89" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0021759" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16043" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.298" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.913E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14690" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08869" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.252E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1995E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.7726E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="423880" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8619000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.99028" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06754E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9338" /> + <B value="-0.0061647" /> + <Tmin units="K" value="64.36" /> + <Tmax units="K" value="160.89" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53892" /> + <B value="0.263" /> + <C value="563.51" /> + <D value="0.24185" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="563.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.50671" /> + <B value="-7031.238" /> + <C value="-9.863302" /> + <D value="7.128886E-06" /> + <E value="2" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="563.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.030131E+07" /> + <B value="1.053957" /> + <C value="-0.826185" /> + <D value="0.00124096" /> + <E value="0.214352" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="542.31" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="170570" /> + <B value="-194.18" /> + <C value="8.4382" /> + <D value="0.017272" /> + <E value="-0.000019404" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="383" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="45546" /> + <B value="-344.09" /> + <C value="12.853" /> + <D value="0.00059243" /> + <E value="-1.8071E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26813" /> + <B value="-335.1" /> + <C value="-52.252" /> + <D value="-7705.4" /> + <E value="11664" /> + <Tmin units="K" value="281.75" /> + <Tmax units="K" value="1800" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.9806" /> + <B value="1118.5" /> + <C value="-0.42179" /> + <D value="0.000001606" /> + <E value="2" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="383" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.6777E-07" /> + <B value="0.5509" /> + <C value="223.7" /> + <D value="10.797" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.050146" /> + <B value="3.605" /> + <C value="-1.5994" /> + <D value="-0.00051269" /> + <E value="-0.0000013443" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="383" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000016836" /> + <B value="1.25" /> + <C value="-167.06" /> + <D value="132290" /> + <Tmin units="K" value="383" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015221" /> + <B value="12.964" /> + <C value="-2.9325" /> + <D value="-0.00061856" /> + <E value="-0.000002993" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="542.31" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-37332" /> + <B value="898.15" /> + <C value="-0.53928" /> + <D value="0.00011981" /> + <E value="1.1807E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.851" /> + <B value="3143.8" /> + <C value="-45.907" /> + <Tmin units="K" value="340.92" /> + <Tmax units="K" value="504.02" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.8115" /> + <B value="-0.055178" /> + <C value="0.000068762" /> + <Tmin units="K" value="160.89" /> + <Tmax units="K" value="383" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.4679" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.327233E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="264.9302" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.5705" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.06" /> +<SpecificGravity name="Specific gravity" units="_" value="0.718651" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.29649" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.160344" /> +<UniquacR name="UNIQUAC r" units="_" value="5.85" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.94" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001434" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2584" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2975" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14768.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.160344" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="564-02-3" /> +<Smiles name="SMILES" value="CC(C)(C)C(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="41" /> +<CompoundID name="Name" value="2,2,4-trimethylpentane" /> +<StructureFormula name="Structure" value="(CH3)3CCH2CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="543.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2570000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4697" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="372.39" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165.777" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165.777" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0170695" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16607" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.091E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14080" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08869" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.252E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.2401E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.394E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="422960" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9196000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97675" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06528E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.773" /> + <B value="-0.0058781" /> + <Tmin units="K" value="66.31" /> + <Tmax units="K" value="165.78" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.48523" /> + <B value="0.24924" /> + <C value="543.9" /> + <D value="0.25602" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="543.89" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.71044" /> + <B value="-6701.601" /> + <C value="-9.312194" /> + <D value="6.808451E-06" /> + <E value="2" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="543.89" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.633E+07" /> + <B value="0.37451" /> + <C value="-0.066775" /> + <D value="-0.010135" /> + <E value="0.080832" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="543.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="3861.3" /> + <B value="1005.9" /> + <C value="-1.0592" /> + <D value="0.0042173" /> + <E value="-0.0000083422" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="165.79" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="159470" /> + <B value="-380.54" /> + <C value="12.372" /> + <D value="-0.00044236" /> + <E value="0.0000034887" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="520" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84635" /> + <B value="-470.35" /> + <C value="13.011" /> + <D value="0.00041124" /> + <E value="-1.2926E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26688" /> + <B value="-321.67" /> + <C value="-47.437" /> + <D value="-5317.2" /> + <E value="7275.9" /> + <Tmin units="K" value="271.9" /> + <Tmax units="K" value="1771" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.241" /> + <B value="1365.6" /> + <C value="1.8379" /> + <D value="-0.0000051189" /> + <E value="2" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="541.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9933E-07" /> + <B value="0.67222" /> + <C value="163.02" /> + <D value="-5306.3" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.044744" /> + <B value="-42.414" /> + <C value="-1.7361" /> + <D value="-0.0023225" /> + <E value="-0.0000040597" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="372.39" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000011401" /> + <B value="1.3632" /> + <C value="286.23" /> + <D value="6065.2" /> + <Tmin units="K" value="355.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0097592" /> + <B value="31.944" /> + <C value="-3.3103" /> + <D value="0.0003744" /> + <E value="-0.0000053994" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="543.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="3192.8" /> + <B value="640.7" /> + <C value="0.055291" /> + <D value="-0.0004627" /> + <E value="2.1776E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.714" /> + <B value="2972" /> + <C value="-48.851" /> + <Tmin units="K" value="327.85" /> + <Tmax units="K" value="488.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.727" /> + <B value="-0.025461" /> + <C value="0.000019917" /> + <Tmin units="K" value="165.78" /> + <Tmax units="K" value="541.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.47894" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.106578E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="301.9995" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.38564" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0608" /> +<SpecificGravity name="Specific gravity" units="_" value="0.694955" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3045" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.165452" /> +<UniquacR name="UNIQUAC r" units="_" value="5.85" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.94" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004045" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.82187" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3033" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14050.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.165452" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="540-84-1" /> +<Smiles name="SMILES" value="CC(C)(C)CC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="42" /> +<CompoundID name="Name" value="2,3,3-trimethylpentane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)C(CH3)2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="573.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2820000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4551" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="387.92" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="172.22" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="172.22" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0168197" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15815" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.291" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.96E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08869" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.252E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1845E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.828E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="427020" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="857720" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91681" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06876E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9997" /> + <B value="-0.0058029" /> + <Tmin units="K" value="68.89" /> + <Tmax units="K" value="172.22" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.56592" /> + <B value="0.26622" /> + <C value="573.5" /> + <D value="0.26429" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="573.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.87517" /> + <B value="-6894.749" /> + <C value="-9.15013" /> + <D value="6.430758E-06" /> + <E value="2" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="573.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.838161E+07" /> + <B value="1.059379" /> + <C value="-1.234692" /> + <D value="0.816701" /> + <E value="-0.225175" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="573.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="0" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="217000" /> + <B value="82.075" /> + <C value="1.8853" /> + <D value="0.036678" /> + <E value="-0.000031911" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="320" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="48585" /> + <B value="-365.95" /> + <C value="12.926" /> + <D value="0.00051631" /> + <E value="-1.5846E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26872" /> + <B value="-341.85" /> + <C value="-55.056" /> + <D value="-7881.5" /> + <E value="10783" /> + <Tmin units="K" value="286.75" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.941" /> + <B value="1191.2" /> + <C value="-0.045562" /> + <D value="-0.0000023087" /> + <E value="2" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="452.22" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.2493E-07" /> + <B value="0.49302" /> + <C value="371.93" /> + <D value="-89.774" /> + <Tmin units="K" value="387.91" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.040193" /> + <B value="3.6823" /> + <C value="-1.645" /> + <D value="-0.00052834" /> + <E value="-0.0000014091" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="387.91" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000018829" /> + <B value="1.2378" /> + <C value="-181.1" /> + <D value="146480" /> + <Tmin units="K" value="387.91" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01117" /> + <B value="27.611" /> + <C value="-3.1709" /> + <D value="0.00013513" /> + <E value="-0.0000044446" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="573.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-47609" /> + <B value="980.6" /> + <C value="-0.74331" /> + <D value="0.00033358" /> + <E value="-6.7846E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.868" /> + <B value="3199.9" /> + <C value="-45.369" /> + <Tmin units="K" value="345.13" /> + <Tmax units="K" value="513.19" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.0041" /> + <B value="-0.04624" /> + <C value="0.000049116" /> + <Tmin units="K" value="172.22" /> + <Tmax units="K" value="452.22" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.46322" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.938163E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.5544" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0601" /> +<SpecificGravity name="Specific gravity" units="_" value="0.729041" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.28889" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.158155" /> +<UniquacR name="UNIQUAC r" units="_" value="5.85" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.94" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003849" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2903" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14919.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.158155" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="560-21-4" /> +<Smiles name="SMILES" value="CC(C)C(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="43" /> +<CompoundID name="Name" value="2,3,4-trimethylpentane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH(CH3)CH(CH3)CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="566.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2730000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4562" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="386.62" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="163.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="163.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00303425" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15974" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.316" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.061E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14940" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08869" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.231E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1732E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.9E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="428400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9267560" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0137" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06943E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9934" /> + <B value="-0.006099" /> + <Tmin units="K" value="65.58" /> + <Tmax units="K" value="163.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.44061" /> + <B value="0.23657" /> + <C value="566.41" /> + <D value="0.23009" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="566.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.41936" /> + <B value="-6957.084" /> + <C value="-9.207327" /> + <D value="0.0000063783" /> + <E value="2" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="566.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.6943E+07" /> + <B value="0.86512" /> + <C value="-0.77048" /> + <D value="0.30586" /> + <E value="0.021601" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="545.22" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="39.715" /> + <B value="1634.5" /> + <C value="-9.2594" /> + <D value="0.036339" /> + <E value="-0.000053437" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="169.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108880" /> + <B value="-13.14" /> + <C value="10.55" /> + <D value="0.00536" /> + <E value="-0.0000028819" /> + <Tmin units="K" value="163.63" /> + <Tmax units="K" value="320" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="26624" /> + <B value="-291.65" /> + <C value="12.829" /> + <D value="0.00059553" /> + <E value="-0.0000001821" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27457" /> + <B value="-374.14" /> + <C value="-48.597" /> + <D value="-10331" /> + <E value="20216" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="1807.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-6.3467" /> + <B value="935.74" /> + <C value="-0.76144" /> + <D value="7.5545E-07" /> + <E value="2" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="443.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7868E-07" /> + <B value="0.51422" /> + <C value="325.4" /> + <D value="22.347" /> + <Tmin units="K" value="386.62" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.048086" /> + <B value="3.7835" /> + <C value="-1.6094" /> + <D value="-0.00050636" /> + <E value="-0.0000013704" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="386.62" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000017892" /> + <B value="1.241" /> + <C value="-169.67" /> + <D value="132780" /> + <Tmin units="K" value="386.62" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013874" /> + <B value="14.819" /> + <C value="-2.967" /> + <D value="-0.00050079" /> + <E value="-0.0000033582" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="545.22" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-9210.924" /> + <B value="785.5524" /> + <C value="-0.439805" /> + <D value="0.0000969271" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.9" /> + <B value="3174.1" /> + <C value="-48.02" /> + <Tmin units="K" value="340.98" /> + <Tmax units="K" value="505.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.1859" /> + <B value="-0.043813" /> + <C value="0.0000493" /> + <Tmin units="K" value="163.95" /> + <Tmax units="K" value="443.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.46889" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.006212E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="318.7133" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.48909" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0602" /> +<SpecificGravity name="Specific gravity" units="_" value="0.721958" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.31439" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.159513" /> +<UniquacR name="UNIQUAC r" units="_" value="5.85" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.94" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004313" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.96638" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.316137" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14934.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.159513" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="3" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="3" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="3" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="3" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="3" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="565-75-3" /> +<Smiles name="SMILES" value="CC(C)C(C)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1204" /> +<CompoundID name="Name" value="Tetraethylene glycol" /> +<StructureFormula name="Structure" value="HOCH2(CH2OCH2)3CH2OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="795" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2590000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.564" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.221" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="602.7" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="268.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="268.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000138348" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="194.226" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.172862" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.917442" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.602E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23690" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.08E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10902" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.552E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.83E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.599E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="650100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3.66E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.8" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.3431E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.4822" /> + <B value="-0.0031101" /> + <Tmin units="K" value="107.26" /> + <Tmax units="K" value="268.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.46229" /> + <B value="0.26105" /> + <C value="795" /> + <D value="0.27055" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="795" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="106.7938" /> + <B value="-15323.17" /> + <C value="-10.86107" /> + <D value="-5.284752E-07" /> + <E value="2" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="795" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.282157E+08" /> + <B value="0.159236" /> + <C value="1.504015" /> + <D value="-1.941373" /> + <E value="0.658104" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="795" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="9682.3" /> + <B value="1222.8" /> + <C value="-2.3781" /> + <D value="0.0060594" /> + <E value="-0.000006823" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="268.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="180650" /> + <B value="-180.95" /> + <C value="12.547" /> + <D value="0.0020505" /> + <E value="-0.0000018444" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="600.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122630" /> + <B value="-416.14" /> + <C value="13.02" /> + <D value="0.00050957" /> + <E value="-2.1012E-07" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.56254" /> + <B value="-662.06" /> + <C value="-258.7" /> + <D value="201090" /> + <E value="-5319300" /> + <Tmin units="K" value="397.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-702.8128" /> + <B value="30403.47" /> + <C value="106.7279" /> + <D value="-0.000116388" /> + <E value="2" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="636" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.6872E-08" /> + <B value="0.801" /> + <C value="119.91" /> + <D value="0.29361" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.11138" /> + <B value="-134.47" /> + <C value="-0.46393" /> + <D value="-0.00084854" /> + <E value="-4.1141E-07" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="602.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016749" /> + <B value="0.91863" /> + <C value="699.93" /> + <D value="16777" /> + <Tmin units="K" value="602.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015451" /> + <B value="194.65" /> + <C value="-3.9184" /> + <D value="0.0029026" /> + <E value="-0.0000044511" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="795" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="17162" /> + <B value="938.31" /> + <C value="-0.55677" /> + <D value="0.00012535" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="1200.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.098" /> + <B value="4853.6" /> + <C value="-143.25" /> + <Tmin units="K" value="477.43" /> + <Tmax units="K" value="711.81" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="10.586" /> + <B value="-0.059489" /> + <C value="0.00004594" /> + <Tmin units="K" value="268.15" /> + <Tmax units="K" value="636" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.83332" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.434827E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="226.5127" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="199.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0807" /> +<SpecificGravity name="Specific gravity" units="_" value="1.13028" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.7224" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.173363" /> +<UniquacR name="UNIQUAC r" units="_" value="8.1269" /> +<UniquacQ name="UNIQUAC q" units="_" value="7.440001" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.930639" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23571.8" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.173363" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="5" /> + <group id="15" value="2" /> + <group id="26" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="5" /> + <group id="14" value="2" /> + <group id="28" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="5" /> + <group id="15" value="2" /> + <group id="21" value="3" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="5" /> + <group id="15" value="2" /> + <group id="26" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="5" /> + <group id="14" value="2" /> + <group id="25" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="112-60-7" /> +<Smiles name="SMILES" value="OCCOCCOCCOCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="803" /> +<CompoundID name="Name" value="Indene" /> +<StructureFormula name="Structure" value="C6H4(CH2CHCH)" /> +<Family name="Family" value="23" /> +<CriticalTemperature name="Critical temperature" units="K" value="687" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3820000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.368" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.246" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="455.77" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="271.7" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="271.7" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="17.0209" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.16" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.116856" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.333766" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.839E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20310" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.23E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06723" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.23E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.6328E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.3396E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="336870" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.02E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2681" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.61948E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.129" /> + <B value="-0.0046181" /> + <Tmin units="K" value="108.68" /> + <Tmax units="K" value="271.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.68574" /> + <B value="0.25341" /> + <C value="687" /> + <D value="0.30914" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="665.14" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="198.3126" /> + <B value="-13212.05" /> + <C value="-26.47637" /> + <D value="0.0000206314" /> + <E value="2" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="687" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.127174E+08" /> + <B value="2.195635" /> + <C value="-2.278889" /> + <D value="0.782692" /> + <E value="-0.231351" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="665.14" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-52909" /> + <B value="1891.2" /> + <C value="-10.945" /> + <D value="0.035915" /> + <E value="-0.000041132" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="271.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="87661" /> + <B value="-18.633" /> + <C value="10.258" /> + <D value="0.0056195" /> + <E value="-0.0000040934" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="54598" /> + <B value="-572.63" /> + <C value="13.077" /> + <D value="-0.000062304" /> + <E value="-1.4084E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.40021" /> + <B value="-548.58" /> + <C value="-63.413" /> + <D value="-36103" /> + <E value="53578" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-136.89" /> + <B value="6165.4" /> + <C value="19.669" /> + <D value="-0.000025488" /> + <E value="2" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="455.77" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.1278E-07" /> + <B value="0.4938" /> + <C value="370.54" /> + <D value="-3708.9" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0034145" /> + <B value="-80.459" /> + <C value="-0.91571" /> + <D value="-0.0024408" /> + <E value="2.3991E-07" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="455.77" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000075165" /> + <B value="1.055" /> + <C value="558.89" /> + <D value="35355" /> + <Tmin units="K" value="455.77" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0084894" /> + <B value="135.54" /> + <C value="-3.7264" /> + <D value="0.0026269" /> + <E value="-0.0000065847" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="665.14" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-34733" /> + <B value="643.24" /> + <C value="-0.38654" /> + <D value="0.00008602" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.786" /> + <B value="3534.8" /> + <C value="-73.926" /> + <Tmin units="K" value="413.15" /> + <Tmax units="K" value="599.57" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.2731" /> + <B value="-0.040741" /> + <C value="0.000039218" /> + <Tmin units="K" value="271.7" /> + <Tmax units="K" value="455.77" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.36114" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.195685E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="287.8965" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="124.98" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.481" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0516" /> +<SpecificGravity name="Specific gravity" units="_" value="1.00263" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.262" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.116856" /> +<UniquacR name="UNIQUAC r" units="_" value="4.431773" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.892" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.02812" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="4.8814" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.262" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20467.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.116856" /> +<UnifacVLE name="UNIFAC" > + <group id="6" value="1" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="6" value="1" /> + <group id="9" value="4" /> + <group id="10" value="1" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="6" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="6" value="1" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="6" value="1" /> + <group id="9" value="4" /> + <group id="10" value="1" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="95-13-6" /> +<Smiles name="SMILES" value="c1(CC=C2)c2cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="820" /> +<CompoundID name="Name" value="Indane" /> +<StructureFormula name="Structure" value="C6H4(CH2)3" /> +<Family name="Family" value="23" /> +<CriticalTemperature name="Critical temperature" units="K" value="684.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3950000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.393" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="451" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="221.74" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="221.74" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.152927" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="118.178" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12315" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.309213" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.85E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07075" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.77E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="6.07E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.668E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="348910" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8598000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.87712" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.7626E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.978" /> + <B value="-0.0055307" /> + <Tmin units="K" value="88.7" /> + <Tmax units="K" value="221.74" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.63627" /> + <B value="0.25179" /> + <C value="684.9" /> + <D value="0.29165" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="684.9" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.02207" /> + <B value="-8795.05" /> + <C value="-11.00248" /> + <D value="6.105132E-06" /> + <E value="2" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="684.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2067E+07" /> + <B value="-0.0045874" /> + <C value="2.0817" /> + <D value="-3.2476" /> + <E value="1.6013" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="684.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-355.12" /> + <B value="1287.7" /> + <C value="-10.018" /> + <D value="0.047026" /> + <E value="-0.000077286" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="221.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="136380" /> + <B value="-29.478" /> + <C value="8.0608" /> + <D value="0.01305" /> + <E value="-0.000010993" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="451.12" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60321" /> + <B value="-643.06" /> + <C value="13.337" /> + <D value="-0.00018807" /> + <E value="3.6677E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.087726" /> + <B value="-163.08" /> + <C value="-117.03" /> + <D value="24981" /> + <E value="-82865" /> + <Tmin units="K" value="342.45" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-151.95" /> + <B value="6810.2" /> + <C value="21.863" /> + <D value="-0.00002342" /> + <E value="2" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="547.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000002842" /> + <B value="0.64259" /> + <C value="225.95" /> + <D value="-643.44" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.041318" /> + <B value="5.7098" /> + <C value="-1.5369" /> + <D value="-0.00043639" /> + <E value="-0.0000010195" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="451.12" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0089527" /> + <B value="0.43447" /> + <C value="617.91" /> + <D value="764370" /> + <Tmin units="K" value="451.12" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0094403" /> + <B value="81.588" /> + <C value="-3.3664" /> + <D value="0.0013789" /> + <E value="-0.000005115" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="684.9" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-47835" /> + <B value="715.44" /> + <C value="-0.41555" /> + <D value="0.0000889" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.208" /> + <B value="3817.3" /> + <C value="-56.866" /> + <Tmin units="K" value="412" /> + <Tmax units="K" value="611.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.0311" /> + <B value="-0.045083" /> + <C value="0.000044726" /> + <Tmin units="K" value="221.74" /> + <Tmax units="K" value="547.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.381158" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.491035E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="417.5667" /> +<RacketParameter name="Rackett parameter" units="_" value="0.263427" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="147.9" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.40707" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0528" /> +<SpecificGravity name="Specific gravity" units="_" value="0.862893" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.305" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.123128" /> +<UniquacR name="UNIQUAC r" units="_" value="4.66381" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.108" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.85719" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.305" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19405.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.123128" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="3" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="4" /> + <group id="8" value="2" /> + <group id="10" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="496-11-7" /> +<Smiles name="SMILES" value="C1=CC2=C(C=C1)CCC2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="510" /> +<CompoundID name="Name" value="Cumene" /> +<StructureFormula name="Structure" value="(C6H5)CH(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="631" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3209000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4347" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="425.52" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="177.14" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="177.14" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000471313" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14017" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.326" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.322E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07996" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.014E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="4000000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.379E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="386000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7326000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97464" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.951E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.07" /> + <B value="-0.0062914" /> + <Tmin units="K" value="70.86" /> + <Tmax units="K" value="177.14" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50221" /> + <B value="0.23722" /> + <C value="631.11" /> + <D value="0.26133" /> + <Tmin units="K" value="153.1" /> + <Tmax units="K" value="631.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="118.1491" /> + <B value="-9251.635" /> + <C value="-14.30054" /> + <D value="9.196883E-06" /> + <E value="2" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="631.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.766E+07" /> + <B value="0.38939" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="631" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10800" /> + <B value="1565.7" /> + <C value="-10.507" /> + <D value="0.040966" /> + <E value="-0.000034539" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="177.16" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41467" /> + <B value="-297.98" /> + <C value="13.905" /> + <D value="-0.0047724" /> + <E value="0.0000064694" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86134" /> + <B value="-649.19" /> + <C value="13.375" /> + <D value="-0.00027067" /> + <E value="7.9617E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25813" /> + <B value="-351.41" /> + <C value="-75.368" /> + <D value="-30164" /> + <E value="51230" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1893" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-16.711" /> + <B value="1557.8" /> + <C value="0.70915" /> + <D value="0.000002636" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.9385E-07" /> + <B value="0.59572" /> + <C value="281.33" /> + <D value="-806.82" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.085857" /> + <B value="481.58" /> + <C value="-8.587" /> + <D value="0.025021" /> + <E value="-0.000042138" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="500" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.6743E-07" /> + <B value="1.8369" /> + <C value="-449.46" /> + <D value="112760" /> + <Tmin units="K" value="380" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0080328" /> + <B value="47.667" /> + <C value="-3.2474" /> + <D value="0.00083757" /> + <E value="-0.0000055542" /> + <Tmin units="K" value="177.14" /> + <Tmax units="K" value="631" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="24819" /> + <B value="284.32" /> + <C value="0.99258" /> + <D value="-0.0016755" /> + <E value="0.0000007419" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.498" /> + <B value="3116.8" /> + <C value="-78.092" /> + <Tmin units="K" value="380.45" /> + <Tmax units="K" value="562.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.7243" /> + <B value="-0.05195" /> + <C value="0.000062446" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.42713" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.084995E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.2265" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2617" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0567" /> +<SpecificGravity name="Specific gravity" units="_" value="0.864757" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.32769" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.139854" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2708" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.044" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.008698" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3353" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17436.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.139854" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="9" value="5" /> + <group id="10" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="9" value="5" /> + <group id="10" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="98-82-8" /> +<Smiles name="SMILES" value="c1(C(C)C)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="509" /> +<CompoundID name="Name" value="N-propylbenzene" /> +<StructureFormula name="Structure" value="(C6H5)CH2CH2CH3" /> +<Family name="Family" value="16" /> +<CriticalTemperature name="Critical temperature" units="K" value="638.35" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3200000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.44" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="432.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="173.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="173.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000181372" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1402" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.345" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.344E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17670" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.23E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07997" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.012E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="7900000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.376E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="400140" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9268000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0802" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.95415E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.129" /> + <B value="-0.0065012" /> + <Tmin units="K" value="69.42" /> + <Tmax units="K" value="173.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.56872" /> + <B value="0.25108" /> + <C value="638.35" /> + <D value="0.29337" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="638.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.904" /> + <B value="-8254.5" /> + <C value="-10.105" /> + <D value="0.0000055769" /> + <E value="2" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="638.35" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.1312E+07" /> + <B value="1.0445" /> + <C value="-0.61076" /> + <D value="-0.59569" /> + <E value="0.63332" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="639.84" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18982" /> + <B value="1868.5" /> + <C value="-13.446" /> + <D value="0.053298" /> + <E value="-0.000064273" /> + <Tmin units="K" value="15.78" /> + <Tmax units="K" value="173.59" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44429" /> + <B value="65.841" /> + <C value="10.897" /> + <D value="0.0032658" /> + <E value="-5.4402E-07" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="432.39" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82370" /> + <B value="-622.6" /> + <C value="13.289" /> + <D value="-0.00014307" /> + <E value="2.6658E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27002" /> + <B value="-373.98" /> + <C value="-70.824" /> + <D value="-57233" /> + <E value="135160" /> + <Tmin units="K" value="319" /> + <Tmax units="K" value="1914.9" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.601" /> + <B value="1467.9" /> + <C value="0.61045" /> + <D value="8.0442E-07" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="432.39" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.6834E-07" /> + <B value="0.55936" /> + <C value="217.09" /> + <D value="10253" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.081391" /> + <B value="2.87" /> + <C value="-1.3455" /> + <D value="-0.00061835" /> + <E value="-5.1664E-07" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="583.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.025018" /> + <B value="0.26728" /> + <C value="100.66" /> + <D value="971170" /> + <Tmin units="K" value="432.39" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010179" /> + <B value="31.565" /> + <C value="-3.0234" /> + <D value="0.00013909" /> + <E value="-0.0000042396" /> + <Tmin units="K" value="173.55" /> + <Tmax units="K" value="638.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="39569" /> + <B value="199.18" /> + <C value="0.98601" /> + <D value="-0.0014461" /> + <E value="5.8733E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.146" /> + <B value="3610.6" /> + <C value="-57.056" /> + <Tmin units="K" value="383.15" /> + <Tmax units="K" value="564.96" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.6832" /> + <B value="-0.043893" /> + <C value="0.00004826" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="432.39" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.42982" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.985018E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="349.669" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2599" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.70588" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0577" /> +<SpecificGravity name="Specific gravity" units="_" value="0.864757" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.34319" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.139831" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2716" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.048" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.007551" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.4065" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3444" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17805.4" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.139831" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="9" value="5" /> + <group id="10" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="9" value="5" /> + <group id="10" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="103-65-1" /> +<Smiles name="SMILES" value="c1(CCC)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="149" /> +<CompoundID name="Name" value="N-propylcyclohexane" /> +<StructureFormula name="Structure" value="(C6H11)CH2CH2CH3" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="639.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2807000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.477" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="429.897" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="178.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="178.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000859078" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="126.239" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.159758" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.259535" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.367E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16350" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09092" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.157E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.933E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.738E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="419530" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.037E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.87516" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.47966E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8087" /> + <B value="-0.005494" /> + <Tmin units="K" value="71.3" /> + <Tmax units="K" value="178.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.55532" /> + <B value="0.26594" /> + <C value="639.15" /> + <D value="0.29886" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="639.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.958" /> + <B value="-7871.7" /> + <C value="-8.8759" /> + <D value="0.0000037842" /> + <E value="2" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="639.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.8086E+07" /> + <B value="1.2548" /> + <C value="-2.1193" /> + <D value="2.1809" /> + <E value="-0.84474" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="639.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17515" /> + <B value="1789.5" /> + <C value="-10.949" /> + <D value="0.037847" /> + <E value="-0.000022183" /> + <Tmin units="K" value="20.44" /> + <Tmax units="K" value="166.83" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47569" /> + <B value="39.903" /> + <C value="11.009" /> + <D value="0.0038436" /> + <E value="-0.0000012583" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="429.9" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="123230" /> + <B value="-835.51" /> + <C value="14.003" /> + <D value="-0.00055451" /> + <E value="1.5912E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27598" /> + <B value="-333.23" /> + <C value="-82.257" /> + <D value="-29470" /> + <E value="49574" /> + <Tmin units="K" value="319" /> + <Tmax units="K" value="1754" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-18.964" /> + <B value="1768.3" /> + <C value="1.0133" /> + <D value="0.0000031666" /> + <E value="2" /> + <Tmin units="K" value="248.15" /> + <Tmax units="K" value="429.9" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010206" /> + <B value="0.44533" /> + <C value="352.16" /> + <D value="7219.8" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.049742" /> + <B value="3.3035" /> + <C value="-1.5814" /> + <D value="-0.00048571" /> + <E value="-0.000001015" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="429.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000001205" /> + <B value="1.6222" /> + <C value="-42.945" /> + <D value="15739" /> + <Tmin units="K" value="429.9" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011029" /> + <B value="31.201" /> + <C value="-3.1062" /> + <D value="0.00016942" /> + <E value="-0.000003854" /> + <Tmin units="K" value="178.25" /> + <Tmax units="K" value="639.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-62027.8" /> + <B value="982.0266" /> + <C value="-0.560028" /> + <D value="0.000114244" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.417" /> + <B value="3136.4" /> + <C value="-77.095" /> + <Tmin units="K" value="383.78" /> + <Tmax units="K" value="566.38" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.8674" /> + <B value="-0.044293" /> + <C value="0.000049254" /> + <Tmin units="K" value="248.15" /> + <Tmax units="K" value="429.9" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.4812" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.622026E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="292.1178" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="184.68" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0646" /> +<SpecificGravity name="Specific gravity" units="_" value="0.796026" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.26539" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.159758" /> +<UniquacR name="UNIQUAC r" units="_" value="6.068799" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.856" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2577" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16377.1" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.159758" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="12" value="1" /> + <group id="13" value="5" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="78" value="5" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1678-92-8" /> +<Smiles name="SMILES" value="C1CCCCC1CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="46" /> +<CompoundID name="Name" value="N-nonane" /> +<StructureFormula name="Structure" value="CH3(CH2)7CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="594.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2290000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.555" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="423.97" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="219.66" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="219.66" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.430583" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1797" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.443" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.814E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09895" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.369E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.2874E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.498E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="506400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.547E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.99218" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68455E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.4283" /> + <B value="-0.0023699" /> + <Tmin units="K" value="193.15" /> + <Tmax units="K" value="219.66" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.46379" /> + <B value="0.25569" /> + <C value="594.6" /> + <D value="0.27961" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="594.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="34.38252" /> + <B value="-6235.412" /> + <C value="-1.153933" /> + <D value="-6.408486E-06" /> + <E value="2" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="594.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.427482E+07" /> + <B value="1.573752" /> + <C value="-1.785921" /> + <D value="0.692082" /> + <E value="0.00268541" /> + <Tmin units="K" value="219.63" /> + <Tmax units="K" value="594.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-28596" /> + <B value="2152.5" /> + <C value="-8.5201" /> + <D value="0.0044645" /> + <E value="0.000055805" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="217.21" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="263370" /> + <B value="-14466" /> + <C value="134.04" /> + <D value="-0.36823" /> + <E value="0.00038456" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="325" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137710" /> + <B value="-699.52" /> + <C value="13.613" /> + <D value="-0.00021735" /> + <E value="5.3695E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.46778" /> + <B value="-570.55" /> + <C value="-46.368" /> + <D value="-127140" /> + <E value="315920" /> + <Tmin units="K" value="297.83" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-75.488" /> + <B value="3420.7" /> + <C value="10.183" /> + <D value="-0.000014836" /> + <E value="2" /> + <Tmin units="K" value="218.15" /> + <Tmax units="K" value="593.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0363E-07" /> + <B value="0.77284" /> + <C value="221.39" /> + <D value="-190.1" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.022998" /> + <B value="-23.224" /> + <C value="-1.6475" /> + <D value="-0.000633" /> + <E value="-0.0000035211" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="423.97" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.065472" /> + <B value="0.27739" /> + <C value="-3569.2" /> + <D value="-1629700" /> + <Tmin units="K" value="423.97" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0056952" /> + <B value="124.02" /> + <C value="-4.2139" /> + <D value="0.0035336" /> + <E value="-0.0000093096" /> + <Tmin units="K" value="219.66" /> + <Tmax units="K" value="594.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="101040" /> + <B value="38.039" /> + <C value="1.6975" /> + <D value="-0.0022264" /> + <E value="8.7011E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.112" /> + <B value="3452.4" /> + <C value="-63.768" /> + <Tmin units="K" value="357.73" /> + <Tmax units="K" value="515.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.5536" /> + <B value="-0.024184" /> + <C value="0.000017792" /> + <Tmin units="K" value="218.15" /> + <Tmax units="K" value="593.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550289" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.8299E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="291.6737" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251687" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="1.1157" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0686" /> +<SpecificGravity name="Specific gravity" units="_" value="0.720247" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.4437" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.179507" /> +<UniquacR name="UNIQUAC r" units="_" value="6.523" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.476" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.005435" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-2.3143" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.4439" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15648.08" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1796" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="7" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-84-2" /> +<Smiles name="SMILES" value="CCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="701" /> +<CompoundID name="Name" value="Naphthalene" /> +<StructureFormula name="Structure" value="(C6H4)(C4H4)" /> +<Family name="Family" value="19" /> +<CriticalTemperature name="Critical temperature" units="K" value="748.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4050000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.407" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="491.16" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="353.434" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="353.43" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="991.297" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.174" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12913" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.045E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07464" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.42E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.5058E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.2408E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="333150" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.898E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96523" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.9809E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.819" /> + <B value="-0.0022406" /> + <Tmin units="K" value="281.46" /> + <Tmax units="K" value="353.43" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.45282" /> + <B value="0.21953" /> + <C value="748.4" /> + <D value="0.23236" /> + <Tmin units="K" value="333.15" /> + <Tmax units="K" value="748.35" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.15947" /> + <B value="-9448.063" /> + <C value="-10.23844" /> + <D value="4.335455E-06" /> + <E value="2" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="748.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.732822E+07" /> + <B value="1.116621" /> + <C value="-1.313575" /> + <D value="0.672121" /> + <E value="-0.00584514" /> + <Tmin units="K" value="353.43" /> + <Tmax units="K" value="749.42" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7014.1" /> + <B value="684.23" /> + <C value="-2.2709" /> + <D value="0.008208" /> + <E value="-0.0000076772" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="353.43" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="149170" /> + <B value="579.65" /> + <C value="3.8152" /> + <D value="0.021624" /> + <E value="-0.000015657" /> + <Tmin units="K" value="353.43" /> + <Tmax units="K" value="491.14" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49831" /> + <B value="-547.92" /> + <C value="13.201" /> + <D value="-0.00013999" /> + <E value="2.8208E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13484" /> + <B value="-251.35" /> + <C value="-132.06" /> + <D value="-59271" /> + <E value="77447" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.2151" /> + <B value="1338.2" /> + <C value="-0.46592" /> + <D value="0.00000135" /> + <E value="2" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="633.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2323E-08" /> + <B value="1.0475" /> + <C value="-162.06" /> + <D value="35144" /> + <Tmin units="K" value="325.8" /> + <Tmax units="K" value="1266.41" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.033214" /> + <B value="-361.89" /> + <C value="-0.012818" /> + <D value="-0.0040236" /> + <E value="0.0000012782" /> + <Tmin units="K" value="353.43" /> + <Tmax units="K" value="694.96" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000017754" /> + <B value="1.2123" /> + <C value="69.759" /> + <D value="78517" /> + <Tmin units="K" value="371.64" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074501" /> + <B value="94.11" /> + <C value="-3.4217" /> + <D value="0.0018602" /> + <E value="-0.0000054745" /> + <Tmin units="K" value="353.43" /> + <Tmax units="K" value="727.61" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="24021" /> + <B value="118.95" /> + <C value="1.3285" /> + <D value="-0.0019897" /> + <E value="8.4583E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.318" /> + <B value="4256.5" /> + <C value="-56.542" /> + <Tmin units="K" value="452.66" /> + <Tmax units="K" value="673.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.8047" /> + <B value="-0.019941" /> + <C value="0.000014687" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="633.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.38343" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.805835E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="409.9511" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="140.88" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.35375" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0554" /> +<SpecificGravity name="Specific gravity" units="_" value="0.969046" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.130825" /> +<UniquacR name="UNIQUAC r" units="_" value="4.920237" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.368" /> +<ApiSrkS2 name="API-SRK 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value="1931.5" /> + </SecondVirialCoefficient> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000033072" /> + <B value="0.32792" /> + <C value="786.18" /> + <D value="680.97" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.018671" /> + <B value="-66.592" /> + <C value="-0.99313" /> + <D value="-0.0021306" /> + <E value="2.0941E-07" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="471.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000091267" /> + <B value="1.0385" /> + <C value="720.72" /> + <D value="-19410" /> + <Tmin units="K" value="471.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + 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/> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="132.202" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.134736" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.288011" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.981E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17800" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08146" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.3E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.961E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.75E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="240000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2090000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.00701" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.535E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.4692" /> + <B value="-0.0037207" /> + <Tmin units="K" value="122.06" /> + <Tmax units="K" value="307" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.41899" /> + <B value="0.20539" /> + <C value="660" /> + <D value="0.34053" /> + <Tmin units="K" value="299.82" /> + <Tmax units="K" value="641.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.31496" /> + <B value="-7292.827" /> + <C value="-7.388294" /> + <D value="3.746895E-06" /> + <E value="2" /> + <Tmin units="K" value="243.37" /> + <Tmax units="K" value="660" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.0543E+07" /> + <B value="1.9867" /> + <C value="-4.6545" /> + <D value="5.1772" /> + <E value="-2.0831" /> + <Tmin units="K" value="215.37" /> + <Tmax units="K" value="641.32" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5863.1" /> + <B value="689.22" /> + <C value="-1.2292" /> + <D value="0.0028409" /> + <E value="-0.0000028796" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="305.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83937" /> + <B value="-392.22" /> + <C value="13.886" /> + <D value="-0.0031138" /> + <E value="0.000003368" /> + <Tmin units="K" value="226.76" /> + <Tmax units="K" value="443.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38735" /> + <B value="-535.99" /> + <C value="13.553" /> + <D value="-0.00031277" /> + <E value="0.0000001075" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30263" /> + <B value="-423.69" /> + <C value="-80.39" /> + <D value="-8399.9" /> + <E value="-29911" /> + <Tmin units="K" value="330" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.633" /> + <B value="1272.8" /> + <C value="0.067676" /> + <D value="-1.2999E-07" /> + <E value="2" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="443" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000004337" /> + <B value="0.561" /> + <C value="232.6" /> + <D value="-0.00081701" /> + <Tmin units="K" value="305.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.029848" /> + <B value="47.178" /> + <C value="-2.5363" /> + <D value="0.0023572" /> + <E value="-0.0000058893" /> + <Tmin units="K" value="215.37" /> + <Tmax units="K" value="443" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00025878" /> + <B value="0.8604" /> + <C value="51.14" /> + <D value="244020" /> + <Tmin units="K" value="443" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0036707" /> + <B value="-111.23" /> + <C value="-2.5419" /> + <D value="0.0011565" /> + <E value="-0.0000087684" /> + <Tmin units="K" value="289.37" /> + <Tmax units="K" value="641.32" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-93645" /> + <B value="1047.4" /> + <C value="-0.74596" /> + <D value="0.00019876" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.716" /> + <B value="3463.4" /> + <C value="-65.612" /> + <Tmin units="K" value="397.37" /> + <Tmax units="K" value="593.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0484" /> + <B value="-0.038478" /> + <C value="0.000039089" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="443" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.47426" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.592001E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="284.7627" /> +<FullerVolume name="Fuller et 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<E value="-0.0000012248" /> + <Tmin units="K" value="15.46" /> + <Tmax units="K" value="176.91" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="173590" /> + <B value="115.14" /> + <C value="7.4501" /> + <D value="0.014631" /> + <E value="-0.000011875" /> + <Tmin units="K" value="185.3" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97423" /> + <B value="-619.62" /> + <C value="13.35" /> + <D value="-0.000032816" /> + <E value="-9.3502E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28148" /> + <B value="-399.22" /> + <C value="-98.306" /> + <D value="-38470" /> + <E value="66230" /> + <Tmin units="K" value="330" /> + <Tmax units="K" value="1815" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-18.829" /> + <B value="1737.7" /> + <C value="1.0385" /> + <D value="0.0000015468" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="456.46" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4687E-07" /> + <B value="0.59512" /> + <C value="233.67" /> + <D value="177.63" /> + <Tmin units="K" value="185.3" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.081204" /> + <B value="245.71" /> + <C value="-5.5946" /> + <D value="0.01322" /> + <E value="-0.00002506" /> + <Tmin units="K" value="185.3" /> + <Tmax units="K" value="473.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.19225" /> + <B value="-0.0011093" /> + <C value="-156.74" /> + <D value="1712400" /> + <Tmin units="K" value="456.46" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0077709" /> + <B value="39.218" /> + <C value="-3.1402" /> + <D value="0.00039689" /> + <E value="-0.0000047539" /> + <Tmin units="K" value="185.3" /> + <Tmax units="K" value="660.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="53961" /> + <B value="158.64" /> + <C value="1.3025" /> + <D value="-0.0018341" /> + <E value="7.3891E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.151" /> + <B value="3770" /> + <C value="-64.789" /> 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name="Critical pressure" units="Pa" value="2570000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.534" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="454.131" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="198.42" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="198.42" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00365804" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="140.266" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.176266" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.274326" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.831E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16400" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10115" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.292E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1317E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.654E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="458480" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.416E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0128" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.0902E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.8228" /> + <B value="-0.0043849" /> + <Tmin units="K" value="79.37" /> + <Tmax units="K" value="198.42" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49786" /> + <B value="0.26572" /> + <C value="667" /> + <D value="0.30254" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="642.34" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.702" /> + <B value="-8417.7" /> + <C value="-8.6968" /> + <D value="0.0000027713" /> + <E value="2" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="667" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.7656E+07" /> + <B value="1.637" /> + <C value="-3.3269" /> + <D value="3.6698" /> + <E value="-1.48" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="642.34" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18810" /> + <B value="1861.7" /> + <C value="-9.714" /> + <D value="0.029711" /> + <E value="-0.000021893" /> + <Tmin units="K" value="19.69" /> + <Tmax units="K" value="182.77" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="117850" /> + <B value="44.861" /> + <C value="10.356" /> + <D value="0.0053947" /> + <E value="-0.0000020204" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="667" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145450" /> + <B value="-890.37" /> + <C value="14.241" /> + <D value="-0.0007098" /> + <E value="2.1101E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30987" /> + <B value="-371.48" /> + <C value="-115.93" /> + <D value="-59916" /> + <E value="103120" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="1834" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-66.15115" /> + <B value="3536.438" /> + <C value="8.46644" /> + <D value="-7.612217E-06" /> + <E value="2" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="533.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.6992E-07" /> + <B value="0.52089" /> + <C value="326.29" /> + <D value="-3328.7" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.040753" /> + <B value="3.9448" /> + <C value="-1.6588" /> + <D value="-0.00045987" /> + <E value="-0.0000010215" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="454.43" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000063509" /> + <B value="1.1032" /> + <C value="470.22" /> + <D value="42922" /> + <Tmin units="K" value="454.13" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0078825" /> + <B value="39.221" /> + <C value="-3.1848" /> + <D value="0.00024234" /> + <E value="-0.0000043706" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="642.34" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-60324.92" /> + <B value="1061.481" /> + <C value="-0.587852" /> + <D value="0.000112386" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.259" /> + <B value="3153.7" /> + <C value="-92.942" /> + <Tmin units="K" value="406.1" /> + <Tmax units="K" value="593.01" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.0207" /> + <B value="-0.046654" /> + <C value="0.000047972" /> + <Tmin units="K" value="198.42" /> + <Tmax units="K" value="533.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.56133" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.106917E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.6273" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="205.2" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0704" /> +<SpecificGravity name="Specific gravity" units="_" value="0.801447" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.42513" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.176266" /> +<UniquacR name="UNIQUAC r" units="_" value="6.7432" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.396" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.028388" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3618" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16411.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.176266" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="12" value="1" /> + <group id="13" value="5" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="78" value="5" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1678-93-9" /> +<Smiles name="SMILES" value="C1CCCCC1CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="56" /> +<CompoundID name="Name" value="N-decane" /> +<StructureFormula name="Structure" value="CH3(CH2)8CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="617.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2110000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.624" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="447.3" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="243.51" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="243.51" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.39297" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.285" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.19595" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.491" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.148E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15720" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1092" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.504E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.4946E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.318E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="545700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.871E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2407" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.29422E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.8978" /> + <B value="-0.0024599" /> + <Tmin units="K" value="193.15" /> + <Tmax units="K" value="243.51" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.37424" /> + <B value="0.2405" /> + <C value="617.7" /> + <D value="0.27182" /> + <Tmin units="K" value="243.51" /> + <Tmax units="K" value="617.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="6.023802" /> + <B value="-5713.196" /> + <C value="3.410225" /> + <D value="-0.000012633" /> + <E value="2" /> + <Tmin units="K" value="243.51" /> + <Tmax units="K" value="617.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.7689E+07" /> + <B value="-1.1412" /> + <C value="5.1463" /> + <D value="-6.2946" /> + <E value="2.6623" /> + <Tmin units="K" value="243.51" /> + <Tmax units="K" value="617.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-31951" /> + <B value="2362.8" /> + <C value="-10.206" /> + <D value="0.015203" /> + <E value="0.000023859" /> + <Tmin units="K" value="19.93" /> + <Tmax units="K" value="243.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="160660" /> + <B value="291.43" /> + <C value="8.5687" /> + <D value="0.0098408" /> + <E value="-0.0000060811" /> + <Tmin units="K" value="242.3" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152020" /> + <B value="-697.29" /> + <C value="13.714" /> + <D value="-0.00021747" /> + <E value="4.9426E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.42912" /> + <B value="-507.47" /> + <C value="-102.75" /> + <D value="-147160" /> + <E value="373570" /> + <Tmin units="K" value="309.23" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-102.98" /> + <B value="4517.9" /> + <C value="14.495" /> + <D value="-0.00002056" /> + <E value="2" /> + <Tmin units="K" value="240.05" /> + <Tmax units="K" value="494.16" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.3638E-08" /> + <B value="0.95886" /> + <C value="24.698" /> + <D value="7541.9" /> + <Tmin units="K" value="243.51" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.071684" /> + <B value="-217.03" /> + <C value="-0.47424" /> + <D value="-0.0039028" /> + <E value="-0.0000049442" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="447.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-668.49" /> + <B value="0.93224" /> + <C value="-4.0687E+09" /> + <D value="-1.0176E+09" /> + <Tmin units="K" value="447.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0051431" /> + <B value="154.8" /> + <C value="-4.4562" /> + <D value="0.0041164" /> + <E value="-0.0000095358" /> + <Tmin units="K" value="243.51" /> + <Tmax units="K" value="617.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="111970" /> + <B value="34.414" /> + <C value="1.9229" /> + <D value="-0.002534" /> + <E value="9.9524E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.985" /> + <B value="3507.8" /> + <C value="-76.505" /> + <Tmin units="K" value="375.01" /> + <Tmax units="K" value="538.92" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.056572" /> + <B value="-0.032506" /> + <C value="0.000029737" /> + <Tmin units="K" value="240.05" /> + <Tmax units="K" value="494.16" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.61922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.179973E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="298.7822" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2503" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.34943" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0756" /> +<SpecificGravity name="Specific gravity" units="_" value="0.732721" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.4916" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.195806" /> +<UniquacR name="UNIQUAC r" units="_" value="7.2" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.02" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.003324" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.7327" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.4869" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15791.26" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.196" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="8" /> + </ModifiedUnifac> +<CAS name="CAS number" value="124-18-5" /> +<Smiles name="SMILES" value="CCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="702" /> +<CompoundID name="Name" value="1-methylnaphthalene" /> +<StructureFormula name="Structure" value="(C6H4)(C4H3)CH3" /> +<Family name="Family" value="19" /> +<CriticalTemperature name="Critical temperature" units="K" value="772" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.462" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="517.84" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="242.67" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="242.67" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.043382" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.2" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13937" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.348" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.435E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19890" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08511" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.169E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.179E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="377400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6945000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96548" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5958E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.4144" /> + <B value="-0.0042867" /> + <Tmin units="K" value="97.07" /> + <Tmax units="K" value="242.67" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59739" /> + <B value="0.26468" /> + <C value="772" /> + <D value="0.2918" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="753.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="73.89852" /> + <B value="-9115.529" /> + <C value="-7.252019" /> + <D value="2.094885E-06" /> + <E value="2" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="772.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.0001E+07" /> + <B value="0.3382" /> + <C value="0.060354" /> + <D value="-0.021035" /> + <E value="-0.0086978" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="772.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10175" /> + <B value="1369.3" /> + <C value="-8.8231" /> + <D value="0.038851" /> + <E value="-0.000058806" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="240.81" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="134210" /> + <B value="116.27" /> + <C value="8.3119" /> + <D value="0.012175" /> + <E value="-0.000010378" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="67134" /> + <B value="-530.75" /> + <C value="13.222" /> + <D value="-0.000033319" /> + <E value="-3.2916E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15567" /> + <B value="-253.83" /> + <C value="-196.1" /> + <D value="-31135" /> + <E value="-111130" /> + <Tmin units="K" value="340" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="8.170859" /> + <B value="1169.912" /> + <C value="-3.261889" /> + <D value="6.874562E-06" /> + <E value="2" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="517.83" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.4606E-07" /> + <B value="0.6456" /> + <C value="239.2" /> + <D value="-8656.8" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.049867" /> + <B value="2.2749" /> + <C value="-1.45" /> + <D value="-0.00045282" /> + <E value="-7.0729E-07" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="517.83" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.5229" /> + <B value="-0.35024" /> + <C value="-1389.7" /> + <D value="2465100" /> + <Tmin units="K" value="517.83" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013368" /> + <B value="52.546" /> + <C value="-2.9174" /> + <D value="0.00019752" /> + <E value="-0.0000028051" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="744.14" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-46869" /> + <B value="820.01" /> + <C value="-0.41207" /> + <D value="-0.000085888" /> + <E value="1.0651E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.512" /> + <B value="4531" /> + <C value="-63.887" /> + <Tmin units="K" value="464" /> + <Tmax units="K" value="693.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="6.0924" /> + <B value="-0.056774" /> + <C value="0.000057342" /> + <Tmin units="K" value="242.67" /> + <Tmax units="K" value="517.83" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.465187" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.297362E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="389.4123" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="161.4" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.37108" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0623" /> +<SpecificGravity name="Specific gravity" units="_" value="1.0232" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3337" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1398" /> +<UniquacR name="UNIQUAC r" units="_" value="5.610415" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.936" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.056699" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.77801" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3337" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20129.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1398" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="7" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="7" /> + <group id="10" value="2" /> + <group id="11" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="7" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="7" value="7" /> + <group id="8" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="7" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="7" /> + <group id="10" value="2" /> + <group id="11" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="90-12-0" /> +<Smiles name="SMILES" value="c1(C)cccc2ccccc21" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="703" /> +<CompoundID name="Name" value="2-methylnaphthalene" /> +<StructureFormula name="Structure" value="(C6H4)(C4H3)CH3" /> +<Family name="Family" value="19" /> +<CriticalTemperature name="Critical temperature" units="K" value="761" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3540000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.462" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="514.2" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="307.73" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="307.73" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18.6897" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.2" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14577" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.374" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.426E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19680" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.4E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08511" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.161E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.163E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.212E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.00411" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.58286E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9663" /> + <B value="-0.0049976" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53405" /> + <B value="0.25024" /> + <C value="761.16" /> + <D value="0.28587" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="761.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="98.05854" /> + <B value="-10275.56" /> + <C value="-10.82814" /> + <D value="3.919145E-06" /> + <E value="2" /> + <Tmin units="K" value="307.73" /> + <Tmax units="K" value="761.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.0724E+07" /> + <B value="1.2004" /> + <C value="-1.1581" /> + <D value="0.47852" /> + <E value="-0.081108" /> + <Tmin units="K" value="307.73" /> + <Tmax units="K" value="761.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-4930.5" /> + <B value="1192.6" /> + <C value="-5.4492" /> + <D value="0.016185" /> + <E value="-0.000012597" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="307.73" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="74335" /> + <B value="-307.25" /> + <C value="13.46" /> + <D value="-0.0028051" /> + <E value="0.000003645" /> + <Tmin units="K" value="307.73" /> + <Tmax units="K" value="514.26" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69292" /> + <B value="-534.4" /> + <C value="13.21" /> + <D value="-0.00001663" /> + <E value="-8.8386E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22212" /> + <B value="-342.38" /> + <C value="-170.61" /> + <D value="-97471" /> + <E value="108730" /> + <Tmin units="K" value="340" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-88.346" /> + <B value="4977.8" /> + <C value="11.629" /> + <D value="-0.0000078261" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="608.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000029847" /> + <B value="0.34183" /> + <C value="891.22" /> + <D value="-28677" /> + <Tmin units="K" value="307.73" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0084839" /> + <B value="-307.37" /> + <C value="0.18174" /> + <D value="-0.0046509" /> + <E value="0.0000016652" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="514.26" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000098384" /> + <B value="1.0234" /> + <C value="722.6" /> + <D value="42453" /> + <Tmin units="K" value="514.2" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.042844" /> + <B value="-52.703" /> + <C value="-1.7419" /> + <D value="-0.0021776" /> + <E value="5.2767E-07" /> + <Tmin units="K" value="307.73" /> + <Tmax units="K" value="737.14" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-38837" /> + <B value="780.58" /> + <C value="-0.36035" /> + <D value="-0.00011067" /> + <E value="0.0000001095" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.535" /> + <B value="3740.1" /> + <C value="-99.198" /> + <Tmin units="K" value="460.76" /> + <Tmax units="K" value="673.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.90585" /> + <B value="-0.032061" /> + <C value="0.00002781" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="608.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.465187" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.331317E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="378.5547" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="161.4" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0624" /> +<SpecificGravity name="Specific gravity" units="_" value="1.0073" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3815" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.143396" /> +<UniquacR name="UNIQUAC r" units="_" value="5.610415" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.936" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000472" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3815" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19870.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.143396" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="7" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="7" /> + <group id="10" value="2" /> + <group id="11" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="7" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="7" value="7" /> + <group id="8" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="7" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="7" /> + <group id="10" value="2" /> + <group id="11" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="91-57-6" /> +<Smiles name="SMILES" value="c1c(C)ccc2ccccc21" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="63" /> +<CompoundID name="Name" value="N-undecane" /> +<StructureFormula name="Structure" value="CH3(CH2)9CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="639" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1980000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.689" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="469.08" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="247.571" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="247.571" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.408414" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="156.312" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.21224" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.538" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.496E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15880" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1194" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.639E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.7043E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.116E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="584930" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.218E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3766" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.9036E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.2757" /> + <B value="-0.0028242" /> + <Tmin units="K" value="99.03" /> + <Tmax units="K" value="247.57" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.36785" /> + <B value="0.24938" /> + <C value="639" /> + <D value="0.28395" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="639" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="128.8551" /> + <B value="-11029.21" /> + <C value="-15.54009" /> + <D value="8.030888E-06" /> + <E value="2" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="639" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.9735E+07" /> + <B value="0.81788" /> + <C value="0.31647" /> + <D value="-1.4781" /> + <E value="0.80673" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="639" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-39053" /> + <B value="2684.8" /> + <C value="-12.418" /> + <D value="0.023835" /> + <E value="0.000012675" /> + <Tmin units="K" value="28.87" /> + <Tmax units="K" value="214.07" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="208030" /> + <B value="521.1" /> + <C value="6.1551" /> + <D value="0.017086" /> + <E value="-0.000013175" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="433.42" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="177700" /> + <B value="-730.83" /> + <C value="13.81" /> + <D value="-0.00021088" /> + <E value="5.7776E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.60629" /> + <B value="-760.54" /> + <C value="-75.703" /> + <D value="-307370" /> + <E value="805010" /> + <Tmin units="K" value="319" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-92.575" /> + <B value="4408.9" /> + <C value="12.698" /> + <D value="-0.000015556" /> + <E value="2" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="511.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9213E-08" /> + <B value="0.9335" /> + <C value="118.62" /> + <D value="-4363.8" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.015185" /> + <B value="-212.29" /> + <C value="-0.044539" /> + <D value="-0.0049614" /> + <E value="0.0000013629" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="469.08" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.037608" /> + <B value="0.6852" /> + <C value="33443" /> + <D value="9124600" /> + <Tmin units="K" value="469.08" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.099094" /> + <B value="-34.281" /> + <C value="-1.5565" /> + <D value="-0.0016817" /> + <E value="9.0654E-07" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="639" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-11238.22" /> + <B value="1067.841" /> + <C value="-0.600948" /> + <D value="0.000132394" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.005" /> + <B value="3654.7" /> + <C value="-83.504" /> + <Tmin units="K" value="384.11" /> + <Tmax units="K" value="556.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.80609" /> + <B value="-0.035059" /> + <C value="0.00003251" /> + <Tmin units="K" value="247.57" /> + <Tmax units="K" value="511.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.684519" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.41521E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="313.4536" /> +<RacketParameter name="Rackett parameter" units="_" value="0.243351" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="230.34" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.98384" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0825" /> +<SpecificGravity name="Specific gravity" units="_" value="0.742846" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5349" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.212215" /> +<UniquacR name="UNIQUAC r" units="_" value="7.871799" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.556" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.012698" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.1446" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.521" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15934.45" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2122" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="9" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1120-21-4" /> +<Smiles name="SMILES" value="CCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="808" /> +<CompoundID name="Name" value="Acenaphthene" /> +<StructureFormula name="Structure" value="C12H10" /> +<Family name="Family" value="20" /> +<CriticalTemperature name="Critical temperature" units="K" value="803.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3100000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.553" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="550.54" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="366.56" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="366.56" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="199.997" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="154.208" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.149792" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.381147" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.468E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19480" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.5E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0909799" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.9E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.55E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.602E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="368900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.1462E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.0014E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.7696" /> + <B value="-0.0028899" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="366.56" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.39942" /> + <B value="0.22066" /> + <C value="803.15" /> + <D value="0.24043" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="803.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="73.737" /> + <B value="-9735.5" /> + <C value="-7.1321" /> + <D value="0.0000016079" /> + <E value="2" /> + <Tmin units="K" value="363.15" /> + <Tmax units="K" value="803.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.785978E+08" /> + <B value="10.14483" /> + <C value="-25.41937" /> + <D value="26.03775" /> + <E value="-9.982155" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="803.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="2546" /> + <B value="828.81" /> + <C value="-2.4427" /> + <D value="0.0073064" /> + <E value="-0.0000044872" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="366.56" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="173930" /> + <B value="379.65" /> + <C value="5.6292" /> + <D value="0.017939" /> + <E value="-0.000013551" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="550.54" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60762" /> + <B value="-515.4" /> + <C value="13.307" /> + <D value="-0.000026823" /> + <E value="-1.013E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.53731" /> + <B value="401.04" /> + <C value="-321.41" /> + <D value="-48048" /> + <E value="-100110" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="800" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.2073" /> + <B value="1373.2" /> + <C value="-0.25871" /> + <D value="-0.0000036859" /> + <E value="2" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="550.54" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000015547" /> + <B value="0.4064" /> + <C value="630.11" /> + <D value="26.274" /> + <Tmin units="K" value="550.54" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.059552" /> + <B value="-91.592" /> + <C value="-1.7169" /> + <D value="-0.0019056" /> + <E value="1.2951E-07" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="550.54" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000078027" /> + <B value="1.0286" /> + <C value="593.39" /> + <D value="37622" /> + <Tmin units="K" value="550.54" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0090914" /> + <B value="266.35" /> + <C value="-4.4764" /> + <D value="0.0037262" /> + <E value="-0.00000553" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="803.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-54576" /> + <B value="908.74" /> + <C value="-0.58719" /> + <D value="0.00014077" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.25834" /> + <B value="-1500" /> + <C value="-9" /> + <Tmin units="K" value="275.2611" /> + <Tmax units="K" value="445.2611" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.212" /> + <B value="4475.2" /> + <C value="-88.378" /> + <Tmin units="K" value="483.15" /> + <Tmax units="K" value="711.24" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.07954" /> + <B value="-0.022051" /> + <C value="0.000012441" /> + <Tmin units="K" value="366.56" /> + <Tmax units="K" value="550.54" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.500752" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.820483E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="393.9754" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257114" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="177.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0645" /> +<SpecificGravity name="Specific gravity" units="_" value="1.08499" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.382" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.149792" /> +<UniquacR name="UNIQUAC r" units="_" value="5.997356" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.96" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.382" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19480.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.149792" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="6" /> + <group id="11" value="2" /> + <group id="13" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="6" /> + <group id="10" value="2" /> + <group id="12" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="10" value="6" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="2" /> + <group id="7" value="6" /> + <group id="8" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="6" /> + <group id="11" value="2" /> + <group id="13" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="6" /> + <group id="10" value="2" /> + <group id="12" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="83-32-9" /> +<Smiles name="SMILES" value="C12=CC=CC3=C1C(=CC=C3)CC2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="558" /> +<CompoundID name="Name" value="Biphenyl" /> +<StructureFormula name="Structure" value="(C6H5)2" /> +<Family name="Family" value="21" /> +<CriticalTemperature name="Critical temperature" units="K" value="789.26" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3847270" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.491118" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.294" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="528.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="342.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="342.372" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="84.2725" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="154.211" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.155536" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.3643" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.834E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19383" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0916799" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.066E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.82088E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.80077E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="392668" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.85769E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.08574" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.0317E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.53" /> + <B value="8.742E-09" /> + <Tmin units="K" value="342.2" /> + <Tmax units="K" value="351.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50803" /> + <B value="0.25417" /> + <C value="789.26" /> + <D value="0.2795" /> + <Tmin units="K" value="342.37" /> + <Tmax units="K" value="789.26" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="154.3401" /> + <B value="-13555.42" /> + <C value="-19.05582" /> + <D value="8.30386E-06" /> + <E value="2" /> + <Tmin units="K" value="342.37" /> + <Tmax units="K" value="789.26" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.680865E+07" /> + <B value="0.473092" /> + <C value="1.061004" /> + <D value="-2.226343" /> + <E value="1.156876" /> + <Tmin units="K" value="342.37" /> + <Tmax units="K" value="789.26" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="221670" /> + <B value="-2517.1" /> + <C value="16.838" /> + <D value="-0.039851" /> + <E value="0.000036033" /> + <Tmin units="K" value="185" /> + <Tmax units="K" value="342.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="24132" /> + <B value="-12.395" /> + <C value="11.585" /> + <D value="0.0029407" /> + <E value="-0.0000014331" /> + <Tmin units="K" value="342.2" /> + <Tmax units="K" value="623.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="79583" /> + <B value="-635.84" /> + <C value="13.574" /> + <D value="-0.00034935" /> + <E value="9.291E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26138" /> + <B value="-245.47" /> + <C value="-216.33" /> + <D value="-240010" /> + <E value="501010" /> + <Tmin units="K" value="395" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.998" /> + <B value="1574.4" /> + <C value="-0.022671" /> + <D value="-3.4058E-07" /> + <E value="2" /> + <Tmin units="K" value="373.15" /> + <Tmax units="K" value="723.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7776E-07" /> + <B value="0.70632" /> + <C value="118.6" /> + <D value="61798" /> + <Tmin units="K" value="373.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.086277" /> + <B value="-343.48" /> + <C value="0.36261" /> + <D value="-0.00791" /> + <E value="0.0000032504" /> + <Tmin units="K" value="357.65" /> + <Tmax units="K" value="528" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000031971" /> + <B value="1.1528" /> + <C value="215.14" /> + <D value="115000" /> + <Tmin units="K" value="373.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0069524" /> + <B value="142.55" /> + <C value="-3.829" /> + <D value="0.0025886" /> + <E value="-0.0000054473" /> + <Tmin units="K" value="342.37" /> + <Tmax units="K" value="789.26" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-7009.1" /> + <B value="510.44" /> + <C value="0.52814" /> + <D value="-0.0011436" /> + <E value="5.1292E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.881" /> + <B value="4024.6" /> + <C value="-97.95" /> + <Tmin units="K" value="474.02" /> + <Tmax units="K" value="707.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.8372" /> + <B value="-0.017826" /> + <C value="0.000010734" /> + <Tmin units="K" value="373.15" /> + <Tmax units="K" value="723.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.48899" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.396712E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="628.324" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="177.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.068" /> +<SpecificGravity name="Specific gravity" units="_" value="0.619296" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.36329" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.155536" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0434" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.24" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000398" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3643" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19383" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.155536" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="10" /> + <group id="11" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="10" /> + <group id="10" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="10" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="10" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="10" /> + <group id="11" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="10" /> + <group id="10" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="92-52-4" /> +<Smiles name="SMILES" value="c1ccccc1(c2ccccc2)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="64" /> +<CompoundID name="Name" value="N-dodecane" /> +<StructureFormula name="Structure" value="CH3(CH2)10CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="658" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1820000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.754" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="489.48" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="263.568" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="263.568" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.615203" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="170.338" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.22859" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.571" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.914E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15930" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1296" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.774E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.9072E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.981E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="624150" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3.684E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3026" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.51368E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.7375" /> + <B value="-0.0024301" /> + <Tmin units="K" value="105.43" /> + <Tmax units="K" value="263.57" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.30334" /> + <B value="0.23617" /> + <C value="658" /> + <D value="0.2706" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="658" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="127.8877" /> + <B value="-11582.12" /> + <C value="-15.22541" /> + <D value="6.680034E-06" /> + <E value="2" /> + <Tmin units="K" value="263.57" /> + <Tmax units="K" value="658.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.812979E+07" /> + <B value="0.939672" /> + <C value="-0.0412509" /> + <D value="-0.949322" /> + <E value="0.501567" /> + <Tmin units="K" value="263.57" /> + <Tmax units="K" value="658" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-40692" /> + <B value="2827.2" /> + <C value="-13.076" /> + <D value="0.027179" /> + <E value="0.0000013665" /> + <Tmin units="K" value="29.97" /> + <Tmax units="K" value="258.41" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="203950" /> + <B value="627.31" /> + <C value="6.2796" /> + <D value="0.014676" /> + <E value="-0.0000079758" /> + <Tmin units="K" value="263.57" /> + <Tmax units="K" value="433.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="193680" /> + <B value="-732.61" /> + <C value="13.902" /> + <D value="-0.00022284" /> + <E value="6.2257E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.89899" /> + <B value="-1118.5" /> + <C value="-43.998" /> + <D value="-559660" /> + <E value="1526700" /> + <Tmin units="K" value="329" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-83.21108" /> + <B value="4238.311" /> + <C value="11.14639" /> + <D value="-0.0000124656" /> + <E value="2" /> + <Tmin units="K" value="262.15" /> + <Tmax units="K" value="526.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.4481E-08" /> + <B value="0.85223" /> + <C value="245.71" /> + <D value="-11928" /> + <Tmin units="K" value="263.57" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.029364" /> + <B value="-108.04" /> + <C value="-0.7007" /> + <D value="-0.0040791" /> + <E value="6.1377E-07" /> + <Tmin units="K" value="263.44" /> + <Tmax units="K" value="489.47" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000055504" /> + <B value="1.4726" /> + <C value="558.15" /> + <D value="3563.6" /> + <Tmin units="K" value="489.47" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0049404" /> + <B value="162.06" /> + <C value="-4.4354" /> + <D value="0.0037865" /> + <E value="-0.0000084256" /> + <Tmin units="K" value="263.57" /> + <Tmax units="K" value="658" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="143250" /> + <B value="-60.213" /> + <C value="2.6541" /> + <D value="-0.0035189" /> + <E value="0.0000014153" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.4825" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.859" /> + <B value="3663.7" /> + <C value="-96.745" /> + <Tmin units="K" value="399.53" /> + <Tmax units="K" value="574.96" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.30944" /> + <B value="-0.030368" /> + <C value="0.000024892" /> + <Tmin units="K" value="262.15" /> + <Tmax units="K" value="526.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.75581" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.921276E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="296.4588" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2466" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="250.86" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.00586" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0894" /> +<SpecificGravity name="Specific gravity" units="_" value="0.751145" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.58069" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.228633" /> +<UniquacR name="UNIQUAC r" units="_" value="8.5462" /> +<UniquacQ name="UNIQUAC q" units="_" value="7.096" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001931" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.18518" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.561" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16036.72" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2286" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="10" /> + </ModifiedUnifac> +<CAS name="CAS number" value="112-40-3" /> +<Smiles name="SMILES" value="CCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="738" /> +<CompoundID name="Name" value="Fluorene" /> +<StructureFormula name="Structure" value="(C6H4)CH2(C6H4)" /> +<Family name="Family" value="20" /> +<CriticalTemperature name="Critical temperature" units="K" value="826" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.524" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="570.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="387.94" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="387.94" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="281.665" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="166.219" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15327" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.404163" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.806E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19820" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.3E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09367" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.019E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.869E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.901E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="381500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.9578E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95089" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.4251E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.2313" /> + <B value="-2.9598E-09" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.43683" /> + <B value="0.229" /> + <C value="826" /> + <D value="0.28571" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="826" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="141.8746" /> + <B value="-13833.84" /> + <C value="-17.04805" /> + <D value="0.0000063782" /> + <E value="2" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="870" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.581E+07" /> + <B value="1.317" /> + <C value="-1.4739" /> + <D value="-0.0034969" /> + <E value="0.61586" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="826" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="181.01" /> + <B value="986.6" /> + <C value="-3.6964" /> + <D value="0.012043" /> + <E value="-0.000010424" /> + <Tmin units="K" value="98.37" /> + <Tmax units="K" value="387.94" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="172320" /> + <B value="813.11" /> + <C value="3.2969" /> + <D value="0.023275" /> + <E value="-0.000018014" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="57825" /> + <B value="-560.42" /> + <C value="13.575" /> + <D value="-0.00027161" /> + <E value="7.5804E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-1.7303" /> + <B value="1592" /> + <C value="-617.99" /> + <D value="-13420" /> + <E value="-481950" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="800" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-33.053" /> + <B value="2454.9" /> + <C value="3.4575" /> + <D value="-0.0000042581" /> + <E value="2" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="570.44" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7084E-07" /> + <B value="0.56204" /> + <C value="373.69" /> + <D value="-49.196" /> + <Tmin units="K" value="570.44" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.013258" /> + <B value="-130.68" /> + <C value="-0.68476" /> + <D value="-0.0022566" /> + <E value="3.0043E-07" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="570.44" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00017437" /> + <B value="0.9152" /> + <C value="500.25" /> + <D value="62613" /> + <Tmin units="K" value="570.44" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0067753" /> + <B value="569.69" /> + <C value="-6.1981" /> + <D value="0.007814" /> + <E value="-0.000008755" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="826" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-79598" /> + <B value="1036.6" /> + <C value="-0.70705" /> + <D value="0.00017819" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.876" /> + <B value="4244" /> + <C value="-116.23" /> + <Tmin units="K" value="503.15" /> + <Tmax units="K" value="733.78" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.1567" /> + <B value="-0.019014" /> + <C value="0.000011754" /> + <Tmin units="K" value="387.94" /> + <Tmax units="K" value="570.44" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.517307" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.821711E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="267.486" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="193.2" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="1.5595" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0696" /> +<SpecificGravity name="Specific gravity" units="_" value="1.29618" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.349259" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.128237" /> +<UniquacR name="UNIQUAC r" units="_" value="6.174687" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.076" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-3.571" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.349259" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21645.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.128237" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="8" /> + <group id="11" value="3" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="8" /> + <group id="10" value="3" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="10" value="8" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="8" /> + <group id="8" value="4" /> + <group id="10" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="8" /> + <group id="11" value="3" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="8" /> + <group id="10" value="3" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="86-73-7" /> +<Smiles name="SMILES" value="C1=CC=CC2=C1C(C=CC=C3)=C3C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="65" /> +<CompoundID name="Name" value="N-tridecane" /> +<StructureFormula name="Structure" value="CH3(CH2)11CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="675" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1680000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.823" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.246" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="508.63" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="267.76" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="267.76" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.250959" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="184.365" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.24494" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.61" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.198E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1398" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.909E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.1177E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.771E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="663370" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.85E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3955" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.1229E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.0333" /> + <B value="-0.00042229" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="267.76" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.29787" /> + <B value="0.24164" /> + <C value="675" /> + <D value="0.29254" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="675" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.3256" /> + <B value="-12766.72" /> + <C value="-17.45421" /> + <D value="7.99709E-06" /> + <E value="2" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="675" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.732822E+07" /> + <B value="0.667983" /> + <C value="0.462399" /> + <D value="-1.329972" /> + <E value="0.649193" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="675" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-30593" /> + <B value="2351.8" /> + <C value="-3.2425" /> + <D value="-0.035182" /> + <E value="0.00013219" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="255" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37167" /> + <B value="123.48" /> + <C value="11.52" /> + <D value="0.0033147" /> + <E value="-0.0000011194" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="508.62" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="191240" /> + <B value="-657.52" /> + <C value="13.861" /> + <D value="-0.00011498" /> + <E value="3.3409E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34822" /> + <B value="-309.7" /> + <C value="-296.34" /> + <D value="-20030" /> + <E value="-158270" /> + <Tmin units="K" value="337.5" /> + <Tmax units="K" value="1858" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-81.45907" /> + <B value="4309.552" /> + <C value="10.81921" /> + <D value="-0.000011395" /> + <E value="2" /> + <Tmin units="K" value="267.67" /> + <Tmax units="K" value="540" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.0146E-08" /> + <B value="0.91936" /> + <C value="136.12" /> + <D value="2279.8" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.037294" /> + <B value="-193.16" /> + <C value="-0.1108" /> + <D value="-0.0058295" /> + <E value="0.0000022551" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="508.62" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000050471" /> + <B value="1.4806" /> + <C value="553.99" /> + <D value="7554.4" /> + <Tmin units="K" value="508.62" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.090941" /> + <B value="-41.14" /> + <C value="-1.5711" /> + <D value="-0.0017455" /> + <E value="8.9906E-07" /> + <Tmin units="K" value="267.76" /> + <Tmax units="K" value="675" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="154200" /> + <B value="-63.489" /> + <C value="2.8771" /> + <D value="-0.0038228" /> + <E value="0.0000015389" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.322" /> + <B value="4115.8" /> + <C value="-88" /> + <Tmin units="K" value="410.76" /> + <Tmax units="K" value="605.76" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.0999" /> + <B value="-0.033761" /> + <C value="0.000029279" /> + <Tmin units="K" value="267.67" /> + <Tmax units="K" value="540" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.83173" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.409996E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="282.8677" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2465" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="271.38" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.20131" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0972" /> +<SpecificGravity name="Specific gravity" units="_" value="0.758814" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.634" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.244445" /> +<UniquacR name="UNIQUAC r" units="_" value="9.2206" /> +<UniquacQ name="UNIQUAC q" units="_" value="7.636" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.42096" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.6002" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16139" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2449" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="11" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-50-5" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="805" /> +<CompoundID name="Name" value="Phenanthrene" /> +<StructureFormula name="Structure" value="C14H10" /> +<Family name="Family" value="20" /> +<CriticalTemperature name="Critical temperature" units="K" value="869" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2900000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.554" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.222" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="610.03" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="372.38" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="372.38" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="29.2781" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="178.229" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.167077" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.470716" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.961E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19910" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09956" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.084E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.012E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.0219E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="394500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.6463E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4497" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.8282E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.1455" /> + <B value="-0.0018632" /> + <Tmin units="K" value="292.61" /> + <Tmax units="K" value="372.38" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.4558" /> + <B value="0.25237" /> + <C value="869" /> + <D value="0.24848" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="869" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="275.0593" /> + <B value="-20918.1" /> + <C value="-36.87097" /> + <D value="0.0000193212" /> + <E value="2" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="869" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.2455E+07" /> + <B value="0.28979" /> + <C value="1.1393" /> + <D value="-1.9946" /> + <E value="0.92537" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="869" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-2147.6" /> + <B value="1126" /> + <C value="-5.164" /> + <D value="0.018832" /> + <E value="-0.000019443" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="300.18" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115950" /> + <B value="-43.82" /> + <C value="10.979" /> + <D value="0.0042773" /> + <E value="-0.0000023928" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66200" /> + <B value="-509.49" /> + <C value="13.435" /> + <D value="-0.000075274" /> + <E value="6.0366E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.5297" /> + <B value="-840.06" /> + <C value="-298.35" /> + <D value="228040" /> + <E value="-2652600" /> + <Tmin units="K" value="434.62" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.439" /> + <B value="2565.4" /> + <C value="1.5699" /> + <D value="3.8655E-09" /> + <E value="2" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="610.03" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000004717" /> + <B value="0.52643" /> + <C value="268.46" /> + <D value="10947" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11683" /> + <B value="-580.68" /> + <C value="-0.62222" /> + <D value="-0.006256" /> + <E value="4.1638E-07" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="610.03" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000092871" /> + <B value="0.99317" /> + <C value="671.87" /> + <D value="29972" /> + <Tmin units="K" value="610.03" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035674" /> + <B value="5.5102" /> + <C value="-2.2869" /> + <D value="-0.00066502" /> + <E value="-6.3839E-07" /> + <Tmin units="K" value="372.38" /> + <Tmax units="K" value="869" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-62288" /> + <B value="1031.8" /> + <C value="-0.68956" /> + <D value="0.00017028" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.518" /> + <B value="6374.5" /> + <C value="-31.508" /> + <Tmin units="K" value="521.65" /> + <Tmax units="K" value="764.45" /> + </AntoineVaporPressure> 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+<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.167078" /> +<UniquacR name="UNIQUAC r" units="_" value="6.562953" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.336" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.3356" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.54" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20142.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.167078" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="10" /> + <group id="11" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="10" /> + <group id="10" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="10" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="10" /> + <group id="8" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="10" /> + <group id="11" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="10" /> + <group id="10" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="85-01-8" /> +<Smiles name="SMILES" value="C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="66" /> +<CompoundID name="Name" value="N-tetradecane" /> +<StructureFormula name="Structure" value="CH3(CH2)12CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="693" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1570000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.894" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="526.76" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="279.01" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="279.01" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.252685" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="198.392" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.26132" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.644" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.427E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1501" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.044E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.3244E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.599E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="702590" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.507E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4596" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.73282E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="4.6071" /> + <B value="-1.9678E-17" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.26297" /> + <B value="0.23695" /> + <C value="693" /> + <D value="0.26861" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="693" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="141.7696" /> + <B value="-13265.67" /> + <C value="-17.07041" /> + <D value="6.905252E-06" /> + <E value="2" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="693" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.216371E+08" /> + <B value="1.28014" /> + <C value="-0.352636" /> + <D value="-1.241735" /> + <E value="0.826459" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="693" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-49970" /> + <B value="3309.6" /> + <C value="-15.927" /> + <D value="0.037566" /> + <E value="-0.000014829" /> + <Tmin units="K" value="29.98" /> + <Tmax units="K" value="279.02" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84257" /> + <B value="110.32" /> + <C value="11.507" /> + <D value="0.0033723" /> + <E value="-0.0000011739" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="526.73" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="204940" /> + <B value="-657.01" /> + <C value="13.943" /> + <D value="-0.00013248" /> + <E value="4.0902E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.3799" /> + <B value="-326.59" /> + <C value="-350.35" /> + <D value="-74172" /> + <E value="-110230" /> + <Tmin units="K" value="346.5" /> + <Tmax units="K" value="1913" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-84.61448" /> + <B value="4567.43" /> + <C value="11.25434" /> + <D value="-0.0000111579" /> + <E value="2" /> + <Tmin units="K" value="277.65" /> + <Tmax units="K" value="554.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4874E-09" /> + <B value="1.2039" /> + <C value="-69.467" /> + <D value="11809" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.039135" /> + <B value="-208.63" /> + <C value="-0.066493" /> + <D value="-0.005844" /> + <E value="0.0000021711" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="526.73" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-122.4" /> + <B value="0.86814" /> + <C value="-5.5021E+08" /> + <D value="-2.1347E+10" /> + <Tmin units="K" value="526.73" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0044248" /> + <B value="172.78" /> + <C value="-4.4693" /> + <D value="0.0037172" /> + <E value="-0.0000079542" /> + <Tmin units="K" value="279.01" /> + <Tmax units="K" value="693" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="152780" /> + <B value="54.751" /> + <C value="2.6862" /> + <D value="-0.0035472" /> + <E value="0.0000013794" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.35" /> + <B value="4247.1" /> + <C value="-94.486" /> + <Tmin units="K" value="419.9" /> + <Tmax units="K" value="605.84" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.95817" /> + <B value="-0.030978" /> + <C value="0.000024066" /> + <Tmin units="K" value="277.65" /> + <Tmax units="K" value="554.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.90219" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.768391E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="282.0005" /> +<RacketParameter name="Rackett parameter" units="_" value="0.234049" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="291.9" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.50737" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.103" /> +<SpecificGravity name="Specific gravity" units="_" value="0.762913" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.68207" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.261791" /> +<UniquacR name="UNIQUAC r" units="_" value="9.895" /> +<UniquacQ name="UNIQUAC q" units="_" value="8.176001" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.010085" /> +<MatthiasCopemanC3 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+<Smiles name="SMILES" value="CCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="67" /> +<CompoundID name="Name" value="N-pentadecane" /> +<StructureFormula name="Structure" value="CH3(CH2)13CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="708" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1480000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.966" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.243" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="543.83" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="283.072" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="283.072" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.128872" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="212.419" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.27771" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.685" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="6.729E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1603" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.179E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.5311E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.426E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="741810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3.459E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.48184" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.34237E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="4.3" /> + <B value="8.5322E-17" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="292.57" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.26611" /> + <B value="0.24483" /> + <C value="708" /> + <D value="0.29579" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="685.64" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="105.7905" /> + <B value="-12176.19" /> + <C value="-11.51031" /> + <D value="2.157424E-06" /> + <E value="2" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="708" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.334182E+08" /> + <B value="1.382258" /> + <C value="-0.345375" /> + <D value="-1.508041" /> + <E value="0.995233" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="685.64" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-31815" /> + <B value="2469.2" /> + <C value="-1.2562" /> + <D value="-0.049055" /> + <E value="0.0001557" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="270.9" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44888" /> + <B value="73.977" /> + <C value="11.979" /> + <D value="0.0027483" /> + <E value="-9.4622E-07" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="543.84" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="218790" /> + <B value="-655.87" /> + <C value="14.013" /> + <D value="-0.00013811" /> + <E value="4.3573E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.37154" /> + <B value="-266.84" /> + <C value="-432.43" /> + <D value="-95870" /> + <E value="-140270" /> + <Tmin units="K" value="353" /> + <Tmax units="K" value="1938" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-91.37005" /> + <B value="4965.801" /> + <C value="12.24551" /> + <D value="-0.0000115231" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="543.84" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2252E-08" /> + <B value="0.90575" /> + <C value="168.22" /> + <D value="3233.4" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.010742" /> + <B value="-152.75" /> + <C value="-0.43594" /> + <D value="-0.0040245" /> + <E value="0.0000012373" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="543.84" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000047787" /> + <B value="1.4851" /> + <C value="642.9" /> + <D value="182.7" /> + <Tmin units="K" value="543.84" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.070366" /> + <B value="-47.05" /> + <C value="-1.6737" /> + <D value="-0.0019561" /> + <E value="9.2369E-07" /> + <Tmin units="K" value="283.07" /> + <Tmax units="K" value="685.64" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="176100" /> + <B value="-70.041" /> + <C value="3.3232" /> + <D value="-0.0044308" /> + <E value="0.0000017861" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.805" /> + <B value="4671.3" /> + <C value="-88.708" /> + <Tmin units="K" value="434.49" /> + <Tmax units="K" value="633.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.8636" /> + <B value="-0.035377" /> + <C value="0.000030301" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="543.84" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.97724" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.007341E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.8762" /> +<RacketParameter name="Rackett parameter" units="_" value="0.245" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="312.42" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.11" /> +<SpecificGravity name="Specific gravity" units="_" value="0.770405" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.72539" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.277673" /> +<UniquacR name="UNIQUAC r" units="_" value="10.5694" /> +<UniquacQ name="UNIQUAC q" units="_" value="8.716001" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.033625" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.6743" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16282.18" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2778" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="13" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-62-9" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="717" /> +<CompoundID name="Name" value="Fluoranthene" /> +<StructureFormula name="Structure" value="C16H10" /> +<Family name="Family" value="20" /> +<CriticalTemperature name="Critical temperature" units="K" value="905" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2610000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.655" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.227" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="655.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="383.33" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="383.33" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="15.7016" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="202.251" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.184362" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.587526" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.357E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19290" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.6E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10904" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.126E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.889E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.862E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="418500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.873E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4356" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.695E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.1853" /> + <B value="-3.0518E-09" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.34656" /> + <B value="0.22699" /> + <C value="905" /> + <D value="0.28508" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="905" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="96.11781" /> + <B value="-12362.08" /> + <C value="-10.3511" /> + <D value="0.0000032319" /> + <E value="2" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="905" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.442678E+08" /> + <B value="2.403711" /> + <C value="-3.376173" /> + <D value="1.404001" /> + <E value="0.0327511" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="905" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="10497" /> + <B value="781.34" /> + <C value="-1.5505" /> + <D value="0.0075603" /> + <E value="-0.0000095863" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="383.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="241580" /> + <B value="1296.9" /> + <C value="0.78013" /> + <D value="0.023496" /> + <E value="-0.000011773" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="59938" /> + <B value="-461.32" /> + <C value="13.513" /> + <D value="-0.00005781" /> + <E value="-5.6701E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-2.6301" /> + <B value="2731" /> + <C value="-1234.5" /> + <D value="-125480" /> + <E value="-2369300" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="800" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-68.502" /> + <B value="5208.9" /> + <C value="8.4007" /> + <D value="-0.0000042979" /> + <E value="2" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="655.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010875" /> + <B value="0.41309" /> + <C value="444.51" /> + <D value="-25.424" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.045864" /> + <B value="-83.397" /> + <C value="-0.96049" /> + <D value="-0.0013219" /> + <E value="-5.1355E-10" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="655.95" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00011776" /> + <B value="0.94788" /> + <C value="660.84" /> + <D value="38292" /> + <Tmin units="K" value="655.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081035" /> + <B value="309.57" /> + <C value="-4.4853" /> + <D value="0.0031868" /> + <E value="-0.0000043723" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="905" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-68523" /> + <B value="1184.2" /> + <C value="-0.82804" /> + <D value="0.00021044" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.781" /> + <B value="7232" /> + <C value="-13.315" /> + <Tmin units="K" value="543.15" /> + <Tmax units="K" value="795.17" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.8909" /> + <B value="-0.030333" /> + <C value="0.000021268" /> + <Tmin units="K" value="383.33" /> + <Tmax units="K" value="655.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.615194" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.603459E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.9585" /> +<RacketParameter name="Rackett parameter" units="_" value="0.239005" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="222.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.4092" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0815" /> +<SpecificGravity name="Specific gravity" units="_" value="1.16484" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.5" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.184693" /> +<UniquacR name="UNIQUAC r" units="_" value="7.187871" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.504" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5027" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.5" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19277.2" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.184693" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="10" /> + <group id="11" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="10" /> + <group id="10" value="6" /> 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units="J/kmol" value="2.25E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.272E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="402000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.736E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4078" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.63094E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.2841" /> + <B value="7.4227E-17" /> + <Tmin units="K" value="295.85" /> + <Tmax units="K" value="305.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54272" /> + <B value="0.27165" /> + <C value="936" /> + <D value="0.41522" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="909.04" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.91405" /> + <B value="-11628.85" /> + <C value="-6.184331" /> + <D value="6.420723E-07" /> + <E value="2" /> + <Tmin units="K" value="423.81" /> + <Tmax units="K" value="936" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.198843E+07" /> + <B value="-0.224752" /> + <C value="1.989996" /> + <D value="-2.139885" /> + <E value="0.666532" /> + <Tmin units="K" value="423.81" /> + <Tmax units="K" value="909.04" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="34428" /> + <B value="193.16" /> + <C value="2.988" /> + <D value="-0.0075382" /> + <E value="0.0000090005" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="423.81" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="149400" /> + <B value="-94.468" /> + <C value="11.128" /> + <D value="0.0038746" /> + <E value="-0.0000019128" /> + <Tmin units="K" value="423.81" /> + <Tmax units="K" value="600" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="117680" /> + <B value="-754.3" /> + <C value="14.068" /> + <D value="-0.00069165" /> + <E value="2.0484E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.50411" /> + <B value="-846.36" /> + <C value="-528.72" /> + <D value="-815460" /> + <E value="-79126" /> + <Tmin units="K" value="468" /> + <Tmax units="K" value="1731" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-131.9" /> + <B value="8597.1" /> + <C value="17.746" /> + <D value="-0.000010523" /> + <E value="2" /> + <Tmin units="K" value="423.35" /> + <Tmax units="K" value="667.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.4284E-07" /> + <B value="0.52754" /> + <C value="289.9" /> + <D value="15025" /> + <Tmin units="K" value="423.81" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10165" /> + <B value="-731.42" /> + <C value="0.75712" /> + <D value="-0.0079846" /> + <E value="0.0000028317" /> + <Tmin units="K" value="288.65" /> + <Tmax units="K" value="550" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000092503" /> + <B value="0.97453" /> + <C value="647.35" /> + <D value="45503" /> + <Tmin units="K" value="667.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.007329" /> + <B value="346.59" /> + <C value="-4.6696" /> + <D value="0.0036569" /> + <E value="-0.0000046813" /> + <Tmin units="K" value="423.81" /> + <Tmax units="K" value="909.04" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-33015" /> + <B value="969.84" /> + <C value="-0.55466" /> + <D value="0.00011137" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.723" /> + <B value="6010.1" /> + <C value="-76.729" /> + <Tmin units="K" value="573.15" /> + <Tmax units="K" value="833.56" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="2.0317" /> + <B value="-0.026367" /> + <C value="0.000016432" /> + <Tmin units="K" value="423.35" /> + <Tmax units="K" value="667.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.615194" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.942347E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="266.6866" /> +<RacketParameter name="Rackett parameter" units="_" value="0.246034" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="222.6" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.4079" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0807" /> +<SpecificGravity name="Specific gravity" units="_" value="1.27404" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.507416" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17368" /> +<UniquacR name="UNIQUAC r" units="_" value="7.187871" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.504" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.1204" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.344" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20762.5" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17368" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="10" /> + <group id="11" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="10" /> + <group id="10" value="6" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="10" /> + <group id="11" value="6" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="10" /> + <group id="11" value="6" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="10" /> + <group id="10" value="6" /> + </ModifiedUnifac> +<CAS name="CAS number" value="129-00-0" /> +<Smiles name="SMILES" value="C1=CC2=C3C(=C1)C=CC1=CC=CC(=C31)C=C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="710" /> +<CompoundID name="Name" value="1-phenylnaphthalene" /> +<StructureFormula name="Structure" value="(C6H4)(C4H3)(C6H5)" /> +<Family name="Family" value="19" /> +<CriticalTemperature name="Critical temperature" units="K" value="849" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2630000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.656" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="607.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="318.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="318.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.282425" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="204.266" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.189925" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.530878" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.641E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19910" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1165" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.296E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.47E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.71108E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="459000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-7.92E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.3654" /> + <B value="-3.9158E-09" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.36822" /> + <B value="0.24155" /> + <C value="849" /> + <D value="0.29048" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="849" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="136.2471" /> + <B value="-14614.66" /> + <C value="-16.02104" /> + <D value="5.425361E-06" /> + <E value="2" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="849" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.0967E+08" /> + <B value="1.3201" /> + <C value="-2.3901" /> + <D value="2.4598" /> + <E value="-0.96728" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="849" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5568.7" /> + <B value="1416" /> + <C value="-6.3534" /> + <D value="0.022718" /> + <E value="-0.000029424" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="318.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="180260" /> + <B value="-2.5213" /> + <C value="10.037" /> + <D value="0.0072742" /> + <E value="-0.0000049656" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="607.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77509" /> + <B value="-521.03" /> + <C value="13.602" /> + <D value="-0.000094316" /> + <E value="9.2363E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.47323" /> + <B value="-716.5" /> + <C value="-343.69" /> + <D value="-698990" /> + <E value="1354800" /> + <Tmin units="K" value="424.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-6.144" /> + <B value="1205.6" /> + <C value="-0.56682" /> + <D value="-0.0000005706" /> + <E value="2" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="678.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000030793" /> + <B value="0.30949" /> + <C value="742.15" /> + <D value="16342" /> + <Tmin units="K" value="607.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.052282" /> + <B value="-21.251" /> + <C value="-1.3126" /> + <D value="-0.00073663" /> + <E value="-3.6032E-07" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="607.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000092251" /> + <B value="0.99676" /> + <C value="619.05" /> + <D value="42835" /> + <Tmin units="K" value="607.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0092731" /> + <B value="179.4" /> + <C value="-3.7906" /> + <D value="0.0020974" /> + <E value="-0.0000040352" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="849" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-76343" /> + <B value="1203.5" /> + <C value="-0.80842" /> + <D value="0.00020016" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.23" /> + <B value="4746.4" /> + <C value="-118.29" /> + <Tmin units="K" value="513.73" /> + <Tmax units="K" value="742.83" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-0.84135" /> + <B value="-0.019285" /> + <C value="0.000012308" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="678.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.664833" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.810728E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="345.4811" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="227.22" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0865" /> +<SpecificGravity name="Specific gravity" units="_" value="1.097" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.530878" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.189925" /> +<UniquacR name="UNIQUAC r" units="_" value="7.679631" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.184" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.530878" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19911.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.189925" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="12" /> + <group id="11" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="12" /> + <group id="10" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="12" /> + <group id="11" value="4" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="12" /> + <group id="11" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="12" /> + <group id="10" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="605-02-7" /> +<Smiles name="SMILES" value="c1(c2ccccc2)cccc2ccccc21" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="68" /> +<CompoundID name="Name" value="N-hexadecane" /> +<StructureFormula name="Structure" value="CH3(CH2)14CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="723" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.034" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.241" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="559.98" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="291.308" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="291.308" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0922432" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="226.446" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.29411" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.726" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="7.063E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16190" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1706" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.314E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.7417E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.216E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="781020" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.3358E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.5924" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.95145E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.1175" /> + <B value="-0.0038943" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="291.32" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.23237" /> + <B value="0.23642" /> + <C value="723" /> + <D value="0.28403" /> + <Tmin units="K" value="291.31" /> + <Tmax units="K" value="723" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="138.0173" /> + <B value="-14151.1" /> + <C value="-16.24379" /> + <D value="5.027608E-06" /> + <E value="2" /> + <Tmin units="K" value="288.95" /> + <Tmax units="K" value="723" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.2775E+08" /> + <B value="0.92612" /> + <C value="0.52583" /> + <D value="-2.1415" /> + <E value="1.2039" /> + <Tmin units="K" value="291.31" /> + <Tmax units="K" value="723" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-53303" /> + <B value="3589.2" /> + <C value="-16.544" /> + <D value="0.037386" /> + <E value="-0.000012242" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="291.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="387360" /> + <B value="-123.61" /> + <C value="10.738" /> + <D value="0.005" /> + <E value="-0.0000019617" /> + <Tmin units="K" value="291.31" /> + <Tmax units="K" value="560.01" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="232700" /> + <B value="-655.34" /> + <C value="14.079" /> + <D value="-0.0001451" /> + <E value="4.6597E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.50464" /> + <B value="-439.04" /> + <C value="-445.03" /> + <D value="-345290" /> + <E value="480120" /> + <Tmin units="K" value="361" /> + <Tmax units="K" value="1981" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-84.70059" /> + <B value="4841.907" /> + <C value="11.15158" /> + <D value="-9.617336E-06" /> + <E value="2" /> + <Tmin units="K" value="278.15" /> + <Tmax units="K" value="564.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3203E-07" /> + <B value="0.72722" /> + <C value="424.3" /> + <D value="4562.7" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.006807" /> + <B value="-152.97" /> + <C value="-0.44096" /> + <D value="-0.0038892" /> + <E value="0.0000012245" /> + <Tmin units="K" value="291.31" /> + <Tmax units="K" value="560.01" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000035961" /> + <B value="1.5118" /> + <C value="510.88" /> + <D value="23814" /> + <Tmin units="K" value="560.01" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0036644" /> + <B value="220.16" /> + <C value="-4.8209" /> + <D value="0.0045419" /> + <E value="-0.0000084745" /> + <Tmin units="K" value="291.31" /> + <Tmax units="K" value="723" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="417.3407" /> + <B value="1457.374" /> + <C value="-0.708733" /> + <D value="0.0000535634" /> + <E value="4.151662E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.891" /> + <B value="4049.7" /> + <C value="-127.22" /> + <Tmin units="K" value="438.29" /> + <Tmax units="K" value="632.12" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.725" /> + <B value="-0.033627" /> + <C value="0.000027668" /> + <Tmin units="K" value="278.15" /> + <Tmax units="K" value="564.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.067071" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.040714E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="281.3927" /> +<RacketParameter name="Rackett parameter" units="_" value="0.226854" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="332.94" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.64299" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.116" /> +<SpecificGravity name="Specific gravity" units="_" value="0.775481" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.74714" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.294064" /> +<UniquacR name="UNIQUAC r" units="_" value="11.24" /> +<UniquacQ name="UNIQUAC q" units="_" value="9.26" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002741" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.5125" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.7078" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16343.54" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2941" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="14" /> + </ModifiedUnifac> +<CAS name="CAS number" value="544-76-3" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="806" /> +<CompoundID name="Name" value="Chrysene" /> +<StructureFormula name="Structure" value="C18H12" /> +<Family name="Family" value="20" /> +<CriticalTemperature name="Critical temperature" units="K" value="979" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2390000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.749" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.22" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="714.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="531.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="531.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1028.09" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="228.288" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.223221" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.603008" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.74E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.33E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.12516" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.326E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.698E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.03E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="440000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.62E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.6796E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.6375" /> + <B value="-4.596E-09" /> + <Tmin units="K" value="389.35" /> + <Tmax units="K" value="398.85" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.30846" /> + <B value="0.21991" /> + <C value="979" /> + <D value="0.32162" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="979" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="171.0845" /> + <B value="-19845.5" /> + <C value="-20.41887" /> + <D value="4.689312E-06" /> + <E value="2" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="979" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.2779E+08" /> + <B value="0.96651" /> + <C value="-1.3609" /> + <D value="1.2985" /> + <E value="-0.49651" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="979" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="13800" /> + <B value="1090" /> + <C value="-0.4" /> + <D value="6.6062E-09" /> + <E value="-6.1574E-12" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="531.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="314190" /> + <B value="239.97" /> + <C value="9.0147" /> + <D value="0.0068894" /> + <E value="-0.0000035685" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="714.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="124010" /> + <B value="-668.94" /> + <C value="14.001" /> + <D value="-0.0004632" /> + <E value="1.3177E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.58487" /> + <B value="-948.55" /> + <C value="-766.23" /> + <D value="-2021000" /> + <E value="1913400" /> + <Tmin units="K" value="489.5" /> + <Tmax units="K" value="1809.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.612" /> + <B value="2823.3" /> + <C value="-0.058693" /> + <D value="2.8981E-08" /> + <E value="2" /> + <Tmin units="K" value="588.75" /> + <Tmax units="K" value="714.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4146E-07" /> + <B value="0.54263" /> + <C value="230.08" /> + <D value="-3.8758" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.032525" /> + <B value="-322.45" /> + <C value="-0.056163" /> + <D value="-0.0034819" /> + <E value="4.4935E-07" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="714.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0001111" /> + <B value="0.947" /> + <C value="689.64" /> + <D value="45041" /> + <Tmin units="K" value="714.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0048828" /> + <B value="1479.4" /> + <C value="-10.166" /> + <D value="0.012571" /> + <E value="-0.0000093954" /> + <Tmin units="K" value="531.15" /> + <Tmax units="K" value="979" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-68216" /> + <B value="1261.7" /> + <C value="-0.82371" /> + <D value="0.00019855" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.413" /> + <B value="5704.7" /> + <C value="-137.81" /> + <Tmin units="K" value="598.33" /> + <Tmax units="K" value="867.04" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="0.19518" /> + <B value="-0.020395" /> + <C value="0.000010474" /> + <Tmin units="K" value="588.75" /> + <Tmax units="K" value="714.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.724274" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.042713E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="274.4211" /> +<RacketParameter name="Rackett parameter" units="_" value="0.237646" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="259.02" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0932" /> +<SpecificGravity name="Specific gravity" units="_" value="1.27729" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.603954" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.210334" /> +<UniquacR name="UNIQUAC r" units="_" value="8.250494" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.304" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.603954" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19486.9" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.210334" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="12" /> + <group id="11" value="6" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="12" /> + <group id="10" value="6" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="12" /> + <group id="11" value="6" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="12" /> + <group id="8" value="6" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="12" /> + <group id="11" value="6" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="12" /> + <group id="10" value="6" /> + </ModifiedUnifac> +<CAS name="CAS number" value="218-01-9" /> +<Smiles name="SMILES" value="C1=CC2=C(C=C1)C=CC1=C2C=CC2=C1C=CC=C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="153" /> +<CompoundID name="Name" value="Cis-decahydronaphthalene" /> +<StructureFormula name="Structure" value="(CH2)4CHCH(CH2)4" /> +<Family name="Family" value="8" /> +<CriticalTemperature name="Critical temperature" units="K" value="702.25" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3242400" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="468.965" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="230.17" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="230.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.157166" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="138.253" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.154615" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.294204" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.206E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17625.3" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09426" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.137E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.6924E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.552E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="377730" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9489000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93532" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.89213E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.97" /> + <B value="-8.742E-09" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="239.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5563" /> + <B value="0.26613" /> + <C value="702.25" /> + <D value="0.2872" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="702.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="133.51" /> + <B value="-10671" /> + <C value="-16.446" /> + <D value="0.0000090618" /> + <E value="2" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="702.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.893812E+07" /> + <B value="1.120046" /> + <C value="-0.590284" /> + <D value="-0.648808" /> + <E value="0.601197" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="702.25" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5463.3" /> + <B value="610.38" /> + <C value="3.7884" /> + <D value="-0.041328" /> + <E value="0.00011576" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="220" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="22875" /> + <B value="183.22" /> + <C value="9.7191" /> + <D value="0.0080113" /> + <E value="-0.0000053261" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="600" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90923" /> + <B value="-788.66" /> + <C value="14.021" /> + <D value="-0.00046171" /> + <E value="0.0000001235" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.037954" /> + <B value="-145.9" /> + <C value="-175.13" /> + <D value="-52628" /> + <E value="40101" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="693.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-102.87" /> + <B value="5387.9" /> + <C value="14.086" /> + <D value="-0.000014127" /> + <E value="2" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="468.96" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2745E-07" /> + <B value="0.51364" /> + <C value="404.18" /> + <D value="49.274" /> + <Tmin units="K" value="468.96" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.087597" /> + <B value="-101" /> + <C value="-1.0253" /> + <D value="-0.0090174" /> + <E value="0.0000045064" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="468.96" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000017593" /> + <B value="1.7742" /> + <C value="317.62" /> + <D value="37605" /> + <Tmin units="K" value="468.96" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0073102" /> + <B value="159.63" /> + <C value="-4.1152" /> + <D value="0.0030369" /> + <E value="-0.0000064896" /> + <Tmin units="K" value="230.2" /> + <Tmax units="K" value="702.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-45272" /> + <B value="665.72" /> + <C value="0.42113" /> + <D value="-0.00097745" /> + <E value="4.2304E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.082" /> + <B value="3127.3" /> + <C value="-102.92" /> + <Tmin units="K" value="424.98" /> + <Tmax units="K" value="627.72" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="6.7247" /> + <B value="-0.061114" /> + <C value="0.000064934" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="468.96" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.52096" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.12599E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="395.2259" /> +<RacketParameter name="Rackett parameter" units="_" value="0.264744" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="200.58" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.23541" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0321597" /> +<SpecificGravity name="Specific gravity" units="_" value="0.90094" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.294204" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.154615" /> +<UniquacR name="UNIQUAC r" units="_" value="6.289" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.776" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.00602" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.63311" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.294204" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17625.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.154615" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="8" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="493-01-6" /> +<Smiles name="SMILES" value="C1C[C@]2(CCCC[C@]2(CC1)([H]))([H])" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="154" /> +<CompoundID name="Name" value="Trans-decahydronaphthalene" /> +<StructureFormula name="Structure" value="(CH2)4CHCH(CH2)4" /> +<Family name="Family" value="8" /> +<CriticalTemperature name="Critical temperature" units="K" value="687.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2837100" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="460.46" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="242.77" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="242.79" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.14983" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="138.253" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.159325" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.253611" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.314E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17042.7" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09426" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.137E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.8217E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.355E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="374550" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.441E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.92251" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.88088E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.68" /> + <B value="-7.1526E-09" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="252.29" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5599" /> + <B value="0.26991" /> + <C value="687.05" /> + <D value="0.2952" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="687.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="112.0059" /> + <B value="-9619.314" /> + <C value="-13.21808" /> + <D value="6.974439E-06" /> + <E value="2" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="687.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.646155E+07" /> + <B value="0.918445" /> + <C value="0.395142" /> + <D value="-2.202434" /> + <E value="1.398354" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="687.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="248890" /> + <B value="-17.544" /> + <C value="0.10636" /> + <D value="-0.00028659" /> + <E value="2.8955E-07" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="252.29" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="110470" /> + <B value="-81.629" /> + <C value="10.313" /> + <D value="0.0068781" /> + <E value="-0.0000045952" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="460.46" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81351" /> + <B value="-707.34" /> + <C value="13.793" /> + <D value="-0.00018944" /> + <E value="2.0365E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.02487" /> + <B value="-133.31" /> + <C value="-173.25" /> + <D value="-48380" /> + <E value="36572" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="673.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-47.21" /> + <B value="3037.9" /> + <C value="5.4682" /> + <D value="-0.0000042842" /> + <E value="2" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="460.46" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7061E-07" /> + <B value="0.60485" /> + <C value="153.09" /> + <D value="81.09" /> + <Tmin units="K" value="460.46" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.087771" /> + <B value="45.415" /> + <C value="-2.1613" /> + <D value="-0.0061939" /> + <E value="0.0000022159" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="460.46" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-13.928" /> + <B value="0.65448" /> + <C value="-2837300" /> + <D value="-2.043E+09" /> + <Tmin units="K" value="460.46" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0072992" /> + <B value="137.99" /> + <C value="-3.9696" /> + <D value="0.0025043" /> + <E value="-0.0000061602" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="687.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17918" /> + <B value="447.75" /> + <C value="1.0485" /> + <D value="-0.0017445" /> + <E value="7.5379E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.316" /> + <B value="3335.5" /> + <C value="-80.854" /> + <Tmin units="K" value="413.15" /> + <Tmax units="K" value="616.9" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="3.8573" /> + <B value="-0.048752" /> + <C value="0.000050406" /> + <Tmin units="K" value="242.79" /> + <Tmax units="K" value="460.46" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.52096" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.180246E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="255.6104" /> +<RacketParameter name="Rackett parameter" units="_" value="0.268306" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="200.58" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.23673" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0652" /> +<SpecificGravity name="Specific gravity" units="_" value="0.87461" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.253611" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.159325" /> +<UniquacR name="UNIQUAC r" units="_" value="6.289" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.776" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.011339" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.61125" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.253611" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17042.7" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.159325" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="8" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="8" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="493-02-7" /> +<Smiles name="SMILES" value="C1C[C@@]2(CCCC[C@]2(CC1)([H]))([H])" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1405" /> +<CompoundID name="Name" value="Methyl tert-butyl ether" /> +<StructureFormula name="Structure" value="CH3OC(CH3)3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="497.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3430000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.329" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="328.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="164.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="164.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.535656" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.1482" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.119887" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.266059" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.179E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15070" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06171" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.08E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.835E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.175E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="357800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7600000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88771" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1049E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.4" /> + <B value="-0.0084317" /> + <Tmin units="K" value="65.82" /> + <Tmax units="K" value="164.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.013" /> + <B value="0.29119" /> + <C value="513.95" /> + <D value="0.39929" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="513.94" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.31041" /> + <B value="-5322.676" /> + <C value="-6.212745" /> + <D value="3.951136E-06" /> + <E value="2" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="497.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.685222E+07" /> + <B value="4.561833" /> + <C value="-12.06881" /> + <D value="13.61234" /> + <E value="-5.569118" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="497.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11840" /> + <B value="1396" /> + <C value="-5.8523" /> + <D value="-0.0092711" /> + <E value="0.00016154" /> + <Tmin units="K" value="11.5" /> + <Tmax units="K" value="164.56" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="135550" /> + <B value="-54.229" /> + <C value="8.6558" /> + <D value="0.010329" /> + <E value="-0.0000078206" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="328.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89729" /> + <B value="-682.14" /> + <C value="12.912" /> + <D value="0.000021441" /> + <E value="-2.0192E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18862" /> + <B value="-199.25" /> + <C value="-24.367" /> + <D value="-1558.5" /> + <E value="1368.5" /> + <Tmin units="K" value="248.6" /> + <Tmax units="K" value="1809.6" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.136" /> + <B value="821.59" /> + <C value="-0.64419" /> + <D value="4.8322E-07" /> + <E value="2" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="449.93" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.6185E-07" /> + <B value="0.73614" /> + <C value="130.03" /> + <D value="-727.78" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.073008" /> + <B value="306.73" /> + <C value="-6.3111" /> + <D value="0.019235" /> + <E value="-0.000037933" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="460.87" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00023034" /> + <B value="0.92128" /> + <C value="391.6" /> + <D value="80274" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.032821" /> + <B value="-29.327" /> + <C value="-1.9813" /> + <D value="-0.0032789" /> + <E value="0.0000010144" /> + <Tmin units="K" value="164.55" /> + <Tmax units="K" value="497.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="17448" /> + <B value="439.33" /> + <C value="-0.18821" /> + <D value="0.000026432" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.427" /> + <B value="2381.9" /> + <C value="-60.58" /> + <Tmin units="K" value="299.35" /> + <Tmax units="K" value="444.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="-1.2431" /> + <B value="-0.0329" /> + <C value="0.000034374" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="449.93" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.330153" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.11761E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="303.0697" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267213" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.07186" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0447" /> +<SpecificGravity name="Specific gravity" units="_" value="0.745835" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.266059" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.119887" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0678" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.632" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.956082" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.053074" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.32865" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.266059" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15070" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.119887" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1634-04-4" /> +<Smiles name="SMILES" value="COC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1427" /> +<CompoundID name="Name" value="Methyl tert-pentyl ether" /> +<StructureFormula name="Structure" value="CH3OC(CH3)2CH2CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="534" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3040000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.386" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="359.51" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.175" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.133437" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.298071" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.465E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15480" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.90339E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07194" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.043E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.054E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.137E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="408000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0449" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.71229E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.1" /> + <B value="-6.0195E-16" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.68843" /> + <B value="0.26574" /> + <C value="534" /> + <D value="0.27067" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="534" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="127.09" /> + <B value="-8433.7" /> + <C value="-15.94" /> + <D value="0.000013112" /> + <E value="2" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="534" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.112039E+07" /> + <B value="2.144847" /> + <C value="-4.987322" /> + <D value="5.569725" /> + <E value="-2.294462" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="534" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="184600" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="96936" /> + <B value="-844.6" /> + <C value="17.426" /> + <D value="-0.01423" /> + <E value="0.000014683" /> + <Tmin units="K" value="267" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86134" /> + <B value="-503.3" /> + <C value="12.828" /> + <D value="0.00026316" /> + <E value="-9.3404E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24596" /> + <B value="-275.48" /> + <C value="-36.668" /> + <D value="-851.22" /> + <E value="-5476.3" /> + <Tmin units="K" value="267" /> + <Tmax units="K" value="1947" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.271" /> + <B value="991.37" /> + <C value="-0.019082" /> + <D value="-2.1664E-08" /> + <E value="2" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="359.51" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.9893E-08" /> + <B value="0.83491" /> + <C value="61.227" /> + <D value="-3034.8" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.10613" /> + <B value="12.391" /> + <C value="-1.3082" /> + <D value="-0.00026248" /> + <E value="-0.0000013654" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="425" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.12493" /> + <B value="0.14978" /> + <C value="1706.4" /> + <D value="1349200" /> + <Tmin units="K" value="359.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0083071" /> + <B value="83.854" /> + <C value="-3.8901" /> + <D value="0.003534" /> + <E value="-0.000010373" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="534" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="3885.8" /> + <B value="620.93" /> + <C value="-0.34528" /> + <D value="0.000073697" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.355" /> + <B value="3194.9" /> + <C value="-35.861" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="534" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="1.2135" /> + <B value="-0.051268" /> + <C value="0.000067114" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="359.51" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.387974" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.717114E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="288.555" /> +<RacketParameter name="Rackett parameter" units="_" value="0.264404" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.84722" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0516" /> +<SpecificGravity name="Specific gravity" units="_" value="0.77448" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.298071" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.133437" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7422" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.172" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.905443" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.010549" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.7281" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.298071" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15480" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.133437" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="994-05-8" /> +<Smiles name="SMILES" value="COC(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1111" /> +<CompoundID name="Name" value="2-methyl-2-butanol" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)(OH)CH3" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="545" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3790000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.323" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.27" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="375.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="264.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="264.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="161.196" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.15" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1095" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.478" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.359E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20840" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06261" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.17E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.297E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.652E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="362800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4456000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78274" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0391E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.041" /> + <B value="-0.0051748" /> + <Tmin units="K" value="105.74" /> + <Tmax units="K" value="264.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.71131" /> + <B value="0.24603" /> + <C value="545" /> + <D value="0.25077" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="529" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="111.96" /> + <B value="-9620.4" /> + <C value="-12.673" /> + <D value="0.0000022964" /> + <E value="2" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="543.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.022286E+08" /> + <B value="1.245977" /> + <C value="-0.515176" /> + <D value="-0.350588" /> + <E value="0.262112" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="543.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-3330500" /> + <B value="79184" /> + <C value="-676.61" /> + <D value="2.5428" /> + <E value="-0.0035268" /> + <Tmin units="K" value="152.5" /> + <Tmax units="K" value="214.3" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145240" /> + <B value="-80.948" /> + <C value="10.283" /> + <D value="0.0042992" /> + <E value="0.0000021924" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="375.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="74328" /> + <B value="-529.61" /> + <C value="12.79" /> + <D value="0.000073612" /> + <E value="-9.0525E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2317" /> + <B value="-245.23" /> + <C value="-25.84" /> + <D value="30078" /> + <E value="-127780" /> + <Tmin units="K" value="271.85" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-783.84" /> + <B value="31606" /> + <C value="120.39" /> + <D value="-0.00015466" /> + <E value="2" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="434.96" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.8945E-07" /> + <B value="0.71394" /> + <C value="173.97" /> + <D value="-1855.4" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.052544" /> + <B value="-120.78" /> + <C value="-0.20746" /> + <D value="-0.0081579" /> + <E value="0.0000039201" /> + <Tmin units="K" value="163.55" /> + <Tmax units="K" value="433.55" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1156.2" /> + <B value="0.93842" /> + <C value="5.9829E+09" /> + <D value="-1.5337E+11" /> + <Tmin units="K" value="375.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.004975" /> + <B value="709.64" /> + <C value="-10.143" /> + <D value="0.02288" /> + <E value="-0.000029901" /> + <Tmin units="K" value="264.35" /> + <Tmax units="K" value="543.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="35603" /> + <B value="226.55" /> + <C value="0.55283" /> + <D value="-0.00088824" /> + <E value="3.7199E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.923" /> + <B value="2458.2" /> + <C value="-113.51" /> + <Tmin units="K" value="328.15" /> + <Tmax units="K" value="484.89" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="13" /> + <A value="19.92" /> + <B value="-0.12833" /> + <C value="0.0001442" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="434.96" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.335173" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.161351E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="319.315" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248616" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="3.08387" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0428" /> +<SpecificGravity name="Specific gravity" units="_" value="0.813536" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.478" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1095" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5972" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.284" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-4.0988" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.478" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20840" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1095" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-85-4" /> +<Smiles name="SMILES" value="CCC(C)(C)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="904" /> +<CompoundID name="Name" value="Nitrogen trioxide" /> +<StructureFormula name="Structure" value="O2NNO" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="451" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6990000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.195" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.386" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="276.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="171.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="172.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="15.1767" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="76.0116" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0531885" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.431227" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.346E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="32600" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.078E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.026378" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.407E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="8.2843E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.39727E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="308450" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-8.2843E+07" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="23.709" /> + <B value="-0.0033974" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="20.15" /> + <Tmax units="K" value="170" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.7664" /> + <B value="0.37489" /> + <C value="451" /> + <D value="0.040027" /> + <E value="0" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="275.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="137.96" /> + <B value="-7584.5" /> + <C value="-17.9" /> + <D value="0.000022014" /> + <E value="2" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="425" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.1243E+07" /> + <B value="0.17457" /> + <C value="-0.20195" /> + <D value="-0.16172" /> + <E value="0.24757" /> + <Tmin units="K" value="246" /> + <Tmax units="K" value="255.5" /> + </HeatOfVaporization> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37365" /> + <B value="-232.94" /> + <C value="10.977" /> + <D value="0.00031169" /> + <E value="-1.1931E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-3.7052E-07" /> + <B value="2.2773E-08" /> + <Tmin units="K" value="276.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29751" /> + <B value="158.25" /> + <C value="-0.13576" /> + <D value="0.000041065" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.203" /> + <B value="2466.4" /> + <C value="-44.307" /> + <Tmin units="K" value="272" /> + <Tmax units="K" value="399.5" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.139908" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.391187E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="956.7623" /> +<RacketParameter name="Rackett parameter" units="_" value="0.386" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0111154" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.431227" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0531885" /> +<UniquacR name="UNIQUAC r" units="_" value="1.738827" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.7628" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.431227" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="32600" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0531885" /> +<CAS name="CAS number" value="10544-73-7" /> +<Smiles name="SMILES" value="O=N(=O)N=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="906" /> +<CompoundID name="Name" value="Nitrogen tetroxide" /> +<StructureFormula name="Structure" value="O2NNO2" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="431.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1.00312E+07" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.08249" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.233" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="294.3" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="263.01" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="261.9" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="18558.7" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="92.011" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06407" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.853274" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.918E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24123.32" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03008" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.96E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="9162960" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.785E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="304320" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.465E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.29223" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="1983170" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="21.508" /> + <B value="-2.416E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="87.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.117" /> + <B value="0.32671" /> + <C value="431.15" /> + <D value="0.20832" /> + <Tmin units="K" value="261.9" /> + <Tmax units="K" value="343.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.419" /> + <B value="-5432" /> + <C value="-7.7259" /> + <D value="0.00001711" /> + <E value="2" /> + <Tmin units="K" value="252.77" /> + <Tmax units="K" value="431.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.0678E+07" /> + <B value="0.17744" /> + <C value="-0.16521" /> + <D value="-0.11792" /> + <E value="0.13193" /> + <Tmin units="K" value="294.25" /> + <Tmax units="K" value="303.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10482" /> + <B value="1238.4" /> + <C value="-7.4993" /> + <D value="0.025528" /> + <E value="-0.000031204" /> + <Tmin units="K" value="30.18" /> + <Tmax units="K" value="300" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="112080" /> + <B value="15.081" /> + <C value="5.5387" /> + <D value="0.025083" /> + <E value="-0.000030338" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39950.82" /> + <B value="-260.1236" /> + <C value="11.41281" /> + <D value="0.000224817" /> + <E value="-1.049284E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-340.1" /> + <B value="10957" /> + <C value="53.641" /> + <D value="-0.00011365" /> + <E value="2" /> + <Tmin units="K" value="261" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000080298" /> + <B value="0.2905" /> + <C value="212.56" /> + <D value="117290" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11499" /> + <B value="26916" /> + <C value="-297.75" /> + <D value="1.089" /> + <E value="-0.0013592" /> + <Tmin units="K" value="270" /> + <Tmax units="K" value="400" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000019664" /> + <B value="1.1277" /> + <C value="265.48" /> + <D value="-210280" /> + <Tmin units="K" value="380" /> + <Tmax units="K" value="400" /> + </VaporThermalConductivity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="28036" /> + <B value="221.65" /> + <C value="-0.18724" /> + <D value="0.000054692" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.96278" /> + <B value="-1250" /> + <C value="-7.5" /> + <Tmin units="K" value="268.5945" /> + <Tmax units="K" value="438.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="26.91" /> + <B value="5073.2" /> + <C value="35.325" /> + <Tmin units="K" value="263.15" /> + <Tmax units="K" value="386.61" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4749" /> + <B value="-0.014594" /> + <Tmin units="K" value="261" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.159449" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.665358E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="148.6014" /> +<RacketParameter name="Rackett parameter" units="_" value="0.233" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-4.24638" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00859559" /> +<SpecificGravity name="Specific gravity" units="_" value="1.46343" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.853274" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.06407" /> +<UniquacR name="UNIQUAC r" units="_" value="1.982861" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.984" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.80727" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.853274" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24123.32" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.06407" /> +<CAS name="CAS number" value="10544-72-6" /> +<Smiles name="SMILES" value="O=N(=O)N(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="913" /> +<CompoundID name="Name" value="Helium-4" /> +<StructureFormula name="Structure" value="He" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="5.19" /> +<CriticalPressure name="Critical pressure" units="Pa" value="227000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0573" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.301" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="4.3" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="1.763" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="1.763" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1478.21" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="4.003" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03254" /> +<AcentricityFactor name="Acentric factor" units="_" value="-0.39" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="1222" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.00692" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.48E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="126044" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="50000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="-0.1555" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="47.969" /> + <B value="7.3751E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="1.73" /> + <Tmax units="K" value="11.23" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.31844" /> + <B value="0.089499" /> + <C value="5.21" /> + <D value="0.063807" /> + <Tmin units="K" value="1.2" /> + <Tmax units="K" value="5.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="8.8804" /> + <B value="-4.8932" /> + <C value="2.5648" /> + <D value="0.0062779" /> + <E value="2" /> + <Tmin units="K" value="1.4" /> + <Tmax units="K" value="11.26" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="191120" /> + <B value="4.6881" /> + <C value="-12.652" /> + <D value="12.947" /> + <E value="-4.5859" /> + <Tmin units="K" value="2.2" /> + <Tmax units="K" value="5.18" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-72432" /> + <B value="14.864" /> + <C value="0.90909" /> + <D value="1.9106" /> + <E value="-0.057997" /> + <Tmin units="K" value="3.7" /> + <Tmax units="K" value="11.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="1" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.016091" /> + <B value="-0.3836" /> + <C value="-3.2519E-07" /> + <D value="3.3839E-14" /> + <E value="-6.7038E-16" /> + <Tmin units="K" value="2" /> + <Tmax units="K" value="150" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-21.436" /> + <B value="10.949" /> + <C value="5.7389" /> + <D value="-0.11646" /> + <E value="2" /> + <Tmin units="K" value="2.2" /> + <Tmax units="K" value="11.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.3098E-07" /> + <B value="0.71183" /> + <C value="-10.485" /> + <D value="126.3" /> + <Tmin units="K" value="14.4" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.19278" /> + <B value="-0.8853" /> + <C value="-0.83633" /> + <D value="-0.19115" /> + <E value="0.016867" /> + <Tmin units="K" value="2.2" /> + <Tmax units="K" value="11.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00226" /> + <B value="0.7305" /> + <C value="-18.63" /> + <D value="440" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.00015359" /> + <B value="-20.248" /> + <C value="20.138" /> + <D value="-11.865" /> + <E value="1.2499" /> + <Tmin units="K" value="1.25" /> + <Tmax units="K" value="4.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="20786" /> + <B value="7.6827E-14" /> + <C value="-1.6203E-16" /> + <D value="2.6645E-20" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="1" /> + <A value="1.055" /> + <Tmin units="K" value="1" /> + <Tmax units="K" value="1500" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="15.213" /> + <B value="15.497" /> + <C value="-0.0068635" /> + <Tmin units="K" value="3.15" /> + <Tmax units="K" value="4.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="2" /> + <A value="0" /> + <B value="0" /> + <Tmin units="K" value="2.2" /> + <Tmax units="K" value="11.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.037046" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.038669E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="4.496969" /> +<RacketParameter name="Rackett parameter" units="_" value="0.301" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="2.67" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00399858" /> +<SpecificGravity name="Specific gravity" units="_" value="0.124064" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.39" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.03254" /> +<UniquacR name="UNIQUAC r" units="_" value="0.456163" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.592" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.39" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="1222" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.03254" /> +<GCmethod name="PPR78" > + <group id="23" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="200" value="1" /> + </Umr> +<CAS name="CAS number" value="7440-59-7" /> +<Smiles name="SMILES" value="[He]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="917" /> +<CompoundID name="Name" value="Fluorine" /> +<StructureFormula name="Structure" value="F2" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="144.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5215000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0662" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.288" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="84.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="53.53" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="53.48" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="252" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="37.997" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.02516" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.051" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.081E-11" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0142" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.5E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="202690" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="510360" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.57194" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="54.682" /> + <B value="-0.11345" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="23" /> + <Tmax units="K" value="53.48" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.7003" /> + <B value="0.23171" /> + <C value="144.42" /> + <D value="0.21541" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="144.41" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="19.18299" /> + <B value="-840.6862" /> + <C value="0.560464" /> + <D value="-0.0000352006" /> + <E value="2" /> + <Tmin units="K" value="53.45" /> + <Tmax units="K" value="144.41" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.7497E+07" /> + <B value="7.2112" /> + <C value="-17.699" /> + <D value="17.895" /> + <E value="-6.7781" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="144.41" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-25122" /> + <B value="3384" /> + <C value="-116.81" /> + <D value="2.5952" /> + <E value="-0.020438" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="53.54" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56031" /> + <B value="-8382.1" /> + <C value="267.49" /> + <D value="-2.7228" /> + <E value="0.0096889" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="110" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29021.05" /> + <B value="-721.5995" /> + <C value="10.44015" /> + <D value="-0.00105401" /> + <E value="3.331903E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.03545" /> + <B value="-12.768" /> + <C value="-0.0732" /> + <D value="0.032456" /> + <E value="-0.023131" /> + <Tmin units="K" value="79.37" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="9.2895" /> + <B value="-86.903" /> + <C value="-3.7445" /> + <D value="0.0000058477" /> + <E value="2" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="140" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.0875E-07" /> + <B value="0.64956" /> + <C value="73.747" /> + <D value="-637.02" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15422" /> + <B value="9.0003" /> + <C value="-1.0608" /> + <D value="-0.0018487" /> + <E value="-0.00001682" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="130" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00012664" /> + <B value="0.93229" /> + <C value="1.6645" /> + <D value="205.53" /> + <Tmin units="K" value="70" /> + <Tmax units="K" value="700" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0023955" /> + <B value="117.16" /> + <C value="-8.211" /> + <D value="0.06394" /> + <E value="-0.00037668" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="144.12" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="27829" /> + <B value="3.8829" /> + <C value="0.043734" /> + <D value="-0.000066017" /> + <E value="2.7438E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.897" /> + <B value="777.75" /> + <C value="-1.967" /> + <Tmin units="K" value="86.6" /> + <Tmax units="K" value="129.81" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-5.905" /> + <B value="-0.027953" /> + <Tmin units="K" value="53.48" /> + <Tmax units="K" value="140" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0756619" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.361966E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="106.6577" /> +<RacketParameter name="Rackett parameter" units="_" value="0.288" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="29.4" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00883306" /> +<SpecificGravity name="Specific gravity" units="_" value="1.5" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.051" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.02516" /> +<UniquacR name="UNIQUAC r" units="_" value="0.75" /> +<UniquacQ name="UNIQUAC q" units="_" value="0.88" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.051" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15210" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.02516" /> +<Umr name="UMR" > + <group id="206" value="1" /> + </Umr> +<CAS name="CAS number" value="7782-41-4" /> +<Smiles name="SMILES" value="FF" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="920" /> +<CompoundID name="Name" value="Krypton" /> +<StructureFormula name="Structure" value="Kr" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="209.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5500000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0912" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.288" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="119.74" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="115.77" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="115.78" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="73149.9" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="83.8" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.03463" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.005" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15280" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="163975" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1640130" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.47685" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="33.723" /> + <B value="-1.7802E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="115.76" /> + <Tmax units="K" value="125.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.5742" /> + <B value="0.26395" /> + <C value="209.4" /> + <D value="0.25018" /> + <Tmin units="K" value="115.76" /> + <Tmax units="K" value="209.39" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="48.208" /> + <B value="-1609" /> + <C value="-4.9593" /> + <D value="0.0000342" /> + <E value="2" /> + <Tmin units="K" value="109.95" /> + <Tmax units="K" value="209.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.7515E+07" /> + <B value="2.6595" /> + <C value="-6.0031" /> + <D value="6.068" /> + <E value="-2.2776" /> + <Tmin units="K" value="115.76" /> + <Tmax units="K" value="209.39" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="36193" /> + <B value="105.13" /> + <C value="3.9876" /> + <D value="0.048456" /> + <E value="-0.0001134" /> + <Tmin units="K" value="115.78" /> + <Tmax units="K" value="125.28" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="20754" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.047877" /> + <B value="-27.168" /> + <C value="-0.22682" /> + <D value="-0.035005" /> + <E value="0.047036" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1073.15" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.7422" /> + <B value="-0.3975" /> + <C value="-0.00054036" /> + <D value="-9.2221E-08" /> + <E value="2" /> + <Tmin units="K" value="119.75" /> + <Tmax units="K" value="129.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000018282" /> + <B value="0.5384" /> + <C value="165.83" /> + <D value="-1432.5" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1773.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.22624" /> + <B value="-10.133" /> + <C value="-0.77044" /> + <D value="-0.0023081" /> + <E value="-0.0000013009" /> + <Tmin units="K" value="115" /> + <Tmax units="K" value="209.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00075369" /> + <B value="0.52925" /> + <C value="198.58" /> + <D value="-4150.2" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="2000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0038578" /> + <B value="222.03" /> + <C value="-8.5239" /> + <D value="0.041178" /> + <E value="-0.00015364" /> + <Tmin units="K" value="115.78" /> + <Tmax units="K" value="209.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.332" /> + <B value="977.58" /> + <C value="-8.874" /> + <Tmin units="K" value="125.94" /> + <Tmax units="K" value="184.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-7.7494" /> + <B value="-1.046E-09" /> + <Tmin units="K" value="119.75" /> + <Tmax units="K" value="129.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0912" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="3.740867E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="154.7757" /> +<RacketParameter name="Rackett parameter" units="_" value="0.288" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="24.5" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0123743" /> +<SpecificGravity name="Specific gravity" units="_" value="2.42087" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.005" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.03463" /> +<UniquacR name="UNIQUAC r" units="_" value="1.12" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.12" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.005" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15280" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.03463" /> +<Umr name="UMR" > + <group id="203" value="1" /> + </Umr> +<CAS name="CAS number" value="7439-90-9" /> +<Smiles name="SMILES" value="[Kr]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="959" /> +<CompoundID name="Name" value="Xenon" /> +<StructureFormula name="Structure" value="Xe" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="289.74" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5840000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.118" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.286" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="165.01" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="161.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="161.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="81667.9" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="131.29" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04291" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.006" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15910" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="169578" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2294950" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.48315" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="26.963" /> + <B value="-2.7339E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="161.36" /> + <Tmax units="K" value="170.86" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.4063" /> + <B value="0.28552" /> + <C value="289.74" /> + <D value="0.28967" /> + <Tmin units="K" value="161.36" /> + <Tmax units="K" value="289.74" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="31.497" /> + <B value="-1758.9" /> + <C value="-1.8727" /> + <D value="0.0000091652" /> + <E value="2" /> + <Tmin units="K" value="155.55" /> + <Tmax units="K" value="290" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.740633E+07" /> + <B value="-0.233725" /> + <C value="3.148357" /> + <D value="-4.995262" /> + <E value="2.477111" /> + <Tmin units="K" value="161.36" /> + <Tmax units="K" value="289.74" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="44610" /> + <B value="-221" /> + <C value="1.0811" /> + <D value="0.026515" /> + <E value="-0.000013257" /> + <Tmin units="K" value="163.15" /> + <Tmax units="K" value="172.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.065789" /> + <B value="-49.796" /> + <C value="-0.7443" /> + <D value="-0.092289" /> + <E value="0.83555" /> + <Tmin units="K" value="144.87" /> + <Tmax units="K" value="1448.7" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.7421" /> + <B value="-0.53776" /> + <C value="-0.00050184" /> + <D value="-5.2934E-08" /> + <E value="2" /> + <Tmin units="K" value="165.02" /> + <Tmax units="K" value="174.52" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000014055" /> + <B value="0.57778" /> + <C value="188.46" /> + <D value="-312.26" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1773.15" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.012175" /> + <B value="143.58" /> + <C value="-4.2655" /> + <D value="0.011041" /> + <E value="-0.000032937" /> + <Tmin units="K" value="145.9" /> + <Tmax units="K" value="270" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00026719" /> + <B value="0.62046" /> + <C value="215.6" /> + <D value="-8144.4" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0032828" /> + <B value="498.28" /> + <C value="-11.457" /> + <D value="0.046655" /> + <E value="-0.00011349" /> + <Tmin units="K" value="161.36" /> + <Tmax units="K" value="289.74" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="20786" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.626" /> + <B value="1889.6" /> + <C value="22.713" /> + <Tmin units="K" value="174.87" /> + <Tmax units="K" value="260" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-7.7494" /> + <B value="-6.6574E-10" /> + <Tmin units="K" value="165.02" /> + <Tmax units="K" value="174.52" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.118" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.110548E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="208.8524" /> +<RacketParameter name="Rackett parameter" units="_" value="0.286" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="32.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0164353" /> +<SpecificGravity name="Specific gravity" units="_" value="2.95262" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.006" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.04291" /> +<UniquacR name="UNIQUAC r" units="_" value="1.13" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.13" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.006" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15910" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.04291" /> +<Umr name="UMR" > + <group id="204" value="1" /> + </Umr> +<CAS name="CAS number" value="7440-63-3" /> +<Smiles name="SMILES" value="[Xe]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="924" /> +<CompoundID name="Name" value="Ozone" /> +<StructureFormula name="Structure" value="O3" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="261.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5570000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.0894" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="161.8" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="22.1499" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="80.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.734621" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="47.998" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0354" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.224" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.544E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18740" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.016687" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.175E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.431E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.63164E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="238823" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2000000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.755282" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.42671E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="36.026" /> + <B value="-0.000044231" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="77.15" /> + <Tmax units="K" value="86.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.6432" /> + <B value="0.26544" /> + <C value="261.05" /> + <D value="0.25239" /> + <Tmin units="K" value="77.55" /> + <Tmax units="K" value="261" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="33.80011" /> + <B value="-2066.264" /> + <C value="-1.865143" /> + <D value="3.696996E-08" /> + <E value="2" /> + <Tmin units="K" value="80.15" /> + <Tmax units="K" value="261" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.6254E+07" /> + <B value="-0.073447" /> + <C value="0.14823" /> + <D value="0.62225" /> + <E value="-0.43277" /> + <Tmin units="K" value="80.15" /> + <Tmax units="K" value="261" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="40260" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="261.05" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="64500" /> + <B value="-60.205" /> + <C value="9.9787" /> + <D value="0.0080434" /> + <E value="-0.000010929" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="150" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32859.57" /> + <B value="-604.7407" /> + <C value="10.91207" /> + <D value="-0.000287995" /> + <E value="2.632407E-08" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.062399" /> + <B value="-35.678" /> + <C value="-1.1646" /> + <D value="22.22" /> + <E value="-31.557" /> + <Tmin units="K" value="130.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-37.036" /> + <B value="815.78" /> + <C value="4.8971" /> + <D value="-0.000047646" /> + <E value="2" /> + <Tmin units="K" value="77.55" /> + <Tmax units="K" value="208.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001896" /> + <B value="0.78539" /> + <C value="36.908" /> + <D value="-2041.9" /> + <Tmin units="K" value="80.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.23255" /> + <B value="-678.09" /> + <C value="-6.5705" /> + <D value="-0.074977" /> + <E value="0.00025391" /> + <Tmin units="K" value="77.35" /> + <Tmax units="K" value="161.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0043907" /> + <B value="0.47832" /> + <C value="709.48" /> + <D value="233.72" /> + <Tmin units="K" value="161.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0083875" /> + <B value="70.417" /> + <C value="-4.4511" /> + <D value="0.011555" /> + <E value="-0.000053029" /> + <Tmin units="K" value="77.2" /> + <Tmax units="K" value="261" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34139" /> + <B value="-31.67" /> + <C value="0.26033" /> + <D value="-0.00035752" /> + <E value="1.5074E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.205" /> + <B value="1378.5" /> + <C value="-19.313" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="232.44" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.661" /> + <B value="-0.027987" /> + <Tmin units="K" value="77.55" /> + <Tmax units="K" value="208.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.0888007" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.892771E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="84.53657" /> +<RacketParameter name="Rackett parameter" units="_" value="0.229" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="18.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0135255" /> +<SpecificGravity name="Specific gravity" units="_" value="1.25782" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.224" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0354" /> +<UniquacR name="UNIQUAC r" units="_" value="1.1" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.27" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.224" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18740" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0354" /> +<Umr name="UMR" > + <group id="211" value="1" /> + </Umr> +<CAS name="CAS number" value="10028-15-6" /> +<Smiles name="SMILES" value="O=[O+][O-]" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1893" /> +<CompoundID name="Name" value="Carbonyl sulfide" /> +<StructureFormula name="Structure" value="OCS" /> +<Family name="Family" value="24" /> +<CriticalTemperature name="Critical temperature" units="K" value="375.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6349000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.14" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="223.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="134.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="134.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="101.325" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.0751" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0510474" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.137779" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.176E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14270" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0259" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.05247E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.3841E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.692E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="231470" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4725000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.7" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.4827E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="28.192" /> + <B value="-0.022652" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="53.72" /> + <Tmax units="K" value="134.3" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.8896" /> + <B value="0.27226" /> + <C value="378.81" /> + <D value="0.25315" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="378.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.34266" /> + <B value="-3813.497" /> + <C value="-8.620386" /> + <D value="0.0000180431" /> + <E value="2" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="378.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.0555E+07" /> + <B value="0.84937" /> + <C value="-0.32129" /> + <D value="-0.52716" /> + <E value="0.40226" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="365.93" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16418" /> + <B value="1744.6" /> + <C value="-20.143" /> + <D value="0.10176" /> + <E value="-0.00014754" /> + <Tmin units="K" value="15.53" /> + <Tmax units="K" value="131.07" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="71808" /> + <B value="-8528.4" /> + <C value="73.159" /> + <D value="-0.16854" /> + <E value="0.00016953" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="378" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="28351" /> + <B value="-363.89" /> + <C value="10.752" /> + <D value="-0.00019902" /> + <E value="7.0945E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.07781" /> + <B value="-70.275" /> + <C value="-3.5992" /> + <D value="374.85" /> + <E value="-723.14" /> + <Tmin units="K" value="189.4" /> + <Tmax units="K" value="1889.4" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.091" /> + <B value="494.42" /> + <C value="-0.20653" /> + <D value="-6.4588E-07" /> + <E value="2" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="223" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000010184" /> + <B value="0.2938" /> + <C value="1012.7" /> + <D value="-12250" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.032218" /> + <B value="-41.011" /> + <C value="-0.83624" /> + <D value="-0.0051268" /> + <E value="0.0000012154" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="223" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0012701" /> + <B value="0.60437" /> + <C value="545.23" /> + <D value="3627.6" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0021071" /> + <B value="518.04" /> + <C value="-11.034" /> + <D value="0.04165" /> + <E value="-0.000087273" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="365.93" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="21713" /> + <B value="84.752" /> + <C value="-0.070005" /> + <D value="0.000020554" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.073" /> + <B value="1954.8" /> + <C value="-19.521" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="333.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.2041" /> + <B value="-0.017582" /> + <Tmin units="K" value="134.3" /> + <Tmax units="K" value="223" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.137387" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.621734E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="225.718" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="44.91" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0194842" /> +<SpecificGravity name="Specific gravity" units="_" value="1.24" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.096" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0510474" /> +<UniquacR name="UNIQUAC r" units="_" value="1.707317" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.620988" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.59245" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.02642" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.096" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14270" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0510474" /> +<GCmethod name="PPR78" > + <group id="227" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="227" value="1" /> + </Umr> +<CAS name="CAS number" value="463-58-1" /> +<Smiles name="SMILES" value="O=C=S" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1940" /> +<CompoundID name="Name" value="Sulfur hexafluoride" /> +<StructureFormula name="Structure" value="SF6" /> +<Family name="Family" value="55" /> +<CriticalTemperature name="Critical temperature" units="K" value="318.72" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3760000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.1984" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.282" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="209.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="222.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="223.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="232670" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="146.056" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.07981" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.208" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="7681" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0468" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.2E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.209E+09" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.1053E+09" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="291710" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5024200" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93506" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="9.24E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.46" /> + <B value="-3.8147E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="191.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0016" /> + <B value="0.23435" /> + <C value="318.74" /> + <D value="0.24027" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="318.73" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-17.60907" /> + <B value="-1028.369" /> + <C value="6.556299" /> + <D value="-0.0000178874" /> + <E value="2" /> + <Tmin units="K" value="215.15" /> + <Tmax units="K" value="318.69" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0769E+07" /> + <B value="8.5605" /> + <C value="-25.709" /> + <D value="29.437" /> + <E value="-11.774" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="318.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15357" /> + <B value="2400" /> + <C value="-27.232" /> + <D value="0.044332" /> + <E value="0.00082624" /> + <Tmin units="K" value="7.97" /> + <Tmax units="K" value="96.24" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119500" /> + <B value="-2040" /> + <C value="-9.5251" /> + <D value="0.005216" /> + <E value="-0.000044691" /> + <Tmin units="K" value="230.15" /> + <Tmax units="K" value="239.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="32322" /> + <B value="-368.1" /> + <C value="12.478" /> + <D value="-0.00063326" /> + <E value="1.9169E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14952" /> + <B value="-95.249" /> + <C value="-2.9927" /> + <D value="87.512" /> + <E value="-180.54" /> + <Tmin units="K" value="286.82" /> + <Tmax units="K" value="1593.45" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="20.959" /> + <B value="-457.46" /> + <C value="-4.9486" /> + <D value="0.0000065105" /> + <E value="2" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="318.69" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.9343E-07" /> + <B value="0.62415" /> + <C value="62.573" /> + <D value="13289" /> + <Tmin units="K" value="205.15" /> + <Tmax units="K" value="2000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.064331" /> + <B value="-179.32" /> + <C value="0.36969" /> + <D value="-0.0050683" /> + <E value="-0.0000040693" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="318.69" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0013269" /> + <B value="0.52727" /> + <C value="30.264" /> + <D value="73930" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018755" /> + <B value="-184.08" /> + <C value="-0.62328" /> + <D value="-0.010678" /> + <E value="0.0000067659" /> + <Tmin units="K" value="205" /> + <Tmax units="K" value="253.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="1143.5" /> + <B value="420.89" /> + <C value="-0.39558" /> + <D value="0.00012305" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.964" /> + <B value="2204.2" /> + <C value="6.0906" /> + <Tmin units="K" value="225.15" /> + <Tmax units="K" value="283.49" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-5.6415" /> + <B value="-0.0085625" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="318.69" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.248529" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.971185E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="218.3832" /> +<RacketParameter name="Rackett parameter" units="_" value="0.282" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="111.1" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.97874" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0259655" /> +<SpecificGravity name="Specific gravity" units="_" value="1.243" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.208" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.07981" /> +<UniquacR name="UNIQUAC r" units="_" value="3.085036" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.28" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="7.8864" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.208" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="7681" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.07981" /> +<Umr name="UMR" > + <group id="226" value="1" /> + </Umr> +<CAS name="CAS number" value="2551-62-4" /> +<Smiles name="SMILES" value="FS(F)(F)(F)(F)F" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1844" /> +<CompoundID name="Name" value="Dimethyl sulfoxide" /> +<StructureFormula name="Structure" value="CH3SOCH3" /> +<Family name="Family" value="70" /> +<CriticalTemperature name="Critical temperature" units="K" value="729" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5650000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.227" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.212" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="462.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="291.67" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="291.67" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="50.2288" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="78.1334" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.071277" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.280551" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.84E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="26750" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.32E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04288" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.18E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.092E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.157E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="306300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.393E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.934577" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.6054E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.743" /> + <B value="1.2716E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="278.15" /> + <Tmax units="K" value="287.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1064" /> + <B value="0.25156" /> + <C value="729" /> + <D value="0.33043" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="705.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.24911" /> + <B value="-9095.583" /> + <C value="-9.246359" /> + <D value="3.215062E-06" /> + <E value="2" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="729" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.1934E+08" /> + <B value="12.701" /> + <C value="-33.974" /> + <D value="36.922" /> + <E value="-14.839" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="705.98" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-3951.7" /> + <B value="764.12" /> + <C value="-1.607" /> + <D value="-0.0031255" /> + <E value="0.000017557" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="280" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="148920" /> + <B value="274.35" /> + <C value="2.2127" /> + <D value="0.017296" /> + <E value="-0.000001184" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="422.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="61635" /> + <B value="-582.63" /> + <C value="12.205" /> + <D value="-0.000053872" /> + <E value="2.2232E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17475" /> + <B value="-282.77" /> + <C value="-60.169" /> + <D value="75677" /> + <E value="-324810" /> + <Tmin units="K" value="363" /> + <Tmax units="K" value="1993" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="33.492" /> + <B value="223.29" /> + <C value="-7.3227" /> + <D value="0.000014294" /> + <E value="2" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="464" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.6219E-08" /> + <B value="0.83436" /> + <C value="168.37" /> + <D value="-97.445" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.081843" /> + <B value="-215.42" /> + <C value="0.15922" /> + <D value="-0.0051305" /> + <E value="0.0000011114" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="464" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0006441" /> + <B value="0.77214" /> + <C value="1010.2" /> + <D value="82198" /> + <Tmin units="K" value="462.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035188" /> + <B value="-130.57" /> + <C value="-1.0743" /> + <D value="-0.0038643" /> + <E value="0.0000013151" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="705.98" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="22599" /> + <B value="269.86" /> + <C value="-0.15903" /> + <D value="0.000036573" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="6.679602" /> + <B value="-11091.2" /> + <C value="-21.74851" /> + <Tmin units="K" value="288" /> + <Tmax units="K" value="729" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.505" /> + <B value="3949.9" /> + <C value="-67.269" /> + <Tmin units="K" value="438.5" /> + <Tmax units="K" value="642.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8682" /> + <B value="-0.011565" /> + <Tmin units="K" value="291.67" /> + <Tmax units="K" value="464" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.227469" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.322352E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="178.8339" /> +<RacketParameter name="Rackett parameter" units="_" value="0.212" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="74.67" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0325977" /> +<SpecificGravity name="Specific gravity" units="_" value="1.10543" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.280551" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.071277" /> +<UniquacR name="UNIQUAC r" units="_" value="2.8266" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.472" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.280551" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="26750" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.071277" /> +<UnifacVLE name="UNIFAC" > + <group id="68" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="68" value="1" /> + </UnifacLLE> +<Umr name="UMR" > + <group id="68" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="67" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="67-68-5" /> +<Smiles name="SMILES" value="CS(=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="69" /> +<CompoundID name="Name" value="N-heptadecane" /> +<StructureFormula name="Structure" value="CH3(CH2)15CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="736" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1340000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.103" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.242" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="574.56" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="295.127" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="295.134" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0465559" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="240.473" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.31045" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.762" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="7.355E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1808" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.449E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.939E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.083E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="820230" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.0459E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.7889" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.05618E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="4.0831" /> + <B value="-0.001532" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="118.05" /> + <Tmax units="K" value="295.13" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.1972" /> + <B value="0.22446" /> + <C value="736" /> + <D value="0.27261" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="736" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="230.4768" /> + <B value="-19512.15" /> + <C value="-29.73776" /> + <D value="0.0000119109" /> + <E value="2" /> + <Tmin units="K" value="295.13" /> + <Tmax units="K" value="736" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.1837E+08" /> + <B value="0.45937" /> + <C value="1.0501" /> + <D value="-1.8353" /> + <E value="0.77357" /> + <Tmin units="K" value="295.13" /> + <Tmax units="K" value="736" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-59944" /> + <B value="3834.8" /> + <C value="-16.853" /> + <D value="0.031845" /> + <E value="0.0000086344" /> + <Tmin units="K" value="30.46" /> + <Tmax units="K" value="270.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="341660" /> + <B value="-48.077" /> + <C value="11.234" /> + <D value="0.0041437" /> + <E value="-0.0000017269" /> + <Tmin units="K" value="295" /> + <Tmax units="K" value="575.3" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="247870" /> + <B value="-663.74" /> + <C value="14.166" /> + <D value="-0.00017722" /> + <E value="5.7891E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.44015" /> + <B value="-297.46" /> + <C value="-550.48" /> + <D value="-414510" /> + <E value="499680" /> + <Tmin units="K" value="366.69" /> + <Tmax units="K" value="1686.69" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-77.193" /> + <B value="4597" /> + <C value="9.9892" /> + <D value="-0.0000084702" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="588.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2694E-07" /> + <B value="0.5961" /> + <C value="448.22" /> + <D value="45523" /> + <Tmin units="K" value="295.13" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.015537" /> + <B value="-239.33" /> + <C value="0.042685" /> + <D value="-0.0038367" /> + <E value="8.6547E-07" /> + <Tmin units="K" value="295.13" /> + <Tmax units="K" value="575.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-115.33" /> + <B value="1.0524" /> + <C value="-2.1515E+09" /> + <D value="-1.3137E+10" /> + <Tmin units="K" value="575.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.038127" /> + <B value="-105.48" /> + <C value="-1.5195" /> + <D value="-0.0033062" /> + <E value="0.000001514" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="736" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="197990" /> + <B value="-76.576" /> + <C value="3.7692" /> + <D value="-0.0050387" /> + <E value="0.0000020333" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.204" /> + <B value="4403.1" /> + <C value="-120.35" /> + <Tmin units="K" value="448.16" /> + <Tmax units="K" value="650" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0515" /> + <B value="-0.0099131" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="588.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.149922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.058091E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="290.7544" /> +<RacketParameter name="Rackett parameter" units="_" value="0.242" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="353.46" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.9601" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.122765" /> +<SpecificGravity name="Specific gravity" units="_" value="0.779388" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.762" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.31045" /> +<UniquacR name="UNIQUAC r" units="_" value="11.9182" /> +<UniquacQ name="UNIQUAC q" units="_" value="9.796" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="4.6926" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.762" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16100" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.31045" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="15" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-78-7" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="70" /> +<CompoundID name="Name" value="N-octadecane" /> +<StructureFormula name="Structure" value="CH3(CH2)16CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="747" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1290000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.189" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="588.3" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="301.33" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="301.33" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0339091" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="254.5" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.32666" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.808" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="7.655E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.191" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.584E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.1457E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.921E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="859450" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6.1986E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.6378" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.11726E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="5.0277" /> + <B value="-0.0050559" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="301.32" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.21099" /> + <B value="0.23901" /> + <C value="748.16" /> + <D value="0.28153" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="748.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="156.4726" /> + <B value="-16120.27" /> + <C value="-18.72498" /> + <D value="5.38655E-06" /> + <E value="2" /> + <Tmin units="K" value="301.31" /> + <Tmax units="K" value="750.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.214E+08" /> + <B value="0.36333" /> + <C value="1.283" /> + <D value="-2.0514" /> + <E value="0.85175" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="723.54" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-62135" /> + <B value="4107.1" /> + <C value="-20.184" /> + <D value="0.052076" /> + <E value="-0.000032879" /> + <Tmin units="K" value="20.8" /> + <Tmax units="K" value="298.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="332820" /> + <B value="-15.176" /> + <C value="11.369" /> + <D value="0.0039066" /> + <E value="-0.0000015738" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="589.86" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="258960" /> + <B value="-641.43" /> + <C value="14.136" /> + <D value="-0.000068602" /> + <E value="1.814E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.37194" /> + <B value="-125.23" /> + <C value="-684.43" /> + <D value="-279030" /> + <E value="-217610" /> + <Tmin units="K" value="372.63" /> + <Tmax units="K" value="1712.63" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-83.956" /> + <B value="4978.7" /> + <C value="10.99" /> + <D value="-0.0000089834" /> + <E value="2" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="613.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2955E-07" /> + <B value="0.58255" /> + <C value="343.75" /> + <D value="67974" /> + <Tmin units="K" value="301.31" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.046627" /> + <B value="-130.56" /> + <C value="-0.64842" /> + <D value="-0.0017182" /> + <E value="-4.6995E-07" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="589.86" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-198.99" /> + <B value="1.1011" /> + <C value="-5.9685E+09" /> + <D value="5.2419E+11" /> + <Tmin units="K" value="589.86" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0056568" /> + <B value="50.95" /> + <C value="-3.3461" /> + <D value="0.00054721" /> + <E value="-0.0000042845" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="723.54" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="208940" /> + <B value="-79.844" /> + <C value="3.9922" /> + <D value="-0.0053425" /> + <E value="0.0000021569" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.043" /> + <B value="4346" /> + <C value="-132.5" /> + <Tmin units="K" value="450" /> + <Tmax units="K" value="653.17" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0265" /> + <B value="-0.0096674" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="613.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.234017" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.058609E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="317.6455" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="373.98" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.127864" /> +<SpecificGravity name="Specific gravity" units="_" value="0.78311" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.808" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.32666" /> +<UniquacR name="UNIQUAC r" units="_" value="12.5926" /> +<UniquacQ name="UNIQUAC q" units="_" value="10.336" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003612" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.808" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16100" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.32666" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="16" /> + </ModifiedUnifac> +<CAS name="CAS number" value="593-45-3" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="71" /> +<CompoundID name="Name" value="N-nonadecane" /> +<StructureFormula name="Structure" value="CH3(CH2)17CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="760" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1230000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.1" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.215" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="603.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="305.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="305.04" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0159089" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="268.521" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.343701" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.8271" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="7.983E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16200" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2012" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.719E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.3514E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.075E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="898930" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.02E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.68901" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.17812E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="3.6651" /> + <B value="-0.0013337" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="122.02" /> + <Tmax units="K" value="305.33" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.20149" /> + <B value="0.23831" /> + <C value="760" /> + <D value="0.29903" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="734.16" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="182.4003" /> + <B value="-17843.62" /> + <C value="-22.48728" /> + <D value="7.349606E-06" /> + <E value="2" /> + <Tmin units="K" value="305.04" /> + <Tmax units="K" value="760.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.5404E+08" /> + <B value="1.2215" /> + <C value="-0.32899" /> + <D value="-1.0541" /> + <E value="0.6821" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="758" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="171240" /> + <B value="-1715.3" /> + <C value="33.643" /> + <D value="-0.15717" /> + <E value="0.00026291" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="300" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="244790" /> + <B value="42.54" /> + <C value="11.446" /> + <D value="0.0046334" /> + <E value="-0.0000026668" /> + <Tmin units="K" value="305" /> + <Tmax units="K" value="603.05" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="274480" /> + <B value="-648.39" /> + <C value="14.221" /> + <D value="-0.00011095" /> + <E value="3.3607E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32673" /> + <B value="14.285" /> + <C value="-813.39" /> + <D value="-219560" /> + <E value="-742530" /> + <Tmin units="K" value="377.97" /> + <Tmax units="K" value="1737.97" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-84.761" /> + <B value="5101" /> + <C value="11.082" /> + <D value="-0.0000087239" /> + <E value="2" /> + <Tmin units="K" value="303.15" /> + <Tmax units="K" value="623.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.0651E-07" /> + <B value="0.58942" /> + <C value="341.93" /> + <D value="67425" /> + <Tmin units="K" value="305.04" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.057019" /> + <B value="73.111" /> + <C value="-2.1518" /> + <D value="0.0021618" /> + <E value="-0.0000035171" /> + <Tmin units="K" value="305.04" /> + <Tmax units="K" value="603.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000043333" /> + <B value="1.271" /> + <C value="2799.6" /> + <D value="138170" /> + <Tmin units="K" value="603.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0038905" /> + <B value="102.44" /> + <C value="-3.8793" /> + <D value="0.0021193" /> + <E value="-0.0000060226" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="758" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6522.3" /> + <B value="1719.5" /> + <C value="-0.89542" /> + <D value="0.00017419" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.282" /> + <B value="4624.1" /> + <C value="-129.45" /> + <Tmin units="K" value="456.75" /> + <Tmax units="K" value="662.64" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0344" /> + <B value="-0.0094781" /> + <Tmin units="K" value="303.15" /> + <Tmax units="K" value="623.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.318669" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.21838E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="196.1125" /> +<RacketParameter name="Rackett parameter" units="_" value="0.215" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="394.5" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.135494" /> +<SpecificGravity name="Specific gravity" units="_" value="0.787872" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.8271" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.343701" /> +<UniquacR name="UNIQUAC r" units="_" value="13.267" /> +<UniquacQ name="UNIQUAC q" units="_" value="10.876" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.8271" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16200" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.343701" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="17" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-92-5" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="74" /> +<CompoundID name="Name" value="N-heneicosane" /> +<StructureFormula name="Structure" value="CH3(CH2)19CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="798.64" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1391000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.197" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.211" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="629.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="313.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="313.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00621532" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="296.574" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.376581" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.942004" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="8.535E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15900" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2217" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.989E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.778E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.229E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="985000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.7698E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.678346" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.296E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="3.3536" /> + <B value="-0.0013378" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="125.34" /> + <Tmax units="K" value="313.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0010945" /> + <B value="0.018629" /> + <C value="798.64" /> + <D value="0.095543" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="778" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="107.2451" /> + <B value="-14833.82" /> + <C value="-11.21418" /> + <D value="3.606473E-07" /> + <E value="2" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="778" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.0592E+08" /> + <B value="3.1557" /> + <C value="-6.6833" /> + <D value="7.1267" /> + <E value="-3.099" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="778" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5.0726" /> + <B value="-375.05" /> + <C value="13.437" /> + <D value="-0.02297" /> + <E value="0.000013281" /> + <Tmin units="K" value="291.15" /> + <Tmax units="K" value="300.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="268470" /> + <B value="50.971" /> + <C value="11.858" /> + <D value="0.0031331" /> + <E value="-0.0000010628" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="740" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="253120" /> + <B value="-507.31" /> + <C value="13.984" /> + <D value="0.00027572" /> + <E value="-9.6316E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.73028" /> + <B value="-515.12" /> + <C value="-797.83" /> + <D value="-1492800" /> + <E value="2875300" /> + <Tmin units="K" value="389" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-25.108" /> + <B value="2540.9" /> + <C value="2.0324" /> + <D value="-0.0000013549" /> + <E value="2" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="630.79" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9575E-07" /> + <B value="0.62136" /> + <C value="718.74" /> + <D value="3255.3" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.22263" /> + <B value="31.196" /> + <C value="-1.0701" /> + <D value="0.0001617" /> + <E value="-7.0064E-07" /> + <Tmin units="K" value="313.15" /> + <Tmax units="K" value="629.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-237.86" /> + <B value="1.0527" /> + <C value="-4.9708E+09" /> + <D value="-8.9521E+10" /> + <Tmin units="K" value="629.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035118" /> + <B value="-77.945" /> + <C value="-1.8055" /> + <D value="-0.0025383" /> + <E value="0.0000008909" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="778" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-8894.6" /> + <B value="1961.7" /> + <C value="-1.0696" /> + <D value="0.00022407" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.466" /> + <B value="4900.1" /> + <C value="-136.52" /> + <Tmin units="K" value="484.54" /> + <Tmax units="K" value="704.63" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9063" /> + <B value="-0.0093353" /> + <Tmin units="K" value="313.35" /> + <Tmax units="K" value="630.79" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.486861" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.281752E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="192.611" /> +<RacketParameter name="Rackett parameter" units="_" value="0.211" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="435.54" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.158831" /> +<SpecificGravity name="Specific gravity" units="_" value="0.792195" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.942004" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.376581" /> +<UniquacR name="UNIQUAC r" units="_" value="14.6158" /> +<UniquacQ name="UNIQUAC q" units="_" value="11.956" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.942004" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15900" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.376581" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="19" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-94-7" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="75" /> +<CompoundID name="Name" value="N-docosane" /> +<StructureFormula name="Structure" value="CH3(CH2)20CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="808.83" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1339000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.252" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.209" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="641.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="318.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="317.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00359575" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="310.601" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.393226" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.973" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="8.799E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2319" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.124E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.985E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.307E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1019000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.8953E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.744627" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.357E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="3.2062" /> + <B value="-0.0012637" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="126.86" /> + <Tmax units="K" value="317.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.00088994" /> + <B value="0.017172" /> + <C value="808.83" /> + <D value="0.094179" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="787" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="270.663" /> + <B value="-22731.61" /> + <C value="-35.81794" /> + <D value="0.0000193308" /> + <E value="2" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="787" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.5383E+08" /> + <B value="1.0955" /> + <C value="-1.2067" /> + <D value="1.3977" /> + <E value="-0.85529" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="787" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="22469" /> + <B value="2585.1" /> + <C value="-4.4911" /> + <D value="0.010078" /> + <E value="-0.000009896" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="317.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94846" /> + <B value="-114.81" /> + <C value="13.466" /> + <D value="0.000531" /> + <E value="3.3532E-07" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="740" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="291820" /> + <B value="-567.43" /> + <C value="14.157" /> + <D value="0.00012912" /> + <E value="-4.9166E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.76617" /> + <B value="-496.25" /> + <C value="-894.79" /> + <D value="-1799300" /> + <E value="3495100" /> + <Tmin units="K" value="393.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-27.314" /> + <B value="2728.1" /> + <C value="2.3358" /> + <D value="-0.0000013135" /> + <E value="2" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="643.03" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8858E-07" /> + <B value="0.62154" /> + <C value="714.54" /> + <D value="4582.3" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.148" /> + <B value="-22.716" /> + <C value="-0.91136" /> + <D value="-0.00059496" /> + <E value="-3.4759E-07" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="641.75" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-270.77" /> + <B value="1.0546" /> + <C value="-5.8977E+09" /> + <D value="-1.0935E+11" /> + <Tmin units="K" value="641.75" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.03075" /> + <B value="-73.068" /> + <C value="-1.9074" /> + <D value="-0.002422" /> + <E value="7.0531E-07" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="787" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-16805" /> + <B value="2089.4" /> + <C value="-1.1669" /> + <D value="0.00025179" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.153082" /> + <B value="-1000" /> + <C value="-6" /> + <Tmin units="K" value="304.15" /> + <Tmax units="K" value="474.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.952" /> + <B value="5415.6" /> + <C value="-122.39" /> + <Tmin units="K" value="490.15" /> + <Tmax units="K" value="712.81" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7996" /> + <B value="-0.0093671" /> + <Tmin units="K" value="317.15" /> + <Tmax units="K" value="643.03" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.567299" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.316045E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="188.4938" /> +<RacketParameter name="Rackett parameter" units="_" value="0.209" /> +<FullerVolume name="Fuller et al. diffusion 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value="20" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="20" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="20" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="20" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="20" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="20" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-97-0" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="76" /> +<CompoundID name="Name" value="N-tricosane" /> +<StructureFormula name="Structure" value="CH3(CH2)21CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="818.25" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1290000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.307" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.208" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="653.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="320.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="320.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00186855" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="324.627" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.4074" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.02617" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.065E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2422" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.259E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.192E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.39E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1064000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.3974E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.8" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.417E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="3.0671" /> + <B value="-0.0011957" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="128.26" /> + <Tmax units="K" value="320.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.048866" /> + <B value="0.12922" /> + <C value="818.25" /> + <D value="0.20531" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="770.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-22.08031" /> + <B value="-9534.111" /> + <C value="8.274049" /> + <D value="-0.0000125255" /> + <E value="2" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="796" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.6434E+08" /> + <B value="1.0068" /> + <C value="-0.55169" /> + <D value="0.31454" /> + <E value="-0.3244" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="796" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="6630" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="320.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-58655" /> + <B value="-99.845" /> + <C value="13.754" /> + <D value="0.00030768" /> + <E value="3.7705E-07" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="750" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="304710" /> + <B value="-567.01" /> + <C value="14.201" /> + <D value="0.00012862" /> + <E value="-4.8999E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.80211" /> + <B value="-472.21" /> + <C value="-1000" /> + <D value="-2157000" /> + <E value="4225100" /> + <Tmin units="K" value="398" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.8394" /> + <B value="1949.8" /> + <C value="-0.47088" /> + <D value="0.0000010446" /> + <E value="2" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="654.75" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8518E-07" /> + <B value="0.61933" /> + <C value="704.01" /> + <D value="6598.3" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.18218" /> + <B value="0.19147" /> + <C value="-0.94906" /> + <D value="-0.00035642" /> + <E value="-3.5025E-07" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="653.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-232.83" /> + <B value="1.0566" /> + <C value="-5.2747E+09" /> + <D value="-9.8604E+10" /> + <Tmin units="K" value="653.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.03252" /> + <B value="-86.948" /> + <C value="-1.7797" /> + <D value="-0.0026525" /> + <E value="9.2007E-07" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="796" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-17575" /> + <B value="2183.7" /> + <C value="-1.2207" /> + <D value="0.00026363" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.773" /> + <B value="5247.8" /> + <C value="-140.8" /> + <Tmin units="K" value="493.15" /> + <Tmax units="K" value="720.94" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8318" /> + <B value="-0.0091216" /> + <Tmin units="K" value="320.65" /> + <Tmax units="K" value="654.75" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.644437" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.342746E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="187.4249" /> +<RacketParameter name="Rackett parameter" units="_" value="0.208" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="476.58" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.17165" /> +<SpecificGravity name="Specific gravity" units="_" value="0.798403" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.02617" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.4074" /> +<UniquacR name="UNIQUAC r" units="_" value="15.9646" /> +<UniquacQ name="UNIQUAC q" units="_" value="13.036" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.02617" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15800" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.4074" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="21" /> + </ModifiedUnifac> +<CAS name="CAS number" value="638-67-5" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="77" /> +<CompoundID name="Name" value="N-tetracosane" /> +<StructureFormula name="Structure" value="CH3(CH2)22CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="810" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1020000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.36" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.207" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="664.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="324.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="323.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00138507" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="338.654" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.426088" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.07102" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.321E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2524" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.394E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.4E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.472E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1097000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.4894E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.912905" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.479E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="2.705" /> + <B value="-0.000046396" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="323.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.013821" /> + <B value="0.07087" /> + <C value="810" /> + <D value="0.13885" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="804" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="118.4643" /> + <B value="-17014.83" /> + <C value="-12.51446" /> + <D value="1.109888E-07" /> + <E value="2" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="804" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.5462E+08" /> + <B value="0.24892" /> + <C value="1.8808" /> + <D value="-2.829" /> + <E value="1.1319" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="804" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-127900" /> + <B value="6840.6" /> + <C value="-42.334" /> + <D value="0.13573" /> + <E value="-0.00013432" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="290" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="397960" /> + <B value="-97.814" /> + <C value="12.108" /> + <D value="0.0038156" /> + <E value="-0.0000022229" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="664.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="318880" /> + <B value="-569.39" /> + <C value="14.249" /> + <D value="0.00012213" /> + <E value="-4.6983E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.66108" /> + <B value="-157.86" /> + <C value="-1201.7" /> + <D value="-2514500" /> + <E value="5035800" /> + <Tmin units="K" value="402" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-64.748" /> + <B value="4433" /> + <C value="8.0272" /> + <D value="-0.0000059771" /> + <E value="2" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="793.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9788E-07" /> + <B value="0.59708" /> + <C value="514.64" /> + <D value="49388" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.046069" /> + <B value="-245.01" /> + <C value="-0.62562" /> + <D value="-0.0019192" /> + <E value="-0.0000023135" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="683.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-232.02" /> + <B value="1.063" /> + <C value="-5.6529E+09" /> + <D value="-8.4042E+10" /> + <Tmin units="K" value="664.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.087025" /> + <B value="-29.702" /> + <C value="-1.7009" /> + <D value="-0.0013432" /> + <E value="5.7868E-07" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="804" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-18646" /> + <B value="2279.4" /> + <C value="-1.2759" /> + <D value="0.0002759" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.919" /> + <B value="5413.7" /> + <C value="-142.61" /> + <Tmin units="K" value="487.25" /> + <Tmax units="K" value="728.17" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2184" /> + <B value="-0.0080348" /> + <Tmin units="K" value="323.75" /> + <Tmax units="K" value="793.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.715072" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.368548E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="182.344" /> +<RacketParameter name="Rackett parameter" units="_" value="0.207" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="497.1" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.173787" /> +<SpecificGravity name="Specific gravity" units="_" value="0.797216" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.07102" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.426088" /> +<UniquacR name="UNIQUAC r" units="_" value="16.639" /> +<UniquacQ name="UNIQUAC q" units="_" value="13.576" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor 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point" units="m3/kmol" value="0.442767" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.10526" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.58E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2626" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.529E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.607E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.553E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1143000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.7739E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.856007" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.539E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="2.8278" /> + <B value="-0.0010821" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="130.66" /> + <Tmax units="K" value="326.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.00063401" /> + <B value="0.015388" /> + <C value="836.31" /> + <D value="0.093752" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="812" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-203.2504" /> + <B value="-1095.063" /> + <C value="35.1974" /> + <D value="-0.0000282197" /> + <E value="2" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="812" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.9288E+08" /> + <B value="1.8937" /> + <C value="-3.4712" /> + <D value="3.9636" /> + <E value="-1.9344" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="812" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="162660" /> + <B value="-988.28" /> + <C value="34.605" /> + <D value="-0.17879" /> + <E value="0.00032498" /> + <Tmin units="K" value="91.3" /> + <Tmax units="K" value="294.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="528340" /> + <B value="-126.87" /> + <C value="12.075" /> + <D value="0.002955" /> + <E value="-9.8642E-07" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="750" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="330530" /> + <B value="-566.25" /> + <C value="14.283" /> + <D value="0.00012874" /> + <E value="-4.9096E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.87493" /> + <B value="-408.43" /> + <C value="-1227.2" /> + <D value="-3003700" /> + <E value="5985700" /> + <Tmin units="K" value="406" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.804" /> + <B value="1971.8" /> + <C value="-0.26998" /> + <D value="3.9914E-07" /> + <E value="2" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="677.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8769E-07" /> + <B value="0.61575" /> + <C value="746.72" /> + <D value="4040.4" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0058343" /> + <B value="-203.86" /> + <C value="-0.37432" /> + <D value="-0.0029792" /> + <E value="2.4773E-07" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="675.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-266.99" /> + <B value="1.0606" /> + <C value="-6.4961E+09" /> + <D value="-1.2167E+11" /> + <Tmin units="K" value="675.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.028179" /> + <B value="-85.291" /> + <C value="-1.8555" /> + <D value="-0.0026056" /> + <E value="7.8884E-07" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="812" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-19038" /> + <B value="2371.9" /> + <C value="-1.3272" /> + <D value="0.00028688" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.542" /> + <B value="5136.2" /> + <C value="-161.6" /> + <Tmin units="K" value="503.15" /> + <Tmax units="K" value="735.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8494" /> + <B value="-0.0087525" /> + <Tmin units="K" value="326.65" /> + <Tmax units="K" value="677.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.778027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.403995E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="181.8002" /> +<RacketParameter name="Rackett parameter" units="_" value="0.205" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="517.62" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.189742" /> +<SpecificGravity name="Specific gravity" units="_" value="0.803521" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.442767" /> +<UniquacR name="UNIQUAC r" units="_" value="17.3134" /> +<UniquacQ name="UNIQUAC q" units="_" value="14.116" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.10526" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15800" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.442767" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="23" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-99-2" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="79" /> +<CompoundID name="Name" value="N-hexacosane" /> +<StructureFormula name="Structure" value="CH3(CH2)24CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="844.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1162000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.473" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.203" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="685.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="329.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="329.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000515816" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="366.707" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.4561" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.15444" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="9.83E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2729" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.664E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.814E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.636E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1176000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5.9496E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.875734" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.6E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="3.1664" /> + <B value="-0.0021136" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="292.25" /> + <Tmax units="K" value="329.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0012458" /> + <B value="0.021983" /> + <C value="844.7" /> + <D value="0.10464" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="819" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-181.3952" /> + <B value="-2296.288" /> + <C value="31.90668" /> + <D value="-0.0000256231" /> + <E value="2" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="819" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.0502E+08" /> + <B value="2.0708" /> + <C value="-3.8957" /> + <D value="4.3419" /> + <E value="-2.0579" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="819" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-38418" /> + <B value="3706.2" /> + <C value="-2.4141" /> + <D value="-0.050428" /> + <E value="0.00014632" /> + <Tmin units="K" value="13.83" /> + <Tmax units="K" value="320.36" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="657670" /> + <B value="-651.68" /> + <C value="14.164" /> + <D value="-0.00036454" /> + <E value="7.7672E-07" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="750" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="342560" /> + <B value="-564.25" /> + <C value="14.318" /> + <D value="0.00013185" /> + <E value="-5.001E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.91137" /> + <B value="-367.77" /> + <C value="-1348.9" /> + <D value="-3484600" /> + <E value="6989300" /> + <Tmin units="K" value="409.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-92.13292" /> + <B value="5845.982" /> + <C value="12.08985" /> + <D value="-8.198834E-06" /> + <E value="2" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="813.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7977E-07" /> + <B value="0.616" /> + <C value="732.48" /> + <D value="6359.2" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.020148" /> + <B value="-211.96" /> + <C value="-0.39294" /> + <D value="-0.0031327" /> + <E value="1.9698E-07" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="685.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-164.53" /> + <B value="1.0626" /> + <C value="-4.163E+09" /> + <D value="-7.6944E+10" /> + <Tmin units="K" value="685.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.066949" /> + <B value="-1.3964" /> + <C value="-2.0199" /> + <D value="-0.0011254" /> + <E value="0.0000003598" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="819" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-19227" /> + <B value="2464" /> + <C value="-1.3788" /> + <D value="0.00029808" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.698" /> + <B value="5292.3" /> + <C value="-164.22" /> + <Tmin units="K" value="509.68" /> + <Tmax units="K" value="741.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5609" /> + <B value="-0.0092454" /> + <Tmin units="K" value="329.25" /> + <Tmax units="K" value="813.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.831535" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.438745E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="177.2562" /> +<RacketParameter name="Rackett parameter" units="_" value="0.203" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="538.14" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.197603" /> +<SpecificGravity name="Specific gravity" units="_" value="0.803608" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.03" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.4561" /> +<UniquacR name="UNIQUAC r" units="_" value="17.9878" /> +<UniquacQ name="UNIQUAC q" units="_" value="14.656" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.15444" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15800" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.4561" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="24" /> + </ModifiedUnifac> +<CAS name="CAS number" value="630-01-3" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="80" /> +<CompoundID name="Name" value="N-heptacosane" /> +<StructureFormula name="Structure" value="CH3(CH2)25CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="826" /> +<CriticalPressure name="Critical pressure" units="Pa" value="883000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.58" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.203" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="695.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="332.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="332.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000283125" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="380.734" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.48815" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.21357" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.017E-09" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15810" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.28309" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.799E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.021E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.716E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1216000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6.0417E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.15" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.66E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="2.6193" /> + <B value="-0.00098572" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="132.86" /> + <Tmax units="K" value="332.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.13373" /> + <B value="0.23061" /> + <C value="826" /> + <D value="0.29272" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="800.01" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="254.28" /> + <B value="-25266" /> + <C value="-32.268" /> + <D value="0.0000098574" /> + <E value="2" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="826" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.738E+08" /> + <B value="0.55455" /> + <C value="0.6619" /> + <D value="-1.1864" /> + <E value="0.39235" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="800.01" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="131.35" /> + <B value="10430" /> + <C value="-49.252" /> + <D value="0.10336" /> + <E value="-0.000081339" /> + <Tmin units="K" value="313" /> + <Tmax units="K" value="322.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="287690" /> + <B value="-499.88" /> + <C value="15.238" /> + <D value="-0.0020847" /> + <E value="0.000001614" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="695.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="324210" /> + <B value="-507.11" /> + <C value="14.235" /> + <D value="0.00027032" /> + <E value="-9.4813E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.94678" /> + <B value="-319.68" /> + <C value="-1479.8" /> + <D value="-4020400" /> + <E value="8104800" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.337" /> + <B value="2071.7" /> + <C value="-0.014083" /> + <D value="1.056E-08" /> + <E value="2" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="695.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7943E-07" /> + <B value="0.60493" /> + <C value="599.04" /> + <D value="42458" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.12846" /> + <B value="8.4662" /> + <C value="-1.1232" /> + <D value="-0.00036291" /> + <E value="-3.8993E-07" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="695.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-177.26" /> + <B value="1.0676" /> + <C value="-4.7446E+09" /> + <D value="-7.2852E+10" /> + <Tmin units="K" value="695.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.065365" /> + <B value="-27.602" /> + <C value="-1.8659" /> + <D value="-0.0014826" /> + <E value="5.6633E-07" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="800.01" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-11687" /> + <B value="2518.7" /> + <C value="-1.3794" /> + <D value="0.00029016" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.746" /> + <B value="5352.8" /> + <C value="-170.98" /> + <Tmin units="K" value="514.09" /> + <Tmax units="K" value="727.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.756" /> + <B value="-0.0086105" /> + <Tmin units="K" value="332.15" /> + <Tmax units="K" value="695.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.871975" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.472771E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="173.3321" /> +<RacketParameter name="Rackett parameter" units="_" value="0.203" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="558.66" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.191283" /> +<SpecificGravity name="Specific gravity" units="_" value="0.805702" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.21357" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.48815" /> +<UniquacR name="UNIQUAC r" units="_" value="18.6622" /> +<UniquacQ name="UNIQUAC q" units="_" value="15.196" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.21357" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15810" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.48815" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="25" /> + </ModifiedUnifac> +<CAS name="CAS number" value="593-49-7" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="81" /> +<CompoundID name="Name" value="N-octacosane" /> +<StructureFormula name="Structure" value="CH3(CH2)26CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="843" /> +<CriticalPressure name="Critical pressure" units="Pa" value="888000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.58" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.2" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="704.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="334.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="334.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000104457" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="394.76" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.492645" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.23752" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.033E-09" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15700" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2933" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="3.934E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.228E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.799E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1255000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6.4643E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.06" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.722E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="2.5213" /> + <B value="-0.00094263" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="133.74" /> + <Tmax units="K" value="334.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0073167" /> + <B value="0.055448" /> + <C value="843" /> + <D value="0.13236" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="832" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="196.5874" /> + <B value="-22285.21" /> + <C value="-23.91336" /> + <D value="7.155924E-06" /> + <E value="2" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="832" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.0593E+08" /> + <B value="0.90796" /> + <C value="0.4061" /> + <D value="-1.298" /> + <E value="0.44283" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="832" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-84888" /> + <B value="5947.6" /> + <C value="-27.952" /> + <D value="0.062726" /> + <E value="-0.0000046784" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="250" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="494250" /> + <B value="-131.76" /> + <C value="12.406" /> + <D value="0.0033619" /> + <E value="-0.0000018387" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="704.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="335140" /> + <B value="-505.51" /> + <C value="14.268" /> + <D value="0.00027376" /> + <E value="-9.6008E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="1.7412" /> + <B value="-1526.5" /> + <C value="-1143.7" /> + <D value="-7580800" /> + <E value="1.9977E+07" /> + <Tmin units="K" value="416" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-110.67" /> + <B value="6750.2" /> + <C value="14.886" /> + <D value="-0.000010312" /> + <E value="2" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="723.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000003028" /> + <B value="0.58316" /> + <C value="487.28" /> + <D value="64252" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0095167" /> + <B value="-82.828" /> + <C value="-0.8204" /> + <D value="-0.0023614" /> + <E value="5.0131E-07" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="704.75" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-190.77" /> + <B value="1.0711" /> + <C value="-5.355E+09" /> + <D value="-7.036E+10" /> + <Tmin units="K" value="704.75" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.063455" /> + <B value="-39.315" /> + <C value="-1.8285" /> + <D value="-0.0015529" /> + <E value="5.9113E-07" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="832" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-11108" /> + <B value="2607.2" /> + <C value="-1.4263" /> + <D value="0.00029964" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.188" /> + <B value="5872" /> + <C value="-153.33" /> + <Tmin units="K" value="508.11" /> + <Tmax units="K" value="753.42" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5887" /> + <B value="-0.0088828" /> + <Tmin units="K" value="334.35" /> + <Tmax units="K" value="723.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.897158" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.499321E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="167.6674" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="579.18" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.207041" /> +<SpecificGravity name="Specific gravity" units="_" value="0.804469" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.152" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.492645" /> +<UniquacR name="UNIQUAC r" units="_" value="19.3366" /> +<UniquacQ name="UNIQUAC q" units="_" value="15.736" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.23752" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15700" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.492645" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="26" /> + </ModifiedUnifac> +<CAS name="CAS number" value="630-02-4" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="82" /> +<CompoundID name="Name" value="N-nonacosane" /> +<StructureFormula name="Structure" value="CH3(CH2)27CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="838" /> +<CriticalPressure name="Critical pressure" units="Pa" value="826000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.69" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.2" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="713.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="339.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="336.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000684619" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="408.787" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.523824" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.26531" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.066E-09" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15500" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.30355" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.069E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.435E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.879E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1295000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6.6107E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.22" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.782E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="2.4398" /> + <B value="-0.00090537" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="134.74" /> + <Tmax units="K" value="336.85" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.12857" /> + <B value="0.23366" /> + <C value="838" /> + <D value="0.30121" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="811.62" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-4.241455" /> + <B value="-11668.64" /> + <C value="5.534214" /> + <D value="-8.103778E-06" /> + <E value="2" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="838" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.9213E+08" /> + <B value="0.53282" /> + <C value="0.78359" /> + <D value="-0.96953" /> + <E value="0.062608" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="811.62" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="7750" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="336.85" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-89782" /> + <B value="-199.31" /> + <C value="14.448" /> + <D value="-0.00027681" /> + <E value="5.1812E-07" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="713.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="383900" /> + <B value="-568.27" /> + <C value="14.435" /> + <D value="0.00012081" /> + <E value="-4.6695E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="1.0196" /> + <B value="-209.07" /> + <C value="-1754" /> + <D value="-5213400" /> + <E value="1.0619E+07" /> + <Tmin units="K" value="419" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.543" /> + <B value="2141.6" /> + <C value="0.0076776" /> + <D value="-5.4408E-09" /> + <E value="2" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="713.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7904E-07" /> + <B value="0.59854" /> + <C value="575.23" /> + <D value="50800" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1272" /> + <B value="8.851" /> + <C value="-1.1267" /> + <D value="-0.00035068" /> + <E value="-3.6961E-07" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="713.95" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-257.69" /> + <B value="1.0697" /> + <C value="-7.2501E+09" /> + <D value="-1.1593E+11" /> + <Tmin units="K" value="713.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.067484" /> + <B value="-24.584" /> + <C value="-1.877" /> + <D value="-0.0013532" /> + <E value="4.7688E-07" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="811.62" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-22489" /> + <B value="2750.8" /> + <C value="-1.5436" /> + <D value="0.00033453" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.591" /> + <B value="5404.9" /> + <C value="-176.93" /> + <Tmin units="K" value="516.55" /> + <Tmax units="K" value="732.49" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7316" /> + <B value="-0.0085077" /> + <Tmin units="K" value="336.85" /> + <Tmax units="K" value="713.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.69" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.533337E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="166.673" /> +<RacketParameter name="Rackett parameter" units="_" value="0.2" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="599.7" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.207949" /> +<SpecificGravity name="Specific gravity" units="_" value="0.809984" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.31" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.523824" /> +<UniquacR name="UNIQUAC r" units="_" value="20.011" /> +<UniquacQ name="UNIQUAC q" units="_" value="16.276" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.26531" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15500" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.523824" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="27" /> + </ModifiedUnifac> +<CAS name="CAS number" value="630-03-5" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="55" /> +<CompoundID name="Name" value="Squalane" /> +<StructureFormula name="Structure" value="((CH3)2CH(C3H6CH(CH3))2C2H4)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="863" /> +<CriticalPressure name="Critical pressure" units="Pa" value="868000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.64" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.198" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="623.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="235.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="235.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.70072E-12" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="422.813" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.526135" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.915303" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.147E-09" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.31372" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.198E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.896E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.868E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1272000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.7E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.8" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.85E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="2.5508" /> + <B value="-0.001356" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="94.06" /> + <Tmax units="K" value="235.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.15996" /> + <B value="0.26223" /> + <C value="863" /> + <D value="0.38604" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="863" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="518.45" /> + <B value="-40342" /> + <C value="-70.491" /> + <D value="0.00002486" /> + <E value="2" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="863" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.3274E+08" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="863" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="21100" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="235.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-38276" /> + <B value="-113.46" /> + <C value="13.728" /> + <D value="0.001186" /> + <E value="-3.7363E-07" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="720" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="369830" /> + <B value="-553.39" /> + <C value="14.489" /> + <D value="0.00010319" /> + <E value="-3.8186E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="1.4043" /> + <B value="-1190.2" /> + <C value="-1952.6" /> + <D value="-3198600" /> + <E value="3136900" /> + <Tmin units="K" value="431.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="118" /> + <A value="-347.8968" /> + <B value="71874.9" /> + <C value="53.72611" /> + <D value="-0.0000616157" /> + <E value="1.3" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="720" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.2128E-07" /> + <B value="0.5436" /> + <C value="144.2" /> + <D value="25.787" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.045427" /> + <B value="7.6198" /> + <C value="-1.8982" /> + <D value="-0.00026051" /> + <E value="-5.9557E-07" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="720" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000056714" /> + <B value="1.0625" /> + <C value="551.79" /> + <D value="75579" /> + <Tmin units="K" value="720" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.068044" /> + <B value="-20.425" /> + <C value="-1.8668" /> + <D value="-0.0015438" /> + <E value="7.0904E-07" /> + <Tmin units="K" value="235.15" /> + <Tmax units="K" value="863" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-51533" /> + <B value="2946.8" /> + <C value="-1.7001" /> + <D value="0.00038015" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.512" /> + <B value="5091.9" /> + <C value="-151.93" /> + <Tmin units="K" value="532.15" /> + <Tmax units="K" value="763.87" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="15.101" /> + <B value="-0.059092" /> + <Tmin units="K" value="233.15" /> + <Tmax units="K" value="720" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="1.64" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="1.536483E-09" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="165.546" /> +<RacketParameter name="Rackett parameter" units="_" value="0.198" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="620.22" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.21451" /> +<SpecificGravity name="Specific gravity" units="_" value="0.810331" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.2" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.526135" /> +<UniquacR name="UNIQUAC r" units="_" value="20.6854" /> +<UniquacQ name="UNIQUAC q" units="_" value="16.816" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.915303" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14490" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.526135" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="28" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-01-3" /> +<Smiles name="SMILES" value="CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="18" /> +<CompoundID name="Name" value="2-methylhexane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)(CH2)3CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="530.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2730000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="363.18" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="154.9" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="154.9" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00429886" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1486" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.331" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.167E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07848" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.098E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.9472E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3470000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="420410" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9184000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.021" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.45935E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.913" /> + <B value="-0.0071489" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="61.96" /> + <Tmax units="K" value="154.9" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.4821" /> + <B value="0.23526" /> + <C value="530.41" /> + <D value="0.23824" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="530.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.20617" /> + <B value="-6876.202" /> + <C value="-10.31895" /> + <D value="8.219062E-06" /> + <E value="2" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="530.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.861947E+07" /> + <B value="0.640142" /> + <C value="-0.832218" /> + <D value="0.945728" /> + <E value="-0.370956" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="510.64" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-93650" /> + <B value="5393.4" /> + <C value="-66.789" /> + <D value="0.4004" /> + <E value="-0.00085798" /> + <Tmin units="K" value="60" /> + <Tmax units="K" value="154.91" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="142210" /> + <B value="82.605" /> + <C value="8.5784" /> + <D value="0.010085" /> + <E value="-0.000006336" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="363.2" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88324" /> + <B value="-552.27" /> + <C value="13.044" /> + <D value="0.00017909" /> + <E value="-6.2753E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24129" /> + <B value="-294.06" /> + <C value="-38.004" /> + <D value="-4376.2" /> + <E value="6364" /> + <Tmin units="K" value="265" /> + <Tmax units="K" value="1931" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.237" /> + <B value="971.42" /> + <C value="-0.18335" /> + <D value="0.0000010057" /> + <E value="2" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="363.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000041509" /> + <B value="0.28637" /> + <C value="700.76" /> + <D value="14523" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.060786" /> + <B value="305.44" /> + <C value="-6.3461" /> + <D value="0.018265" /> + <E value="-0.000033419" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="426.33" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000062491" /> + <B value="1.0749" /> + <C value="-62.587" /> + <D value="153720" /> + <Tmin units="K" value="363.2" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013533" /> + <B value="18.468" /> + <C value="-3.0315" /> + <D value="-0.00031495" /> + <E value="-0.0000041446" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="510.64" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="28702" /> + <B value="385.57" /> + <C value="0.45281" /> + <D value="-0.00082105" /> + <E value="3.3998E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.843" /> + <B value="2915.6" /> + <C value="-50.214" /> + <Tmin units="K" value="318.13" /> + <Tmax units="K" value="473.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.256" /> + <B value="-0.015273" /> + <Tmin units="K" value="154.9" /> + <Tmax units="K" value="363.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425893" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.009769E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="274.9013" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.44187" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0548484" /> +<SpecificGravity name="Specific gravity" units="_" value="0.682411" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.331" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1486" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1734" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.392" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002745" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.96509" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.331" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14730" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1486" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="591-76-4" /> +<Smiles name="SMILES" value="CC(C)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="19" /> +<CompoundID name="Name" value="3-methylhexane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)CH2CH2CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="535.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2810000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.404" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="365" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="153.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="153.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00321303" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14674" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.323" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.078E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14950" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07848" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.098E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.9133E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5080000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="425930" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9460000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0009" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.46177E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.934" /> + <B value="-0.007197" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="61.5" /> + <Tmax units="K" value="153.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53784" /> + <B value="0.24926" /> + <C value="535.2" /> + <D value="0.22945" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="535.19" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="86.76736" /> + <B value="-6773.074" /> + <C value="-9.77749" /> + <D value="7.535909E-06" /> + <E value="2" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="535.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.817768E+07" /> + <B value="1.085699" /> + <C value="-1.05321" /> + <D value="0.37877" /> + <E value="0.0254378" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="515.12" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-60717" /> + <B value="5410" /> + <C value="-46.69" /> + <D value="0.17474" /> + <E value="-0.00023062" /> + <Tmin units="K" value="89.2" /> + <Tmax units="K" value="289.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="151720" /> + <B value="437.07" /> + <C value="3.0907" /> + <D value="0.032504" /> + <E value="-0.000034822" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="365" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80171" /> + <B value="-511.41" /> + <C value="12.979" /> + <D value="0.00025345" /> + <E value="-8.5984E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24147" /> + <B value="-297.07" /> + <C value="-38.97" /> + <D value="-4831.4" /> + <E value="7213.9" /> + <Tmin units="K" value="267" /> + <Tmax units="K" value="1947" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.794" /> + <B value="999.53" /> + <C value="0.086997" /> + <D value="-2.3727E-07" /> + <E value="2" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="365" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.5226E-07" /> + <B value="0.55481" /> + <C value="210.53" /> + <D value="14.061" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.14432" /> + <B value="11.474" /> + <C value="-1.2132" /> + <D value="-0.00022172" /> + <E value="-0.0000010949" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="425" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000041038" /> + <B value="1.1288" /> + <C value="-121.44" /> + <D value="150080" /> + <Tmin units="K" value="365" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014185" /> + <B value="14.535" /> + <C value="-2.9491" /> + <D value="-0.00055881" /> + <E value="-0.0000037071" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="515.12" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-9515.9" /> + <B value="684.74" /> + <C value="-0.35808" /> + <D value="0.000070956" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.869" /> + <B value="2945.4" /> + <C value="-49.691" /> + <Tmin units="K" value="325.5" /> + <Tmax units="K" value="474.97" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8534" /> + <B value="-0.016863" /> + <Tmin units="K" value="153.75" /> + <Tmax units="K" value="365" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425893" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.109797E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="255.2548" /> +<RacketParameter name="Rackett parameter" units="_" value="0.255" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.35301" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0540085" /> +<SpecificGravity name="Specific gravity" units="_" value="0.692371" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.323" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14674" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1734" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.392" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002806" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.7712" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.323" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14950" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14674" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="589-34-4" /> +<Smiles name="SMILES" value="CCC(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="20" /> +<CompoundID name="Name" value="3-ethylpentane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH2CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="540.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2890000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4158" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="366.63" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="154.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="154.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00170947" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1444" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.311" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.943E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15040" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0784799" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.098E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.89661E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.09202E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="411540" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9547890" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.99001" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.4642E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.258" /> + <B value="-0.0073712" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="61.82" /> + <Tmax units="K" value="154.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.56112" /> + <B value="0.24813" /> + <C value="540.61" /> + <D value="0.27074" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="540.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="89.99315" /> + <B value="-6915.896" /> + <C value="-10.27777" /> + <D value="8.039283E-06" /> + <E value="2" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="540.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3257E+07" /> + <B value="1.2647" /> + <C value="-2.6729" /> + <D value="3.1124" /> + <E value="-1.3109" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="520.28" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="197190" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="540.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152590" /> + <B value="204.56" /> + <C value="5.9318" /> + <D value="0.021701" /> + <E value="-0.000022224" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="300" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="102980" /> + <B value="-630.04" /> + <C value="13.15" /> + <D value="0.000058616" /> + <E value="-2.6799E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24168" /> + <B value="-300.63" /> + <C value="-39.661" /> + <D value="-8353.5" /> + <E value="16171" /> + <Tmin units="K" value="270.3" /> + <Tmax units="K" value="1971.32" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.885" /> + <B value="1001.1" /> + <C value="0.10351" /> + <D value="-0.0000003544" /> + <E value="2" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="366.62" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.1521E-07" /> + <B value="0.52741" /> + <C value="287.77" /> + <D value="1840.5" /> + <Tmin units="K" value="366.62" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.055574" /> + <B value="4.7874" /> + <C value="-1.5746" /> + <D value="-0.0003945" /> + <E value="-0.0000016303" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="366.62" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000065519" /> + <B value="1.0691" /> + <C value="-74.423" /> + <D value="161360" /> + <Tmin units="K" value="366.62" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012077" /> + <B value="20.986" /> + <C value="-3.0408" /> + <D value="-0.00022974" /> + <E value="-0.0000045333" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="520.28" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="63173" /> + <B value="162.52" /> + <C value="0.96789" /> + <D value="-0.0013392" /> + <E value="0.0000005303" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.873" /> + <B value="2975.2" /> + <C value="-48.333" /> + <Tmin units="K" value="326.9" /> + <Tmax units="K" value="479.64" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9085" /> + <B value="-0.016578" /> + <Tmin units="K" value="154.55" /> + <Tmax units="K" value="366.62" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425892" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.792969E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="304.1931" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.36464" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0540613" /> +<SpecificGravity name="Specific gravity" units="_" value="0.704619" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.311" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1444" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1734" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.392" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000168" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.76463" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.311" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15040" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1444" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="617-78-7" /> +<Smiles name="SMILES" value="CCC(CC)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="21" /> +<CompoundID name="Name" value="2,2-dimethylpentane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="520.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2770000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4158" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="352.32" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="149.34" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="149.34" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00317517" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14967" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.287" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.922E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14260" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07847" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.118E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.06146E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="550000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="392580" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5824000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96525" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.45048E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.9776" /> + <B value="-0.0074425" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="59.74" /> + <Tmax units="K" value="149.34" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5639" /> + <B value="0.25328" /> + <C value="520.51" /> + <D value="0.25578" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="520.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.15112" /> + <B value="-6377.959" /> + <C value="-9.646055" /> + <D value="8.426861E-06" /> + <E value="2" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="520.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.34663E+07" /> + <B value="0.794603" /> + <C value="-0.00994342" /> + <D value="-0.969824" /> + <E value="0.623819" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="503" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-151610" /> + <B value="8029.6" /> + <C value="-109.32" /> + <D value="0.68084" /> + <E value="-0.0014889" /> + <Tmin units="K" value="69.95" /> + <Tmax units="K" value="149.43" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129920" /> + <B value="-35.818" /> + <C value="9.4637" /> + <D value="0.0091865" /> + <E value="-0.0000074351" /> + <Tmin units="K" value="149.43" /> + <Tmax units="K" value="310" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80553" /> + <B value="-507.91" /> + <C value="12.99" /> + <D value="0.00027095" /> + <E value="-7.6982E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25329" /> + <B value="-290.61" /> + <C value="-31.592" /> + <D value="-7598.3" /> + <E value="14076" /> + <Tmin units="K" value="260.25" /> + <Tmax units="K" value="1898.25" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-24.348" /> + <B value="1370.4" /> + <C value="2.2619" /> + <D value="-0.0000092505" /> + <E value="2" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="352.34" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.1425E-07" /> + <B value="0.61072" /> + <C value="160.83" /> + <D value="5436.3" /> + <Tmin units="K" value="352.34" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.052706" /> + <B value="3.783" /> + <C value="-1.5822" /> + <D value="-0.00046167" /> + <E value="-0.0000017248" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="352.34" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000010009" /> + <B value="1.3247" /> + <C value="-199.43" /> + <D value="115550" /> + <Tmin units="K" value="352.34" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010753" /> + <B value="30.074" /> + <C value="-3.2695" /> + <D value="0.00035683" /> + <E value="-0.0000056635" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="500.97" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="10934" /> + <B value="502.71" /> + <C value="0.23389" /> + <D value="-0.00063356" /> + <E value="2.8552E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.759" /> + <B value="2846.1" /> + <C value="-44.131" /> + <Tmin units="K" value="313.48" /> + <Tmax units="K" value="463.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.8111" /> + <B value="-0.019605" /> + <Tmin units="K" value="149.34" /> + <Tmax units="K" value="352.34" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425834" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.823625E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="288.9511" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.424" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0539877" /> +<SpecificGravity name="Specific gravity" units="_" value="0.682101" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.287" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14967" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1727" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.472" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.003786" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.86847" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.287" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14260" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14967" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="590-35-2" /> +<Smiles name="SMILES" value="CC(C)(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="22" /> +<CompoundID name="Name" value="2,3-dimethylpentane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="537.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2910000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.393" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="362.91" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14505" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.297" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.917E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14820" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07847" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.097E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.941E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5610000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414550" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88928" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.45567E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.21" /> + <B value="-5.0318E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60743" /> + <B value="0.26317" /> + <C value="537.3" /> + <D value="0.2444" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="537.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.051" /> + <B value="-6444.3" /> + <C value="-8.9383" /> + <D value="0.0000069583" /> + <E value="2" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="537.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.686611E+07" /> + <B value="1.319959" /> + <C value="-1.914129" /> + <D value="1.410201" /> + <E value="-0.377243" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="517.44" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5151" /> + <B value="688.15" /> + <C value="37.701" /> + <D value="-0.85477" /> + <E value="0.0056064" /> + <Tmin units="K" value="11.98" /> + <Tmax units="K" value="81.37" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="144370" /> + <B value="-45.964" /> + <C value="9.0642" /> + <D value="0.010184" /> + <E value="-0.0000082901" /> + <Tmin units="K" value="83.99" /> + <Tmax units="K" value="385.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33579" /> + <B value="-324.43" /> + <C value="12.683" /> + <D value="0.00063287" /> + <E value="-2.0243E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24143" /> + <B value="-309.97" /> + <C value="-36.759" /> + <D value="-3835.1" /> + <E value="5611.3" /> + <Tmin units="K" value="268" /> + <Tmax units="K" value="1955" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-16.952" /> + <B value="1255.2" /> + <C value="0.89405" /> + <D value="-0.0000015964" /> + <E value="2" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="362.93" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000005037" /> + <B value="0.54462" /> + <C value="227.41" /> + <D value="8.0354" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.054333" /> + <B value="2.0859" /> + <C value="-1.4922" /> + <D value="-0.00079317" /> + <E value="-0.0000012037" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="362.93" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000019733" /> + <B value="1.2301" /> + <C value="-158.93" /> + <D value="129950" /> + <Tmin units="K" value="362.93" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013919" /> + <B value="16.742" /> + <C value="-2.9807" /> + <D value="-0.00044342" /> + <E value="-0.0000038565" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="517.44" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-35869" /> + <B value="804.08" /> + <C value="-0.53662" /> + <D value="0.00018516" /> + <E value="-2.6024E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.174" /> + <B value="3137.4" /> + <C value="-38.214" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="537.3" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0645" /> + <B value="-0.018776" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="362.93" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425834" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.011665E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="259.8926" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.18338" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0536701" /> +<SpecificGravity name="Specific gravity" units="_" value="0.699521" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.297" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14505" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1726" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.388" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001338" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.27172" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.297" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14820" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14505" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="565-59-3" /> +<Smiles name="SMILES" value="CC(C)C(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="23" /> +<CompoundID name="Name" value="2,4-dimethylpentane" /> +<StructureFormula name="Structure" value="(CH3)2CHCH2CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="519.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4175" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="353.62" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="153.908" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="153.912" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0066994" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14995" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.931E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14290" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07847" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.097E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.0167E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3310000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="397000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6845000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.98683" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.454E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8066" /> + <B value="-0.0070643" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="61.56" /> + <Tmax units="K" value="153.91" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49944" /> + <B value="0.24101" /> + <C value="519.81" /> + <D value="0.23086" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="519.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="86.23433" /> + <B value="-6498.287" /> + <C value="-9.772628" /> + <D value="8.133363E-06" /> + <E value="2" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="519.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.636917E+07" /> + <B value="1.083678" /> + <C value="-0.919235" /> + <D value="0.1428" /> + <E value="0.13605" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="500.54" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12608" /> + <B value="1762.6" /> + <C value="-13.048" /> + <D value="0.063651" /> + <E value="-0.00007828" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="153.97" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90283" /> + <B value="22.117" /> + <C value="10.293" /> + <D value="0.0058192" /> + <E value="-0.0000033296" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="353.64" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66100" /> + <B value="-427.67" /> + <C value="12.876" /> + <D value="0.00036594" /> + <E value="-1.1245E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24162" /> + <B value="-300.13" /> + <C value="-33.208" /> + <D value="-3009.2" /> + <E value="4339.2" /> + <Tmin units="K" value="259.89" /> + <Tmax units="K" value="1898" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.849" /> + <B value="1204.5" /> + <C value="0.70216" /> + <D value="-0.0000021284" /> + <E value="2" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="353.64" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.8633E-07" /> + <B value="0.67603" /> + <C value="100.62" /> + <D value="-68.047" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.10048" /> + <B value="3.798" /> + <C value="-1.3824" /> + <D value="-0.00040413" /> + <E value="-0.0000011783" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="353.64" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0002569" /> + <B value="0.9033" /> + <C value="147.33" /> + <D value="182490" /> + <Tmin units="K" value="353.64" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012625" /> + <B value="19.642" /> + <C value="-3.0872" /> + <D value="-0.00025299" /> + <E value="-0.0000045089" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="500.54" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-26049" /> + <B value="814.18" /> + <C value="-0.5747" /> + <D value="0.00020154" /> + <E value="-2.0786E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.806" /> + <B value="2858.9" /> + <C value="-45.57" /> + <Tmin units="K" value="314.93" /> + <Tmax units="K" value="463.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3132" /> + <B value="-0.018947" /> + <Tmin units="K" value="153.91" /> + <Tmax units="K" value="353.64" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425834" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.863866E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="284.6761" /> +<RacketParameter name="Rackett parameter" units="_" value="0.265" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.47506" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0543304" /> +<SpecificGravity name="Specific gravity" units="_" value="0.676494" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.304" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14995" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1726" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.388" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000811" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.0567" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.304" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14290" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14995" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-08-7" /> +<Smiles name="SMILES" value="CC(C)CC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="24" /> +<CompoundID name="Name" value="3,3-dimethylpentane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="536.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2950000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4141" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="359.19" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="138.7" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="138.7" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000229687" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1454" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.269" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.768E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14530" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07847" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.118E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.0146E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2719600" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="398150" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7066780" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93732" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.45458E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.356" /> + <B value="-0.0082936" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="55.48" /> + <Tmax units="K" value="138.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.57981" /> + <B value="0.25238" /> + <C value="536.41" /> + <D value="0.28345" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="536.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="74.58125" /> + <B value="-6059.883" /> + <C value="-7.986446" /> + <D value="6.250113E-06" /> + <E value="2" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="536.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.254E+07" /> + <B value="1.1834" /> + <C value="-1.8011" /> + <D value="1.5275" /> + <E value="-0.48856" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="515.47" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10707" /> + <B value="1309.2" /> + <C value="-1.4394" /> + <D value="-0.047767" /> + <E value="0.00027764" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="138.75" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122500" /> + <B value="86.779" /> + <C value="8.7861" /> + <D value="0.0099608" /> + <E value="-0.0000069264" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="370" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="67595" /> + <B value="-428.94" /> + <C value="12.79" /> + <D value="0.00052141" /> + <E value="-1.6453E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23671" /> + <B value="-275.05" /> + <C value="-39.954" /> + <D value="-5103.8" /> + <E value="7728.1" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.1051" /> + <B value="998.94" /> + <C value="-0.73694" /> + <D value="0.0000026961" /> + <E value="2" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="359.21" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.3561E-07" /> + <B value="0.48169" /> + <C value="385.32" /> + <D value="9.0702" /> + <Tmin units="K" value="359.21" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.050708" /> + <B value="3.465" /> + <C value="-1.5874" /> + <D value="-0.00046821" /> + <E value="-0.000001622" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="359.21" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000069501" /> + <B value="1.0643" /> + <C value="-68.32" /> + <D value="160740" /> + <Tmin units="K" value="359.21" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012361" /> + <B value="17.687" /> + <C value="-3.0268" /> + <D value="-0.00037187" /> + <E value="-0.0000042897" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="515.47" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-3990.9" /> + <B value="610.41" /> + <C value="-0.061527" /> + <D value="-0.00029616" /> + <E value="1.5149E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.798" /> + <B value="2942.1" /> + <C value="-41.889" /> + <Tmin units="K" value="325.25" /> + <Tmax units="K" value="477.89" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.473" /> + <B value="-0.020618" /> + <Tmin units="K" value="138.7" /> + <Tmax units="K" value="359.21" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425834" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.576266E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.3011" /> +<RacketParameter name="Rackett parameter" units="_" value="0.274" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.41501" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0543081" /> +<SpecificGravity name="Specific gravity" units="_" value="0.696441" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.269" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1454" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1727" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.472" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004779" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.77243" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.269" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14530" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1454" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="562-49-2" /> +<Smiles name="SMILES" value="CCC(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="25" /> +<CompoundID name="Name" value="2,2,3-trimethylbutane" /> +<StructureFormula name="Structure" value="(CH3)3CCH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="531.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2950000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3976" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="354.01" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="248.253" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="248.57" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="914.054" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.204" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14615" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.25" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.96E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07846" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.117E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.04765E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4600000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="383340" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2261030" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.90201" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.45223E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.2018" /> + <B value="-0.0041183" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="99.43" /> + <Tmax units="K" value="248.57" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.36152" /> + <B value="0.20413" /> + <C value="531.16" /> + <D value="0.1958" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="531.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="68.92285" /> + <B value="-5729.492" /> + <C value="-7.139255" /> + <D value="5.482993E-06" /> + <E value="2" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="532.22" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.4282E+07" /> + <B value="0.37696" /> + <C value="0.13995" /> + <D value="-0.28638" /> + <E value="0.1473" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="531.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-88737" /> + <B value="3960" /> + <C value="-26.907" /> + <D value="0.088352" /> + <E value="-0.00010431" /> + <Tmin units="K" value="109.37" /> + <Tmax units="K" value="248.58" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95157" /> + <B value="-51.889" /> + <C value="10.538" /> + <D value="0.0057229" /> + <E value="-0.0000043706" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="354.03" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="64561" /> + <B value="-425.21" /> + <C value="12.779" /> + <D value="0.00055174" /> + <E value="-1.7221E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.14216" /> + <B value="-209.59" /> + <C value="-43.536" /> + <D value="-1884.6" /> + <E value="974.47" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="15.143" /> + <B value="240.01" /> + <C value="-4.2433" /> + <D value="0.0000080652" /> + <E value="2" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="354.03" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.5825E-08" /> + <B value="0.78963" /> + <C value="152.98" /> + <D value="-29510" /> + <Tmin units="K" value="343.45" /> + <Tmax units="K" value="535.25" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.044619" /> + <B value="-214.12" /> + <C value="0.30167" /> + <D value="-0.0096656" /> + <E value="0.0000053979" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="354.03" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000030164" /> + <B value="1.1874" /> + <C value="-102.65" /> + <D value="141040" /> + <Tmin units="K" value="354.03" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.029346" /> + <B value="-148.89" /> + <C value="-1.2217" /> + <D value="-0.0050964" /> + <E value="0.0000023937" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="531.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5911.6" /> + <B value="611.63" /> + <C value="-0.083727" /> + <D value="-0.00025093" /> + <E value="1.3162E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.742" /> + <B value="2891.8" /> + <C value="-40.291" /> + <Tmin units="K" value="320.3" /> + <Tmax units="K" value="472.71" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9222" /> + <B value="-0.01192" /> + <Tmin units="K" value="248.57" /> + <Tmax units="K" value="354.03" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.425775" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.722577E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="294.8922" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.26" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.33657" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0538741" /> +<SpecificGravity name="Specific gravity" units="_" value="0.694069" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.25" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14615" /> +<UniquacR name="UNIQUAC r" units="_" value="5.1719" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.468" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.64331" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.25" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14250" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14615" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="464-06-2" /> +<Smiles name="SMILES" value="CC(C)(C)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="28" /> +<CompoundID name="Name" value="2-methylheptane" /> +<StructureFormula name="Structure" value="(CH3)2CH(CH2)4CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="559.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2480000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4882" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="390.8" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="164.16" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="164.16" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0010587" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16463" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.378" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.57E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08871" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.233E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.154E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.18E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="459570" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.1878E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0962" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06933E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.7811" /> + <B value="-0.005901" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="65.66" /> + <Tmax units="K" value="164.16" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.40246" /> + <B value="0.22797" /> + <C value="559.66" /> + <D value="0.23428" /> + <Tmin units="K" value="164.15" /> + <Tmax units="K" value="559.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.9971" /> + <B value="-7746.664" /> + <C value="-11.37588" /> + <D value="8.143433E-06" /> + <E value="2" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="559.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.657838E+07" /> + <B value="1.352117" /> + <C value="-1.871983" /> + <D value="1.354613" /> + <E value="-0.391149" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="544" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18952" /> + <B value="1822.8" /> + <C value="-7.7108" /> + <D value="0.011722" /> + <E value="0.000030044" /> + <Tmin units="K" value="18" /> + <Tmax units="K" value="164.19" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66821" /> + <B value="33.207" /> + <C value="11.285" /> + <D value="0.0021902" /> + <E value="8.6142E-07" /> + <Tmin units="K" value="164" /> + <Tmax units="K" value="530" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108850" /> + <B value="-612.4" /> + <C value="13.327" /> + <D value="-0.0000091854" /> + <E value="-2.9587E-09" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27395" /> + <B value="-342.75" /> + <C value="-53.371" /> + <D value="-19390" /> + <E value="42045" /> + <Tmin units="K" value="279.82" /> + <Tmax units="K" value="1785.82" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.3762" /> + <B value="968.16" /> + <C value="-0.65227" /> + <D value="0.0000018143" /> + <E value="2" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="423.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.5347E-07" /> + <B value="0.55194" /> + <C value="231.19" /> + <D value="-1256.6" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.00038221" /> + <B value="38.981" /> + <C value="-2.075" /> + <D value="0.00062625" /> + <E value="-0.0000038423" /> + <Tmin units="K" value="164.15" /> + <Tmax units="K" value="503.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000048089" /> + <B value="1.0964" /> + <C value="-142.76" /> + <D value="170130" /> + <Tmin units="K" value="390.8" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014212" /> + <B value="12.912" /> + <C value="-2.9385" /> + <D value="-0.00062163" /> + <E value="-0.0000032482" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="538.88" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="43709" /> + <B value="342.46" /> + <C value="0.80975" /> + <D value="-0.0013047" /> + <E value="5.4626E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.942" /> + <B value="3153.9" /> + <C value="-55.828" /> + <Tmin units="K" value="336.84" /> + <Tmax units="K" value="503.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8962" /> + <B value="-0.015367" /> + <Tmin units="K" value="164.16" /> + <Tmax units="K" value="423.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486909" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.398487E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="286.2166" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.42249" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0616339" /> +<SpecificGravity name="Specific gravity" units="_" value="0.702794" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.378" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16463" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8478" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.932" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002094" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.83669" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.378" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15050" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16463" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="592-27-8" /> +<Smiles name="SMILES" value="CC(C)CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="29" /> +<CompoundID name="Name" value="3-methylheptane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)(CH2)3CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="563.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2550000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4711" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="392.08" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="152.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="152.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000523002" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16278" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.371" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.49E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15180" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08871" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.233E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1251E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.275E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="465510" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.163E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0872" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.0721E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8888" /> + <B value="-0.0064444" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="61.04" /> + <Tmax units="K" value="152.6" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.48768" /> + <B value="0.25064" /> + <C value="563.66" /> + <D value="0.24544" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="563.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.76732" /> + <B value="-7652.539" /> + <C value="-10.86325" /> + <D value="7.450521E-06" /> + <E value="2" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="563.67" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.899021E+07" /> + <B value="1.39863" /> + <C value="-1.771662" /> + <D value="1.093723" /> + <E value="-0.270846" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="548" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22283" /> + <B value="1860.6" /> + <C value="-6.4838" /> + <D value="-0.0071294" /> + <E value="0.00010229" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="152.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137930" /> + <B value="50.329" /> + <C value="9.9028" /> + <D value="0.0059467" /> + <E value="-0.0000024618" /> + <Tmin units="K" value="107.25" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="103080" /> + <B value="-583.42" /> + <C value="13.271" /> + <D value="0.000052348" /> + <E value="-2.126E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32697" /> + <B value="-423.7" /> + <C value="-35.42" /> + <D value="-43617" /> + <E value="102800" /> + <Tmin units="K" value="281.8" /> + <Tmax units="K" value="1799.84" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.3817" /> + <B value="976.23" /> + <C value="-0.66335" /> + <D value="0.0000021183" /> + <E value="2" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="392.08" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000069865" /> + <B value="0.21161" /> + <C value="854.03" /> + <D value="-2592.5" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.043161" /> + <B value="22.706" /> + <C value="-1.6829" /> + <D value="-0.000063735" /> + <E value="-0.0000020484" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="503.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000042535" /> + <B value="1.1138" /> + <C value="-151.71" /> + <D value="168420" /> + <Tmin units="K" value="392.08" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010132" /> + <B value="18.511" /> + <C value="-3.0971" /> + <D value="-0.000087581" /> + <E value="-0.0000046928" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="541.97" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="950.75" /> + <B value="729.2" /> + <C value="-0.35201" /> + <D value="0.000060241" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.965" /> + <B value="3188.8" /> + <C value="-54.285" /> + <Tmin units="K" value="342.54" /> + <Tmax units="K" value="506" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4083" /> + <B value="-0.017071" /> + <Tmin units="K" value="152.6" /> + <Tmax units="K" value="392.08" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486909" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.554483E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.2871" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.46447" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.06101" /> +<SpecificGravity name="Specific gravity" units="_" value="0.709859" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.371" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16278" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8478" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.932" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004039" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.98948" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.371" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15180" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16278" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="589-81-1" /> +<Smiles name="SMILES" value="CCC(C)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="30" /> +<CompoundID name="Name" value="4-methylheptane" /> +<StructureFormula name="Structure" value="CH3(CH2)2CH(CH3)(CH2)2CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="561.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2540000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.476" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="390.86" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="152.19" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="152.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000457034" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16306" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.371" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.52E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0887" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.233E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1196E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.571E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="457390" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.08E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0902" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07282E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8808" /> + <B value="-0.0059952" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="60.88" /> + <Tmax units="K" value="152.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.41247" /> + <B value="0.23007" /> + <C value="561.76" /> + <D value="0.23229" /> + <Tmin units="K" value="152.15" /> + <Tmax units="K" value="561.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.33843" /> + <B value="-7742.706" /> + <C value="-11.25952" /> + <D value="7.843366E-06" /> + <E value="2" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="561.74" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.797167E+07" /> + <B value="1.151616" /> + <C value="-0.835173" /> + <D value="-0.171743" /> + <E value="0.314726" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="540.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="561.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="123600" /> + <B value="-18.717" /> + <C value="11.067" /> + <D value="0.0020327" /> + <E value="0.0000016218" /> + <Tmin units="K" value="152" /> + <Tmax units="K" value="530" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100250" /> + <B value="-569.74" /> + <C value="13.266" /> + <D value="0.000060406" /> + <E value="-2.5661E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26872" /> + <B value="-336.78" /> + <C value="-55.297" /> + <D value="-13650" /> + <E value="26132" /> + <Tmin units="K" value="280.85" /> + <Tmax units="K" value="1792.87" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.11" /> + <B value="1066.3" /> + <C value="-0.039384" /> + <D value="1.7455E-07" /> + <E value="2" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="390.86" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000043616" /> + <B value="0.27023" /> + <C value="695.06" /> + <D value="-2959.1" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.096483" /> + <B value="12.321" /> + <C value="-1.3603" /> + <D value="-0.00031289" /> + <E value="-0.0000012186" /> + <Tmin units="K" value="152.15" /> + <Tmax units="K" value="503.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000040274" /> + <B value="1.1204" /> + <C value="-164.18" /> + <D value="166050" /> + <Tmin units="K" value="390.86" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015124" /> + <B value="11.813" /> + <C value="-2.8959" /> + <D value="-0.000703" /> + <E value="-0.0000030068" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="540.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="18142" /> + <B value="522.38" /> + <C value="0.36742" /> + <D value="-0.00083319" /> + <E value="3.6234E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.935" /> + <B value="3153.8" /> + <C value="-55.685" /> + <Tmin units="K" value="341.5" /> + <Tmax units="K" value="503.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4371" /> + <B value="-0.017141" /> + <Tmin units="K" value="152.2" /> + <Tmax units="K" value="390.86" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486849" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.370341E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.3328" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.46166" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0611736" /> +<SpecificGravity name="Specific gravity" units="_" value="0.710283" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.371" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16306" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8478" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.932" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.00287" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.95432" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.371" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16306" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="589-53-7" /> +<Smiles name="SMILES" value="CCCC(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="31" /> +<CompoundID name="Name" value="3-ethylhexane" /> +<StructureFormula name="Structure" value="CH3CH2CH(C2H5)CH2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="565.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2610000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4605" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="391.69" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16101" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.362" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.571E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08871" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.233E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.10874E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.68615E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="457860" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.02158" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07398E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.46" /> + <B value="-2.5002E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.46206" /> + <B value="0.24436" /> + <C value="565.51" /> + <D value="0.22747" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="565.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.09596" /> + <B value="-7733.566" /> + <C value="-11.22583" /> + <D value="7.810756E-06" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="565.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4799E+07" /> + <B value="0.26737" /> + <C value="0.81877" /> + <D value="-1.2904" /> + <E value="0.59915" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="550.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="565.4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80628" /> + <B value="-64.909" /> + <C value="11.186" /> + <D value="0.0048319" /> + <E value="-0.0000040172" /> + <Tmin units="K" value="166.11" /> + <Tmax units="K" value="391.69" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115160" /> + <B value="-618.28" /> + <C value="13.279" /> + <D value="0.0000464" /> + <E value="-2.6202E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27373" /> + <B value="-345.24" /> + <C value="-56.178" /> + <D value="-8141.6" /> + <E value="10145" /> + <Tmin units="K" value="282.7" /> + <Tmax units="K" value="1806.7" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.8742" /> + <B value="897.68" /> + <C value="-0.5066" /> + <D value="2.0784E-08" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="391.69" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.7627E-07" /> + <B value="0.57415" /> + <C value="196.9" /> + <D value="-172.94" /> + <Tmin units="K" value="391.69" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.001637" /> + <B value="-138.28" /> + <C value="-0.62782" /> + <D value="-0.0040963" /> + <E value="8.9774E-07" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="391.69" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000056588" /> + <B value="1.0789" /> + <C value="-123.05" /> + <D value="173090" /> + <Tmin units="K" value="391.69" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.044466" /> + <B value="-81.024" /> + <C value="-1.6153" /> + <D value="-0.0032549" /> + <E value="0.0000014934" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="550.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="59681" /> + <B value="280.36" /> + <C value="0.8618" /> + <D value="-0.0012731" /> + <E value="5.0619E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.025" /> + <B value="3214.3" /> + <C value="-53.307" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="565.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.7324" /> + <B value="-0.010064" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="391.69" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486909" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.497393E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="262.1216" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0603593" /> +<SpecificGravity name="Specific gravity" units="_" value="0.716248" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.362" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16101" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8478" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.932" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.362" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15210" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16101" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="619-99-8" /> +<Smiles name="SMILES" value="CCC(CC)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="32" /> +<CompoundID name="Name" value="2,2-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH2CH2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="549.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.478" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="379.99" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="151.97" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="151.97" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000215228" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16529" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.339" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.392E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14580" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.253E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.24723E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.0711E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="432710" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6778080" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0429" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06247E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8856" /> + <B value="-0.0064827" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="60.79" /> + <Tmax units="K" value="151.97" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54681" /> + <B value="0.26386" /> + <C value="549.8" /> + <D value="0.27774" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="549.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.06922" /> + <B value="-7328.821" /> + <C value="-10.84298" /> + <D value="7.99047E-06" /> + <E value="2" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="549.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.211522E+07" /> + <B value="1.000418" /> + <C value="-0.588989" /> + <D value="-0.277913" /> + <E value="0.313577" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="549.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="549.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="125360" /> + <B value="373.89" /> + <C value="5.844" /> + <D value="0.022419" /> + <E value="-0.00002308" /> + <Tmin units="K" value="192.43" /> + <Tmax units="K" value="379.99" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97647" /> + <B value="-528.4" /> + <C value="13.112" /> + <D value="0.00027844" /> + <E value="-9.0187E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2681" /> + <B value="-314.72" /> + <C value="-51.398" /> + <D value="-8276.4" /> + <E value="13167" /> + <Tmin units="K" value="274.9" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.328" /> + <B value="1166.6" /> + <C value="-0.039718" /> + <D value="2.6889E-07" /> + <E value="2" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="379.99" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000018535" /> + <B value="0.38476" /> + <C value="528.24" /> + <D value="78.686" /> + <Tmin units="K" value="379.99" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.03878" /> + <B value="5.2314" /> + <C value="-1.6985" /> + <D value="-0.00038448" /> + <E value="-0.000001806" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="379.99" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000045965" /> + <B value="1.1142" /> + <C value="-113.91" /> + <D value="162780" /> + <Tmin units="K" value="379.99" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011295" /> + <B value="24.139" /> + <C value="-3.1748" /> + <D value="0.000033195" /> + <E value="-0.0000045811" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="549.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="28702" /> + <B value="459.14" /> + <C value="0.50436" /> + <D value="-0.00093712" /> + <E value="3.9344E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.822" /> + <B value="3046.8" /> + <C value="-52.24" /> + <Tmin units="K" value="331.23" /> + <Tmax units="K" value="490.14" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.7156" /> + <B value="-0.019243" /> + <Tmin units="K" value="151.97" /> + <Tmax units="K" value="379.99" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.180576E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="301.1639" /> +<RacketParameter name="Rackett parameter" units="_" value="0.265" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.47174" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.061412" /> +<SpecificGravity name="Specific gravity" units="_" value="0.700157" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.339" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16529" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8471" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.012" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000599" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.0203" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.339" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14580" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16529" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="590-73-8" /> +<Smiles name="SMILES" value="CC(C)(C)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="33" /> +<CompoundID name="Name" value="2,3-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH(CH3)CH2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="563.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2630000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4682" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="388.76" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16131" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.347" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.363E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15020" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.232E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.13886E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.50206E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="451960" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0586" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07176E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.46" /> + <B value="-2.5002E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.48655" /> + <B value="0.24924" /> + <C value="563.43" /> + <D value="0.24533" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="563.42" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="106.31" /> + <B value="-8083.9" /> + <C value="-12.636" /> + <D value="0.000008991" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="563.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5877E+07" /> + <B value="0.44475" /> + <C value="0.4503" /> + <D value="-0.98905" /> + <E value="0.49662" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="548.16" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="563.4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-256410" /> + <B value="53.354" /> + <C value="11.988" /> + <D value="0.00458" /> + <E value="-0.0000045457" /> + <Tmin units="K" value="138.5" /> + <Tmax units="K" value="388.76" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55247" /> + <B value="-379.2" /> + <C value="12.913" /> + <D value="0.00048944" /> + <E value="-1.5722E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27351" /> + <B value="-363.66" /> + <C value="-49.524" /> + <D value="-11049" /> + <E value="21772" /> + <Tmin units="K" value="281.7" /> + <Tmax units="K" value="1799.7" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="8.0389" /> + <B value="480.9" /> + <C value="-3.1555" /> + <D value="0.0000074225" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="388.76" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.4497E-07" /> + <B value="0.56168" /> + <C value="244.71" /> + <D value="41.585" /> + <Tmin units="K" value="388.76" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0041864" /> + <B value="-133.36" /> + <C value="-0.65326" /> + <D value="-0.003975" /> + <E value="8.3867E-07" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="388.76" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000025619" /> + <B value="1.1862" /> + <C value="-177.9" /> + <D value="153600" /> + <Tmin units="K" value="388.76" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="106" /> + <A value="0.05024" /> + <B value="1.1882" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="563.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-29882" /> + <B value="839.62" /> + <C value="-0.40575" /> + <D value="-0.000028435" /> + <E value="6.5601E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.01" /> + <B value="3204.6" /> + <C value="-50.852" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="563.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.8925" /> + <B value="-0.0092431" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="388.76" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.196288E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="300.3107" /> +<RacketParameter name="Rackett parameter" units="_" value="0.263" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.50585" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0607317" /> +<SpecificGravity name="Specific gravity" units="_" value="0.715524" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.347" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16131" /> +<UniquacR name="UNIQUAC r" units="_" value="5.847" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.928" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002424" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.0396" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.347" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15020" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16131" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="584-94-1" /> +<Smiles name="SMILES" value="CC(C)C(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="34" /> +<CompoundID name="Name" value="2,4-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH2CH(CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="553.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2560000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.472" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="382.58" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16408" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.344" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.267E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14650" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.232E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.19409E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.17152E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="447600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0474" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06733E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.32" /> + <B value="-8.5435E-17" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49412" /> + <B value="0.25086" /> + <C value="553.5" /> + <D value="0.26728" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="553.45" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="110.28" /> + <B value="-8135.7" /> + <C value="-13.268" /> + <D value="0.0000097316" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="553.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4006E+07" /> + <B value="0.43973" /> + <C value="0.30966" /> + <D value="-0.70429" /> + <E value="0.35515" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="538.69" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="553.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-373730" /> + <B value="38.479" /> + <C value="12.478" /> + <D value="0.0035274" /> + <E value="-0.0000034858" /> + <Tmin units="K" value="137.68" /> + <Tmax units="K" value="382.58" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68028" /> + <B value="-390.94" /> + <C value="12.9" /> + <D value="0.00049032" /> + <E value="-1.6117E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27345" /> + <B value="-357.14" /> + <C value="-46.872" /> + <D value="-11112" /> + <E value="22737" /> + <Tmin units="K" value="276.75" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.459" /> + <B value="1208.2" /> + <C value="0.16649" /> + <D value="-2.1296E-07" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="382.58" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000013835" /> + <B value="0.41886" /> + <C value="453.95" /> + <D value="-1216.3" /> + <Tmin units="K" value="382.58" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.012272" /> + <B value="-146.3" /> + <C value="-0.49024" /> + <D value="-0.0043592" /> + <E value="0.0000013669" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="382.58" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000028277" /> + <B value="1.1747" /> + <C value="-150.01" /> + <D value="140960" /> + <Tmin units="K" value="382.58" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.040538" /> + <B value="-89.906" /> + <C value="-1.6196" /> + <D value="-0.0034572" /> + <E value="0.0000015869" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="553.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-28036" /> + <B value="903.33" /> + <C value="-0.60421" /> + <D value="0.00018092" /> + <E value="-8.5639E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.948" /> + <B value="3123.7" /> + <C value="-51.012" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="553.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1397" /> + <B value="-0.011142" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="382.58" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.215704E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="295.0337" /> +<RacketParameter name="Rackett parameter" units="_" value="0.263" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.46325" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0616382" /> +<SpecificGravity name="Specific gravity" units="_" value="0.701075" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.344" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16408" /> +<UniquacR name="UNIQUAC r" units="_" value="5.847" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.928" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001943" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.99872" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.344" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14650" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16408" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="589-43-5" /> +<Smiles name="SMILES" value="CC(C)CC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="35" /> +<CompoundID name="Name" value="2,5-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH2CH2CH(CH3)CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="550" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2490000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="382.26" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="182" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="182" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0683715" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1657" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.357" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.452E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14740" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.232E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.22631E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.046E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="442330" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.29537E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0696" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06398E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6373" /> + <B value="-0.0052793" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.8" /> + <Tmax units="K" value="182" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49779" /> + <B value="0.2525" /> + <C value="550" /> + <D value="0.26429" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="550" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.65473" /> + <B value="-7122.285" /> + <C value="-9.843559" /> + <D value="7.04047E-06" /> + <E value="2" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="550" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2389E+07" /> + <B value="1.0017" /> + <C value="-0.72582" /> + <D value="-0.024698" /> + <E value="0.19155" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="550" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="550" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-51796" /> + <B value="-110.09" /> + <C value="12.759" /> + <D value="0.00089408" /> + <E value="-0.0000004354" /> + <Tmin units="K" value="208.7" /> + <Tmax units="K" value="382.26" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66542" /> + <B value="-399.08" /> + <C value="12.9" /> + <D value="0.00049831" /> + <E value="-1.6255E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27338" /> + <B value="-354.69" /> + <C value="-46.241" /> + <D value="-8382" /> + <E value="15583" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-2.9399" /> + <B value="836.45" /> + <C value="-1.3966" /> + <D value="0.00000447" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="382.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.3872E-07" /> + <B value="0.47833" /> + <C value="344.26" /> + <D value="27.957" /> + <Tmin units="K" value="382.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.074336" /> + <B value="3.6543" /> + <C value="-1.5091" /> + <D value="-0.00039812" /> + <E value="-0.0000013255" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="382.26" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000029331" /> + <B value="1.1695" /> + <C value="-138.07" /> + <D value="145330" /> + <Tmin units="K" value="382.26" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0092168" /> + <B value="46.652" /> + <C value="-3.4804" /> + <D value="0.0011019" /> + <E value="-0.0000063095" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="550" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11366" /> + <B value="725.73" /> + <C value="-0.14958" /> + <D value="-0.00027795" /> + <E value="0.0000001544" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.777" /> + <B value="3002.6" /> + <C value="-57.773" /> + <Tmin units="K" value="333.13" /> + <Tmax units="K" value="491.89" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9193" /> + <B value="-0.01228" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="382.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.299601E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="289.1748" /> +<RacketParameter name="Rackett parameter" units="_" value="0.262" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.48407" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0616138" /> +<SpecificGravity name="Specific gravity" units="_" value="0.698238" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.357" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1657" /> +<UniquacR name="UNIQUAC r" units="_" value="5.847" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.928" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001621" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.0187" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.357" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14740" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1657" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="592-13-2" /> +<Smiles name="SMILES" value="CC(C)CCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="36" /> +<CompoundID name="Name" value="3,3-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)2CH2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="562" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2650000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4428" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="385.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="147.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="147.05" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000473645" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16181" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.32" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.717E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14880" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.253E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.2012E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.32633E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="438230" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7112800" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9621" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.06682E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9019" /> + <B value="-0.006722" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="58.82" /> + <Tmax units="K" value="147.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.45959" /> + <B value="0.24567" /> + <C value="562" /> + <D value="0.21162" /> + <Tmin units="K" value="147.05" /> + <Tmax units="K" value="561.95" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.95" /> + <B value="-8119.3" /> + <C value="-13.232" /> + <D value="0.0000097251" /> + <E value="2" /> + <Tmin units="K" value="147.05" /> + <Tmax units="K" value="562" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8755E+07" /> + <B value="0.81257" /> + <C value="-0.27217" /> + <D value="-0.51422" /> + <E value="0.40803" /> + <Tmin units="K" value="147.05" /> + <Tmax units="K" value="540.16" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="562" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="130950" /> + <B value="-54.41" /> + <C value="9.7102" /> + <D value="0.0098373" /> + <E value="-0.0000089507" /> + <Tmin units="K" value="226.41" /> + <Tmax units="K" value="385.12" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73854" /> + <B value="-426.62" /> + <C value="12.974" /> + <D value="0.00044554" /> + <E value="-1.4645E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26895" /> + <B value="-323.28" /> + <C value="-54.431" /> + <D value="-10397" /> + <E value="17361" /> + <Tmin units="K" value="281" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.0202" /> + <B value="924.42" /> + <C value="-0.69061" /> + <D value="0.0000021821" /> + <E value="2" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="385.12" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9286E-07" /> + <B value="0.65784" /> + <C value="75.166" /> + <D value="8686.9" /> + <Tmin units="K" value="385.12" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.074777" /> + <B value="3.6654" /> + <C value="-1.4953" /> + <D value="-0.00045709" /> + <E value="-0.000001113" /> + <Tmin units="K" value="147.05" /> + <Tmax units="K" value="385.12" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000028072" /> + <B value="1.1786" /> + <C value="-168.43" /> + <D value="151580" /> + <Tmin units="K" value="385.12" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013471" /> + <B value="13.363" /> + <C value="-2.98" /> + <D value="-0.00049832" /> + <E value="-0.0000034578" /> + <Tmin units="K" value="147.05" /> + <Tmax units="K" value="540.16" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17402" /> + <B value="785.55" /> + <C value="-0.23347" /> + <D value="-0.00023372" /> + <E value="1.5099E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.871" /> + <B value="3143.9" /> + <C value="-48.698" /> + <Tmin units="K" value="343.14" /> + <Tmax units="K" value="503.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4713" /> + <B value="-0.013535" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="385.12" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.470891E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="253.2065" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0599069" /> +<SpecificGravity name="Specific gravity" units="_" value="0.713866" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.32" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.16181" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8471" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.012" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001728" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.32" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14880" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16181" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="563-16-6" /> +<Smiles name="SMILES" value="CCC(C)(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="37" /> +<CompoundID name="Name" value="3,4-dimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)CH(CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="568.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2690000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4588" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="390.88" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15973" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.338" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.23E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.232E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.13007E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.674E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="451580" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0404" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07251E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.54" /> + <B value="-6.8305E-18" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.45439" /> + <B value="0.24011" /> + <C value="568.8" /> + <D value="0.23618" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="568.78" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.68625" /> + <B value="-7521.509" /> + <C value="-10.73445" /> + <D value="7.52569E-06" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="568.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4702E+07" /> + <B value="0.45918" /> + <C value="0.1856" /> + <D value="-0.51513" /> + <E value="0.26338" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="553.18" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="568.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-327870" /> + <B value="47.226" /> + <C value="12.229" /> + <D value="0.0041484" /> + <E value="-0.000004128" /> + <Tmin units="K" value="138.78" /> + <Tmax units="K" value="390.88" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="34075" /> + <B value="-331.34" /> + <C value="12.881" /> + <D value="0.00054108" /> + <E value="-1.7153E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27419" /> + <B value="-368.34" /> + <C value="-50.667" /> + <D value="-11826" /> + <E value="23331" /> + <Tmin units="K" value="284.4" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-41.742" /> + <B value="2125.1" /> + <C value="4.8163" /> + <D value="-0.0000056466" /> + <E value="2" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="390.88" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.4152E-07" /> + <B value="0.51789" /> + <C value="310.46" /> + <D value="157.69" /> + <Tmin units="K" value="390.88" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0004002" /> + <B value="-144.47" /> + <C value="-0.57247" /> + <D value="-0.0042745" /> + <E value="0.0000010836" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="390.88" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000020807" /> + <B value="1.2133" /> + <C value="-200.76" /> + <D value="152640" /> + <Tmin units="K" value="390.88" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.064052" /> + <B value="-52.814" /> + <C value="-1.681" /> + <D value="-0.0023574" /> + <E value="0.0000011157" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="553.18" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-51117" /> + <B value="968.82" /> + <C value="-0.69434" /> + <D value="0.00024619" /> + <E value="-2.8602E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.796538" /> + <B value="-1200" /> + <C value="-7.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.996" /> + <B value="3219" /> + <C value="-50.972" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="568.8" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.9827" /> + <B value="-0.0089632" /> + <Tmin units="K" value="272.04" /> + <Tmax units="K" value="390.88" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.083117E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="311.5716" /> +<RacketParameter name="Rackett parameter" units="_" value="0.265" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.44525" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0603305" /> +<SpecificGravity name="Specific gravity" units="_" value="0.723382" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.338" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15973" /> +<UniquacR name="UNIQUAC r" units="_" value="5.847" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.928" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001744" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.91017" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.338" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15973" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="583-48-2" /> +<Smiles name="SMILES" value="CCC(C)C(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="38" /> +<CompoundID name="Name" value="2-methyl-3-ethylpentane" /> +<StructureFormula name="Structure" value="CH3CH(CH3)CH(CH2CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="567" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2700000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4453" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="388.81" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="158.2" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="158.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000447428" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15972" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.331" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.181E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.232E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.11208E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.87861E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="443760" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.13386E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97631" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.07477E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9908" /> + <B value="-0.0063143" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="63.28" /> + <Tmax units="K" value="158.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54567" /> + <B value="0.26412" /> + <C value="567.03" /> + <D value="0.24308" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="567.02" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="92.12933" /> + <B value="-7403.468" /> + <C value="-10.51119" /> + <D value="7.396006E-06" /> + <E value="2" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="567.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9697E+07" /> + <B value="0.73134" /> + <C value="0.033175" /> + <D value="-0.91459" /> + <E value="0.58962" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="545.58" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="567" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="11076" /> + <B value="-131.1" /> + <C value="12.479" /> + <D value="0.0013888" /> + <E value="-7.3844E-07" /> + <Tmin units="K" value="173.57" /> + <Tmax units="K" value="388.8" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86476" /> + <B value="-441" /> + <C value="12.894" /> + <D value="0.00051253" /> + <E value="-1.9205E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2727" /> + <B value="-363.94" /> + <C value="-51.79" /> + <D value="-4127.4" /> + <E value="2402.8" /> + <Tmin units="K" value="283.5" /> + <Tmax units="K" value="1813.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.931" /> + <B value="1059.8" /> + <C value="-0.066598" /> + <D value="1.3283E-07" /> + <E value="2" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="388.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.6587E-07" /> + <B value="0.52506" /> + <C value="255.1" /> + <D value="-76.481" /> + <Tmin units="K" value="388.8" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.069311" /> + <B value="4.0311" /> + <C value="-1.5221" /> + <D value="-0.00039448" /> + <E value="-0.0000012799" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="388.8" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000026967" /> + <B value="1.1845" /> + <C value="-133.92" /> + <D value="140280" /> + <Tmin units="K" value="388.8" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013529" /> + <B value="15.88" /> + <C value="-2.9699" /> + <D value="-0.00045495" /> + <E value="-0.0000035111" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="545.58" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-7258.5" /> + <B value="791.48" /> + <C value="-0.44225" /> + <D value="0.000098111" /> + <E value="0" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.899" /> + <B value="3165.8" /> + <C value="-51.044" /> + <Tmin units="K" value="343.26" /> + <Tmax units="K" value="503.21" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.6297" /> + <B value="-0.016398" /> + <Tmin units="K" value="158.2" /> + <Tmax units="K" value="388.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.378964E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="266.623" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0599464" /> +<SpecificGravity name="Specific gravity" units="_" value="0.723932" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.331" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15972" /> +<UniquacR name="UNIQUAC r" units="_" value="5.847" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.928" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002499" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.331" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15972" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="609-26-7" /> +<Smiles name="SMILES" value="CC(C)C(CC)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="39" /> +<CompoundID name="Name" value="3-methyl-3-ethylpentane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)(CH2CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="576.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2810000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4551" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="391.42" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="182.28" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="182.28" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0625263" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15788" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.305" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.928E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0886999" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.253E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.1485E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.288E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="432960" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.08E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93763" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.0716E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9635" /> + <B value="-0.0054551" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.91" /> + <Tmax units="K" value="182.28" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59884" /> + <B value="0.27253" /> + <C value="576.5" /> + <D value="0.28169" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="576.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.77668" /> + <B value="-7097.92" /> + <C value="-9.572218" /> + <D value="6.70781E-06" /> + <E value="2" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="576.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3775E+07" /> + <B value="1.5194" /> + <C value="-2.4569" /> + <D value="2.0687" /> + <E value="-0.69375" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="576.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="223200" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="576.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77769" /> + <B value="172.95" /> + <C value="9.182" /> + <D value="0.01021" /> + <E value="-0.0000086615" /> + <Tmin units="K" value="201.78" /> + <Tmax units="K" value="381.78" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89715" /> + <B value="-509.11" /> + <C value="13.135" /> + <D value="0.00024858" /> + <E value="-7.767E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28104" /> + <B value="-352.27" /> + <C value="-50.671" /> + <D value="-6199.9" /> + <E value="-111.85" /> + <Tmin units="K" value="249" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-18.59" /> + <B value="1270.3" /> + <C value="1.2467" /> + <D value="-0.0000036226" /> + <E value="2" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="391.42" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.5822E-07" /> + <B value="0.50218" /> + <C value="361.22" /> + <D value="-3635.6" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.037427" /> + <B value="7.7785" /> + <C value="-1.7161" /> + <D value="-0.00028317" /> + <E value="-0.0000017728" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="391.42" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000021773" /> + <B value="1.2197" /> + <C value="-136.64" /> + <D value="138470" /> + <Tmin units="K" value="391.42" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010536" /> + <B value="39.464" /> + <C value="-3.2983" /> + <D value="0.00058327" /> + <E value="-0.0000050348" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="576.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11225" /> + <B value="736.53" /> + <C value="-0.16305" /> + <D value="-0.00026099" /> + <E value="1.4875E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.91" /> + <B value="3242" /> + <C value="-45.986" /> + <Tmin units="K" value="348.27" /> + <Tmax units="K" value="514.25" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9795" /> + <B value="-0.014829" /> + <Tmin units="K" value="182.28" /> + <Tmax units="K" value="391.42" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486848" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.000576E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="324.4539" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0603583" /> +<SpecificGravity name="Specific gravity" units="_" value="0.731726" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.305" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15788" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8471" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.012" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.004598" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.305" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15060" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15788" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="3" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1067-08-9" /> +<Smiles name="SMILES" value="CCC(C)(CC)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="44" /> +<CompoundID name="Name" value="2,2,3,3-tetramethylbutane" /> +<StructureFormula name="Structure" value="(CH3)3CC(CH3)3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="567.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2870000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.28" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="379.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="373.84" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="373.96" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="86930.2" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.231" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13902" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.248" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.8146E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="12790" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08868" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.272E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.256E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.223E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="389360" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7540000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85792" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.0558E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.4225" /> + <B value="-0.0044705" /> + <C value="0.0035846" /> + <D value="-0.0000082784" /> + <E value="7.021E-09" /> + <Tmin units="K" value="183.15" /> + <Tmax units="K" value="373.96" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61397" /> + <B value="0.27674" /> + <C value="567.8" /> + <D value="0.28198" /> + <Tmin units="K" value="367.55" /> + <Tmax units="K" value="557.79" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="120.66" /> + <B value="-8500.6" /> + <C value="-14.863" /> + <D value="0.000010649" /> + <E value="2" /> + <Tmin units="K" value="373.96" /> + <Tmax units="K" value="568" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3062E+07" /> + <B value="0.30484" /> + <C value="0.85323" /> + <D value="-1.2161" /> + <E value="0.48282" /> + <Tmin units="K" value="373.96" /> + <Tmax units="K" value="557.79" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-145070" /> + <B value="3783.4" /> + <C value="-18.811" /> + <D value="0.04824" /> + <E value="-0.000044479" /> + <Tmin units="K" value="130.05" /> + <Tmax units="K" value="365.79" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="239620" /> + <B value="55.905" /> + <C value="3.1054" /> + <D value="0.027363" /> + <E value="-0.000020376" /> + <Tmin units="K" value="373.96" /> + <Tmax units="K" value="426" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73914" /> + <B value="-415.76" /> + <C value="12.897" /> + <D value="0.00056384" /> + <E value="-1.6707E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27451" /> + <B value="-340.85" /> + <C value="-44.213" /> + <D value="-18.617" /> + <E value="-11352" /> + <Tmin units="K" value="284" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-17.538" /> + <B value="1603.5" /> + <C value="0.8804" /> + <D value="-0.0000034564" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="454" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.9099E-07" /> + <B value="0.51128" /> + <C value="412.18" /> + <D value="-5389.1" /> + <Tmin units="K" value="373.96" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0058143" /> + <B value="-354.88" /> + <C value="0.79351" /> + <D value="-0.0067293" /> + <E value="0.0000023134" /> + <Tmin units="K" value="373.96" /> + <Tmax units="K" value="426" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000012508" /> + <B value="1.3068" /> + <C value="-132.52" /> + <D value="121650" /> + <Tmin units="K" value="379.44" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0045024" /> + <B value="622.88" /> + <C value="-8.8445" /> + <D value="0.017204" /> + <E value="-0.000023129" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="557.79" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="6385.5" /> + <B value="606.54" /> + <C value="0.13794" /> + <D value="-0.00052564" /> + <E value="2.3996E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.509" /> + <B value="2922.6" /> + <C value="-54.055" /> + <Tmin units="K" value="374" /> + <Tmax units="K" value="506.72" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.2178" /> + <B value="-0.011395" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="454" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.486727" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.740172E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="379.208" /> +<RacketParameter name="Rackett parameter" units="_" value="0.28" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="168.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0605327" /> +<SpecificGravity name="Specific gravity" units="_" value="0.726041" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.248" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13902" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8456" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.088" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.035734" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.248" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12790" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13902" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="4" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="594-82-1" /> +<Smiles name="SMILES" value="CC(C)(C)C(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="47" /> +<CompoundID name="Name" value="2,2,5-trimethylhexane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH2CH2CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="568.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2330000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.519" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="397.24" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="167.39" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="167.39" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000968629" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18225" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.3571" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.658E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14380" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09892" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.387E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.533E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.38E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="461700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6200000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.047" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.66643E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.9031" /> + <B value="-0.0051346" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66.96" /> + <Tmax units="K" value="167.39" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.45081" /> + <B value="0.25256" /> + <C value="569.81" /> + <D value="0.27357" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="569.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="133.84" /> + <B value="-9023.578" /> + <C value="-17.08913" /> + <D value="0.0000169305" /> + <E value="2" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="569.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.039801E+07" /> + <B value="1.702411" /> + <C value="-1.574913" /> + <D value="0.0056916" /> + <E value="0.373292" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="548.62" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="568.05" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84566" /> + <B value="233.86" /> + <C value="8.46" /> + <D value="0.013452" /> + <E value="-0.000012421" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="397.24" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="102010" /> + <B value="-531.68" /> + <C value="13.312" /> + <D value="0.00017105" /> + <E value="-4.7837E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30277" /> + <B value="-381.25" /> + <C value="-61.035" /> + <D value="-9428.8" /> + <E value="13429" /> + <Tmin units="K" value="247.39" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.084" /> + <B value="1011.7" /> + <C value="0.13186" /> + <D value="-0.000000312" /> + <E value="2" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="397.24" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7588E-07" /> + <B value="0.49876" /> + <C value="301.49" /> + <D value="-1437" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.13721" /> + <B value="56.65" /> + <C value="-1.9542" /> + <D value="0.0024543" /> + <E value="-0.0000043702" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="397.24" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000030176" /> + <B value="1.1642" /> + <C value="-156.95" /> + <D value="161470" /> + <Tmin units="K" value="397.24" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010292" /> + <B value="28.787" /> + <C value="-3.249" /> + <D value="0.00020541" /> + <E value="-0.0000047205" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="548.62" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-11256" /> + <B value="868.51" /> + <C value="-0.4353" /> + <D value="0.000083238" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.61" /> + <B value="3036.5" /> + <C value="-62.963" /> + <Tmin units="K" value="341.8" /> + <Tmax units="K" value="506.26" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.5103" /> + <B value="-0.014267" /> + <Tmin units="K" value="167.39" /> + <Tmax units="K" value="397.24" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.5501" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.728927E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="270.9221" /> +<RacketParameter name="Rackett parameter" units="_" value="0.255" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.27819" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0679927" /> +<SpecificGravity name="Specific gravity" units="_" value="0.712422" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3571" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18225" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5207" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.548" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000017" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.67699" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3571" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14380" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18225" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="3522-94-9" /> +<Smiles name="SMILES" value="CC(C)(C)CCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="49" /> +<CompoundID name="Name" value="2,4,4-trimethylhexane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)2CH2CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="583" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2500000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.509" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="403.81" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="159.78" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="159.78" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000306827" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.178125" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.352203" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.432E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14590" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09892" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.387E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.403E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.5E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="468400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.13E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.1808" /> + <B value="-0.0064001" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="63.91" /> + <Tmax units="K" value="159.78" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.098546" /> + <B value="0.11862" /> + <C value="583" /> + <D value="0.15161" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="581" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.1127" /> + <B value="-9541.532" /> + <C value="-18.4559" /> + <D value="0.0000171318" /> + <E value="2" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="581" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5551E+07" /> + <B value="0.63316" /> + <C value="-0.60532" /> + <D value="0.59593" /> + <E value="-0.24062" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="581" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="583" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="36795" /> + <B value="-79.414" /> + <C value="11.689" /> + <D value="0.0041098" /> + <E value="-0.0000031494" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="403.81" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84170" /> + <B value="-452.22" /> + <C value="13.167" /> + <D value="0.00035197" /> + <E value="-1.1076E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33299" /> + <B value="-391.8" /> + <C value="-66.527" /> + <D value="-6374" /> + <E value="-5982.8" /> + <Tmin units="K" value="290.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-6.9748" /> + <B value="1194.1" /> + <C value="-0.75025" /> + <D value="-2.9452E-08" /> + <E value="2" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="460" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000003308" /> + <B value="0.60466" /> + <C value="252.52" /> + <D value="-7535.6" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.061213" /> + <B value="3.6115" /> + <C value="-1.5687" /> + <D value="-0.00048198" /> + <E value="-0.000001134" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="403.81" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000028131" /> + <B value="1.1825" /> + <C value="-103.57" /> + <D value="142450" /> + <Tmin units="K" value="403.81" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016164" /> + <B value="11.187" /> + <C value="-2.915" /> + <D value="-0.00065885" /> + <E value="-0.0000025171" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="581" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-26639" /> + <B value="942.63" /> + <C value="-0.52031" /> + <D value="0.00011267" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.68" /> + <B value="3161.4" /> + <C value="-58.474" /> + <Tmin units="K" value="351" /> + <Tmax units="K" value="514.49" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.6176" /> + <B value="-0.017458" /> + <Tmin units="K" value="159.78" /> + <Tmax units="K" value="460" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.5501" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.502101E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="298.185" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0676501" /> +<SpecificGravity name="Specific gravity" units="_" value="0.728934" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.352203" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.178125" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5207" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.548" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.352203" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14590" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.178125" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="16747-30-1" /> +<Smiles name="SMILES" value="CC(C)CC(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="50" /> +<CompoundID name="Name" value="3,3-diethylpentane" /> +<StructureFormula name="Structure" value="CH3CH2C(C2H5)2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="610.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2674980" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.473" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.249" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="419.34" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="240.12" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="240.12" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="13.7918" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.171012" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.3379" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.314E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15220" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09893" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.388E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.31835E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.17E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9800000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97551" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68438E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.812" /> + <B value="-0.0035815" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="96.05" /> + <Tmax units="K" value="240.12" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61216" /> + <B value="0.28967" /> + <C value="610.05" /> + <D value="0.29325" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="610.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.8917" /> + <B value="-9842.666" /> + <C value="-18.51396" /> + <D value="0.000016514" /> + <E value="2" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="610.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0222E+07" /> + <B value="-0.028455" /> + <C value="0.90984" /> + <D value="-0.78409" /> + <E value="0.24027" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="610.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-6779" /> + <B value="1486.6" /> + <C value="-4.3383" /> + <D value="0.0056081" /> + <E value="0.000012002" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="240.1" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="167890" /> + <B value="37.678" /> + <C value="8.6605" /> + <D value="0.012988" /> + <E value="-0.000011813" /> + <Tmin units="K" value="240.1" /> + <Tmax units="K" value="419.34" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="120540" /> + <B value="-563.25" /> + <C value="13.32" /> + <D value="0.00012473" /> + <E value="-3.6626E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26457" /> + <B value="-346.37" /> + <C value="-88.76" /> + <D value="-14602" /> + <E value="15928" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.975" /> + <B value="1131.8" /> + <C value="0.25767" /> + <D value="-3.4761E-07" /> + <E value="2" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="419.34" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.6575E-07" /> + <B value="0.57536" /> + <C value="184.44" /> + <D value="2017.7" /> + <Tmin units="K" value="419.34" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.021495" /> + <B value="-29.993" /> + <C value="-1.4603" /> + <D value="-0.0013716" /> + <E value="-7.6272E-07" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="419.34" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000069723" /> + <B value="1.0959" /> + <C value="342.29" /> + <D value="74930" /> + <Tmin units="K" value="419.34" /> + <Tmax units="K" value="999.34" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.09195" /> + <B value="-27.641" /> + <C value="-1.6687" /> + <D value="-0.001559" /> + <E value="7.4071E-07" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="610.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13160" /> + <B value="797.17" /> + <C value="-0.3726" /> + <D value="0.000062998" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.726" /> + <B value="3317.6" /> + <C value="-58.699" /> + <Tmin units="K" value="373.64" /> + <Tmax units="K" value="532.17" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.5181" /> + <B value="-0.010538" /> + <Tmin units="K" value="240.12" /> + <Tmax units="K" value="419.34" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550163" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.710682E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="267.0522" /> +<RacketParameter name="Rackett parameter" units="_" value="0.249" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0660643" /> +<SpecificGravity name="Specific gravity" units="_" value="0.757461" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3379" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.171012" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5215" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.552" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.009265" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3379" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15220" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.171012" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1067-20-5" /> +<Smiles name="SMILES" value="CCC(CC)(CC)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="51" /> +<CompoundID name="Name" value="2,2,3,3-tetramethylpentane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2C(CH3)2CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="607.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.478" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="413.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="263.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="263.26" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="133.839" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.17034" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.1E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09891" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.407E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.36856E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.74E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2300000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.93709" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68149E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.7007" /> + <B value="-0.0032505" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="105.3" /> + <Tmax units="K" value="263.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.58952" /> + <B value="0.28267" /> + <C value="607.6" /> + <D value="0.29572" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="589.38" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="139.0487" /> + <B value="-9535.451" /> + <C value="-17.78617" /> + <D value="0.0000157521" /> + <E value="2" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="607.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3713E+07" /> + <B value="0.39899" /> + <C value="-0.032998" /> + <D value="0.06374" /> + <E value="-0.0535" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="607.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8132.5" /> + <B value="1274" /> + <C value="-2.5935" /> + <D value="0.014873" /> + <E value="-0.000051282" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="174.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116740" /> + <B value="-86.104" /> + <C value="11.13" /> + <D value="0.0046308" /> + <E value="-0.000003068" /> + <Tmin units="K" value="263.4" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="55048" /> + <B value="-357.31" /> + <C value="13.013" /> + <D value="0.00055209" /> + <E value="-1.6211E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30532" /> + <B value="-388.69" /> + <C value="-73.537" /> + <D value="-25110" /> + <E value="47691" /> + <Tmin units="K" value="303.75" /> + <Tmax units="K" value="1949.43" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.7597" /> + <B value="1441.2" /> + <C value="-0.37772" /> + <D value="-0.000001226" /> + <E value="2" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="486" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.1934E-07" /> + <B value="0.48521" /> + <C value="356.82" /> + <D value="-1384.3" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0045701" /> + <B value="-120.11" /> + <C value="-0.775" /> + <D value="-0.0036256" /> + <E value="9.650699E-07" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="413.44" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000014917" /> + <B value="1.2661" /> + <C value="-211.67" /> + <D value="155870" /> + <Tmin units="K" value="413.44" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.067505" /> + <B value="-40.086" /> + <C value="-1.7701" /> + <D value="-0.0019128" /> + <E value="8.1111E-07" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="607.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-50045" /> + <B value="1093.4" /> + <C value="-0.82446" /> + <D value="0.00037581" /> + <E value="-7.7657E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.567" /> + <B value="3186.4" /> + <C value="-60.994" /> + <Tmin units="K" value="368.1" /> + <Tmax units="K" value="535.03" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3449" /> + <B value="-0.012915" /> + <Tmin units="K" value="263.26" /> + <Tmax units="K" value="486" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550036" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.052637E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="351.2684" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0661158" /> +<SpecificGravity name="Specific gravity" units="_" value="0.760702" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.304" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17034" /> +<UniquacR name="UNIQUAC r" units="_" value="6.52" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.628" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.002328" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.304" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15060" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17034" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="7154-79-2" /> +<Smiles name="SMILES" value="CC(C)(C)C(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="52" /> +<CompoundID name="Name" value="2,2,3,4-tetramethylpentane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH(CH3)CH(CH3)CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="592.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.49" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="406.18" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="152.06" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="152.06" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000053591" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.179229" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.301" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.16E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09891" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.386E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.37358E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.26352E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="452834" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="500000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95146" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68208E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.2756" /> + <B value="-0.0060479" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="60.82" /> + <Tmax units="K" value="152.06" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.42889" /> + <B value="0.24425" /> + <C value="592.7" /> + <D value="0.24983" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="592.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="137.07" /> + <B value="-9700.5" /> + <C value="-17.255" /> + <D value="0.000012062" /> + <E value="2" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="592.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.771831E+07" /> + <B value="1.016576" /> + <C value="-1.835135" /> + <D value="2.12911" /> + <E value="-0.921819" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="592.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="592.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="177720" /> + <B value="-50.337" /> + <C value="8.3416" /> + <D value="0.015008" /> + <E value="-0.000013849" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="406.18" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83946" /> + <B value="-465.16" /> + <C value="13.193" /> + <D value="0.000328" /> + <E value="-9.6189E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30123" /> + <B value="-401.73" /> + <C value="-67.509" /> + <D value="-13419" /> + <E value="21834" /> + <Tmin units="K" value="296.08" /> + <Tmax units="K" value="1892.08" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.182" /> + <B value="1248.5" /> + <C value="-0.55988" /> + <D value="-2.1902E-07" /> + <E value="2" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="474.08" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.9083E-07" /> + <B value="0.57522" /> + <C value="220.52" /> + <D value="-776.34" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.045924" /> + <B value="4.3553" /> + <C value="-1.6529" /> + <D value="-0.00040588" /> + <E value="-0.000001389" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="406.18" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000019408" /> + <B value="1.2262" /> + <C value="-198.62" /> + <D value="159810" /> + <Tmin units="K" value="406.18" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012296" /> + <B value="16.67" /> + <C value="-3.0272" /> + <D value="-0.00038099" /> + <E value="-0.0000033807" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="592.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-45081" /> + <B value="1026.9" /> + <C value="-0.66774" /> + <D value="0.00021534" /> + <E value="-2.1701E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.558" /> + <B value="3122" /> + <C value="-60.513" /> + <Tmin units="K" value="360.74" /> + <Tmax units="K" value="523.04" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.3033" /> + <B value="-0.017906" /> + <Tmin units="K" value="152.06" /> + <Tmax units="K" value="474.08" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550036" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.476529E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="294.835" /> +<RacketParameter name="Rackett parameter" units="_" value="0.258" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.066584" /> +<SpecificGravity name="Specific gravity" units="_" value="0.743261" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.301" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.179229" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5199" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.544" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002088" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.301" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14730" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.179229" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1186-53-4" /> +<Smiles name="SMILES" value="CC(C)(C)C(C)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="53" /> +<CompoundID name="Name" value="2,2,4,4-tetramethylpentane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2CH2C(CH3)2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="571.35" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2360870" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.504" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="395.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="206.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="206.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.83952" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.17923" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.313609" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.86E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14150" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09891" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.407E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.41375E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.40159E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="431496" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9700000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95089" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.67978E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.7417" /> + <B value="-0.0041681" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="82.78" /> + <Tmax units="K" value="206.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.47711" /> + <B value="0.25904" /> + <C value="574.61" /> + <D value="0.26647" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="574.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="136.5701" /> + <B value="-9035.55" /> + <C value="-17.5287" /> + <D value="0.0000167892" /> + <E value="2" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="574.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.75823E+07" /> + <B value="1.154086" /> + <C value="-2.055247" /> + <D value="2.209851" /> + <E value="-0.923166" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="555.25" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-3662.8" /> + <B value="1207.7" /> + <C value="-1.0811" /> + <D value="-0.016528" /> + <E value="0.000094782" /> + <Tmin units="K" value="18" /> + <Tmax units="K" value="206.61" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119280" /> + <B value="88.665" /> + <C value="9.3063" /> + <D value="0.010453" /> + <E value="-0.0000091934" /> + <Tmin units="K" value="206.61" /> + <Tmax units="K" value="380" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122670" /> + <B value="-599.26" /> + <C value="13.402" /> + <D value="0.000099085" /> + <E value="-1.741E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30694" /> + <B value="-369.96" /> + <C value="-60.863" /> + <D value="-20132" /> + <E value="40675" /> + <Tmin units="K" value="285.68" /> + <Tmax units="K" value="1827.68" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.148" /> + <B value="1468.8" /> + <C value="-0.33327" /> + <D value="-0.0000013179" /> + <E value="2" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="459.68" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.8808E-07" /> + <B value="0.52306" /> + <C value="289.62" /> + <D value="-2721.1" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038909" /> + <B value="-2.6455" /> + <C value="-1.623" /> + <D value="-0.0006558" /> + <E value="-0.0000013711" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="395.44" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000015165" /> + <B value="1.2696" /> + <C value="-148.49" /> + <D value="133700" /> + <Tmin units="K" value="395.44" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0065574" /> + <B value="70.429" /> + <C value="-3.7855" /> + <D value="0.0020966" /> + <E value="-0.0000079684" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="555.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8603.1" /> + <B value="793.17" /> + <C value="-0.33044" /> + <D value="0.000047239" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.498" /> + <B value="3022.6" /> + <C value="-58.531" /> + <Tmin units="K" value="343.77" /> + <Tmax units="K" value="497.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.9999" /> + <B value="-0.016657" /> + <Tmin units="K" value="206.95" /> + <Tmax units="K" value="459.68" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550036" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.375219E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="304.5483" /> +<RacketParameter name="Rackett parameter" units="_" value="0.263" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0662001" /> +<SpecificGravity name="Specific gravity" units="_" value="0.725823" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.313609" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17923" /> +<UniquacR name="UNIQUAC r" units="_" value="6.52" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.628" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001878" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.313609" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14150" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17923" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="2" value="1" /> + <group id="4" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1070-87-7" /> +<Smiles name="SMILES" value="CC(C)(C)CC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="54" /> +<CompoundID name="Name" value="2,3,3,4-tetramethylpentane" /> +<StructureFormula name="Structure" value="(CH3)2CHC(CH3)2CH(CH3)2" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="607.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2670000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.493" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="414.71" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="171.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="171.03" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00089642" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.17076" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.313" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.2E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09891" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.386E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.361E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.8E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9000000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95099" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.6822E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.3777" /> + <B value="-0.006123" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68.41" /> + <Tmax units="K" value="171.03" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49299" /> + <B value="0.25927" /> + <C value="607.51" /> + <D value="0.27003" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="607.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.047" /> + <B value="-7201.2" /> + <C value="-8.4677" /> + <D value="0.0000051332" /> + <E value="2" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="607.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5207E+07" /> + <B value="0.63465" /> + <C value="-0.82041" /> + <D value="1.0175" /> + <E value="-0.45604" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="584.53" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="607.1" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="61477" /> + <B value="20.611" /> + <C value="11.082" /> + <D value="0.0041652" /> + <E value="-0.0000014763" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="414.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50811" /> + <B value="-338.13" /> + <C value="12.991" /> + <D value="0.00056259" /> + <E value="-1.7284E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30059" /> + <B value="-410.94" /> + <C value="-73.01" /> + <D value="-15607" /> + <E value="25044" /> + <Tmin units="K" value="303.75" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.4098" /> + <B value="1217" /> + <C value="-0.67198" /> + <D value="-2.7904E-07" /> + <E value="2" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="486" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.7299E-07" /> + <B value="0.59636" /> + <C value="289.93" /> + <D value="-9056.4" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.058699" /> + <B value="3.5637" /> + <C value="-1.5648" /> + <D value="-0.000479" /> + <E value="-0.0000010469" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="414.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000035577" /> + <B value="1.1602" /> + <C value="-50.424" /> + <D value="142790" /> + <Tmin units="K" value="414.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015328" /> + <B value="14.362" /> + <C value="-2.9182" /> + <D value="-0.00052501" /> + <E value="-0.0000026764" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="584.53" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-76402" /> + <B value="1346.3" /> + <C value="-1.4905" /> + <D value="0.001055" /> + <E value="-3.2169E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.197557" /> + <B value="-1450" /> + <C value="-8.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.915" /> + <B value="3420.9" /> + <C value="-50.35" /> + <Tmin units="K" value="365" /> + <Tmax units="K" value="538.58" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0446" /> + <B value="-0.015849" /> + <Tmin units="K" value="171.03" /> + <Tmax units="K" value="486" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550036" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.38854E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="314.8323" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.06644" /> +<SpecificGravity name="Specific gravity" units="_" value="0.758871" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.313" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17076" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5199" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.544" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005733" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.313" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15110" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17076" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="3" value="2" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="16747-38-9" /> +<Smiles name="SMILES" value="CC(C)C(C)(C)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="91" /> +<CompoundID name="Name" value="2-methyloctane" /> +<StructureFormula name="Structure" value="(CH3)2CH(CH2)5CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="587" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2310000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.529" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="416.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="193.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="193.05" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0206" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18075" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.423" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.973E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15310" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09894" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.368E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.348E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.21E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="496800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.8E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.15253" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.6791E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.7885" /> + <B value="-0.0045145" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68.52" /> + <Tmax units="K" value="193.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.048725" /> + <B value="0.083928" /> + <C value="587" /> + <D value="0.13299" /> + <Tmin units="K" value="193.05" /> + <Tmax units="K" value="582.87" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="117.6637" /> + <B value="-9065.067" /> + <C value="-14.28093" /> + <D value="0.0000101806" /> + <E value="2" /> + <Tmin units="K" value="193.05" /> + <Tmax units="K" value="586.75" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.8687E+07" /> + <B value="1.3406" /> + <C value="-2.5809" /> + <D value="2.7985" /> + <E value="-1.1501" /> + <Tmin units="K" value="192.78" /> + <Tmax units="K" value="582.87" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-25158" /> + <B value="2699" /> + <C value="-23.134" /> + <D value="0.12246" /> + <E value="-0.00024281" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="160" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69326" /> + <B value="112.91" /> + <C value="10.449" /> + <D value="0.0058606" /> + <E value="-0.0000035224" /> + <Tmin units="K" value="193" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145390" /> + <B value="-732.92" /> + <C value="13.658" /> + <D value="-0.00027343" /> + <E value="8.6186E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32232" /> + <B value="-409.91" /> + <C value="-67.241" /> + <D value="-24500" /> + <E value="45268" /> + <Tmin units="K" value="291.44" /> + <Tmax units="K" value="1877.38" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.31" /> + <B value="1234.5" /> + <C value="0.50422" /> + <D value="-0.0000012054" /> + <E value="2" /> + <Tmin units="K" value="192.78" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000005318" /> + <B value="0.52649" /> + <C value="272.37" /> + <D value="-710.16" /> + <Tmin units="K" value="193.05" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15278" /> + <B value="14.586" /> + <C value="-1.1974" /> + <D value="-0.00013887" /> + <E value="-9.4417E-07" /> + <Tmin units="K" value="193.05" /> + <Tmax units="K" value="466.03" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00002892" /> + <B value="1.1595" /> + <C value="-163.72" /> + <D value="160440" /> + <Tmin units="K" value="416.43" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0095148" /> + <B value="42.82" /> + <C value="-3.2759" /> + <D value="0.00028384" /> + <E value="-0.0000047898" /> + <Tmin units="K" value="193.05" /> + <Tmax units="K" value="582.87" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="49172" /> + <B value="391.1" /> + <C value="0.86362" /> + <D value="-0.0013874" /> + <E value="5.6971E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.199" /> + <B value="3477.2" /> + <C value="-56.934" /> + <Tmin units="K" value="354.15" /> + <Tmax units="K" value="521.32" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3429" /> + <B value="-0.012901" /> + <Tmin units="K" value="192.78" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550226" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.965301E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="260.6966" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0686142" /> +<SpecificGravity name="Specific gravity" units="_" value="0.717479" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.423" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18075" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5222" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.472" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.423" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15310" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18075" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="3221-61-2" /> +<Smiles name="SMILES" value="CC(C)CCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="92" /> +<CompoundID name="Name" value="3-methyloctane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)(CH2)4CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="590.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2340000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.529" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="417.38" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000898613" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.178944" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.412346" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.791E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15380" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09894" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.368E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.336E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.17E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="501660" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.7E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68128E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.0428" /> + <B value="-0.0054796" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66.22" /> + <Tmax units="K" value="165.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.4999" /> + <B value="0.26438" /> + <C value="590.15" /> + <D value="0.29155" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="567.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="169.345" /> + <B value="-11170.36" /> + <C value="-22.26865" /> + <D value="0.0000190112" /> + <E value="2" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="590.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3378E+07" /> + <B value="0.67667" /> + <C value="-0.53996" /> + <D value="0.45608" /> + <E value="-0.18958" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="567.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="590.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="39163" /> + <B value="25.328" /> + <C value="11.626" /> + <D value="0.0021572" /> + <E value="2.6369E-07" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="560" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118620" /> + <B value="-596.81" /> + <C value="13.418" /> + <D value="0.0000088283" /> + <E value="-1.2271E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30664" /> + <B value="-390.98" /> + <C value="-75.702" /> + <D value="-18831" /> + <E value="29822" /> + <Tmin units="K" value="295.07" /> + <Tmax units="K" value="1885.08" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.252" /> + <B value="1147.6" /> + <C value="-0.021999" /> + <D value="4.3706E-08" /> + <E value="2" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="417.38" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.9482E-07" /> + <B value="0.53152" /> + <C value="245.99" /> + <D value="4.1109" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1642" /> + <B value="10.91" /> + <C value="-1.1265" /> + <D value="-0.00023366" /> + <E value="-7.9637E-07" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="470" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000040968" /> + <B value="1.1096" /> + <C value="-178.72" /> + <D value="180220" /> + <Tmin units="K" value="417.38" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011116" /> + <B value="17.733" /> + <C value="-2.999" /> + <D value="-0.00046999" /> + <E value="-0.0000037171" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="567.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="3693.9" /> + <B value="812.59" /> + <C value="-0.39408" /> + <D value="0.000066664" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.613" /> + <B value="3114.3" /> + <C value="-74.619" /> + <Tmin units="K" value="355.15" /> + <Tmax units="K" value="523.11" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5467" /> + <B value="-0.015661" /> + <Tmin units="K" value="165.55" /> + <Tmax units="K" value="417.38" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550226" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.889501E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="269.7227" /> +<RacketParameter name="Rackett parameter" units="_" value="0.252" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0683818" /> +<SpecificGravity name="Specific gravity" units="_" value="0.724722" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.412346" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.178944" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5222" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.472" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.412346" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15380" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.178944" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> 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temperature" units="K" value="587.65" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2340000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.523" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="415.59" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="159.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="159.95" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000317697" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.179037" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.412925" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.772E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15300" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09894" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.368E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.336E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.17E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="501660" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.6E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.68166E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.0556" /> + <B value="-0.0055544" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="63.98" /> + <Tmax units="K" value="159.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.51336" /> + <B value="0.26824" /> + <C value="587.65" /> + <D value="0.29075" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="587.65" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="168.4912" /> + <B value="-11138.63" /> + <C value="-22.13486" /> + <D value="0.0000188399" /> + <E value="2" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="587.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2916E+07" /> + <B value="0.7446" /> + <C value="-0.80882" /> + <D value="0.80228" /> + <E value="-0.33895" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="587.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="587.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="71582" /> + <B value="100.57" /> + <C value="10.612" /> + <D value="0.0050783" /> + <E value="-0.0000024905" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="500" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116790" /> + <B value="-588.34" /> + <C value="13.412" /> + <D value="0.000015201" /> + <E value="-1.4561E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30648" /> + <B value="-389" /> + <C value="-74.826" /> + <D value="-18071" /> + <E value="28356" /> + <Tmin units="K" value="293.82" /> + <Tmax units="K" value="1877.83" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.837" /> + <B value="1162" /> + <C value="0.077237" /> + <D value="-2.6336E-07" /> + <E value="2" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="415.59" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2706E-07" /> + <B value="0.5848" /> + <C value="183.92" /> + <D value="0.068678" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1663" /> + <B value="9.2848" /> + <C value="-1.1068" /> + <D value="-0.00028405" /> + <E value="-0.0000007408" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="470" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000038784" /> + <B value="1.117" /> + <C value="-185.06" /> + <D value="177130" /> + <Tmin units="K" value="415.59" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0090133" /> + <B value="27.989" /> + <C value="-3.1772" /> + <D value="0.00013817" /> + <E value="-0.0000048752" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="587.65" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="1160.7" /> + <B value="826.4" /> + <C value="-0.41015" /> + <D value="0.000072067" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.596" /> + <B value="3082.6" /> + <C value="-75.645" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="520.12" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3456" /> + <B value="-0.016308" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="415.59" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550226" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.935072E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="260.9853" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0683237" /> +<SpecificGravity name="Specific gravity" units="_" value="0.724328" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.412925" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.179037" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5222" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.472" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.412925" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15300" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.179037" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2216-34-4" /> +<Smiles name="SMILES" value="CCCC(C)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="94" /> +<CompoundID name="Name" value="3-ethylheptane" /> +<StructureFormula name="Structure" value="CH3CH2CH(C2H5)CH2(CH2)2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="594.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2430000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.5213" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="416.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="158.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="158.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000277743" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.255" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.177515" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.407991" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.953E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15300" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09894" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.368E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.3146E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.494E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="497400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.6E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.6838E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.1778" /> + <B value="-0.0064596" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="63.3" /> + <Tmax units="K" value="158.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.38578" /> + <B value="0.23273" /> + <C value="594.3" /> + <D value="0.25158" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="567.28" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="103.6653" /> + <B value="-8269.445" /> + <C value="-12.32292" /> + <D value="0.000012256" /> + <E value="2" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="590" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3311E+07" /> + <B value="1.0505" /> + <C value="-1.9581" /> + <D value="2.2955" /> + <E value="-0.98973" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="590" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="594.3" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="29546" /> + <B value="-3.2521" /> + <C value="11.386" /> + <D value="0.0045932" /> + <E value="-0.0000035582" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="416.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137360" /> + <B value="-689.88" /> + <C value="13.586" /> + <D value="-0.00018791" /> + <E value="5.2355E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30691" /> + <B value="-394.25" /> + <C value="-77.102" /> + <D value="-21616" /> + <E value="36748" /> + <Tmin units="K" value="297.15" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.279" /> + <B value="1149.8" /> + <C value="-0.019903" /> + <D value="1.7111E-07" /> + <E value="2" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="416.35" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000007497" /> + <B value="0.48637" /> + <C value="340.94" /> + <D value="-2876.9" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038271" /> + <B value="3.4169" /> + <C value="-1.6847" /> + <D value="-0.00052626" /> + <E value="-0.0000013295" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="416.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000030963" /> + <B value="1.1527" /> + <C value="-150.17" /> + <D value="156710" /> + <Tmin units="K" value="416.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011888" /> + <B value="12.561" /> + <C value="-2.9032" /> + <D value="-0.00075797" /> + <E value="-0.0000031904" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="590" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="28905" /> + <B value="723.1" /> + <C value="-0.30251" /> + <D value="0.000037455" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.883" /> + <B value="3285.8" /> + <C value="-64.914" /> + <Tmin units="K" value="362.76" /> + <Tmax units="K" value="521.83" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3411" /> + <B value="-0.016316" /> + <Tmin units="K" value="158.25" /> + <Tmax units="K" value="416.35" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550226" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.668101E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="291.5266" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0682157" /> +<SpecificGravity name="Specific gravity" units="_" value="0.730456" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.407991" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.177515" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5222" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.472" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.407991" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15300" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.177515" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="15869-80-4" /> +<Smiles name="SMILES" value="CCC(CC)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="96" /> +<CompoundID name="Name" value="2,2-dimethylheptane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2(CH2)4CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="577.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2350000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.525" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="405.97" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000152983" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="128.258" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18151" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.383" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.845E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14720" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09893" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.388E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.461E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.79E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="471800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8900000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.672E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.9753" /> + <B value="-0.0055395" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="64.06" /> + <Tmax units="K" value="160.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.19929" /> + <B value="0.16944" /> + <C value="577.8" /> + <D value="0.19098" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="576.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="173.1768" /> + <B value="-10891.65" /> + <C value="-23.04354" /> + <D value="0.0000217483" /> + <E value="2" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="576.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.677584E+07" /> + <B value="0.420266" /> + <C value="0.0606766" /> + <D value="-0.058971" /> + <E value="-0.0565229" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="576.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="249210" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="577.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="188490" /> + <B value="-126.2" /> + <C value="10.161" /> + <D value="0.0065361" /> + <E value="-0.0000033154" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="405.84" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119340" /> + <B value="-582.53" /> + <C value="13.386" /> + <D value="0.000067675" /> + <E value="-2.1229E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.29926" /> + <B value="-360.95" /> + <C value="-70.246" /> + <D value="-13793" /> + <E value="20867" /> + <Tmin units="K" value="288.35" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.654" /> + <B value="1250.4" /> + <C value="0.03445" /> + <D value="-6.0618E-08" /> + <E value="2" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="405.84" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.0205E-07" /> + <B value="0.4765" /> + <C value="340.6" /> + <D value="-3260.3" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.04961" /> + <B value="4.5364" /> + <C value="-1.657" /> + <D value="-0.00038774" /> + <E value="-0.0000014465" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="405.84" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000023582" /> + <B value="1.1966" /> + <C value="-148.34" /> + <D value="144910" /> + <Tmin units="K" value="405.84" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.008025" /> + <B value="40.938" /> + <C value="-3.4014" /> + <D value="0.00073554" /> + <E value="-0.0000058206" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="576.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5399.1" /> + <B value="817.15" /> + <C value="-0.38647" /> + <D value="0.000065459" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.404923" /> + <B value="-950" /> + <C value="-5.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.532" /> + <B value="3019.1" /> + <C value="-70.648" /> + <Tmin units="K" value="346.85" /> + <Tmax units="K" value="510.93" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.5711" /> + <B value="-0.018073" /> + <Tmin units="K" value="160.15" /> + <Tmax units="K" value="405.84" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.550163" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.686199E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.4327" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="189.3" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0677873" /> +<SpecificGravity name="Specific gravity" units="_" value="0.715257" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.383" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18151" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5215" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.552" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.383" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14720" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18151" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1071-26-7" /> +<Smiles name="SMILES" value="CC(C)(C)CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="48" /> +<CompoundID name="Name" value="3,3,5-trimethylheptane" /> +<StructureFormula name="Structure" value="CH3CH2C(CH3)2CH2CH(CH3)CH2CH3" /> +<Family name="Family" value="4" /> +<CriticalTemperature name="Critical temperature" units="K" value="609.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.564" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="428.83" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000151957" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.285" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.19248" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.383" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.886E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15010" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10915" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.522E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.588E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.23E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="513420" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.4E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.2911E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="7.4787" /> + <B value="-0.0056657" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66" /> + <Tmax units="K" value="165" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.32798" /> + <B value="0.22465" /> + <C value="609.6" /> + <D value="0.2413" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="609.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="165.0702" /> + <B value="-10873.83" /> + <C value="-21.67781" /> + <D value="0.0000174271" /> + <E value="2" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="609.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.692041E+07" /> + <B value="-0.369689" /> + <C value="2.788348" /> + <D value="-3.430471" /> + <E value="1.37842" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="609.5" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="275220" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="609.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="181900" /> + <B value="88.778" /> + <C value="8.7398" /> + <D value="0.011239" /> + <E value="-0.0000078705" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="457.16" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93450" /> + <B value="-461.09" /> + <C value="13.294" /> + <D value="0.00031582" /> + <E value="-1.0309E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33139" /> + <B value="-440.19" /> + <C value="-87.279" /> + <D value="-20730" /> + <E value="33410" /> + <Tmin units="K" value="304.75" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.8795" /> + <B value="1294.8" /> + <C value="-0.60549" /> + <D value="-4.2086E-07" /> + <E value="2" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="487.64" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7085E-07" /> + <B value="0.52829" /> + <C value="329.98" /> + <D value="-4470.2" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0037809" /> + <B value="-39.052" /> + <C value="-1.5072" /> + <D value="-0.0019367" /> + <E value="-8.6862E-07" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="550" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000042493" /> + <B value="1.1211" /> + <C value="-89.298" /> + <D value="167970" /> + <Tmin units="K" value="428.83" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0079018" /> + <B value="47.103" /> + <C value="-3.4097" /> + <D value="0.00092865" /> + <E value="-0.0000056403" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="609.5" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-24935" /> + <B value="982.01" /> + <C value="-0.34771" /> + <D value="-0.00019639" /> + <E value="1.4276E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.755" /> + <B value="3365.2" /> + <C value="-64.25" /> + <Tmin units="K" value="374.15" /> + <Tmax units="K" value="539.32" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.4461" /> + <B value="-0.016988" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="487.64" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.615915" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.835398E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="303.2417" /> +<RacketParameter name="Rackett parameter" units="_" value="0.258" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0742386" /> +<SpecificGravity name="Specific gravity" units="_" value="0.747136" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.383" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.19248" /> +<UniquacR name="UNIQUAC r" units="_" value="7.1951" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.088" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.383" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15010" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.19248" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="5" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="7154-80-5" /> +<Smiles name="SMILES" value="CCC(C)(C)CC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="72" /> +<CompoundID name="Name" value="2,2-dimethyloctane" /> +<StructureFormula name="Structure" value="CH3C(CH3)2(CH2)5CH3" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="602.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2110000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.5897" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="430.05" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.282" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.197405" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.428759" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.223E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10916" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.523E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.67E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.6E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="511000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.7E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.281E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.35" /> + <B value="2.3419E-17" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.27519" /> + <B value="0.20873" /> + <C value="602.4" /> + <D value="0.22241" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="602" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="128.2162" /> + <B value="-9736.787" /> + <C value="-15.87938" /> + <D value="0.0000121145" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="602" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2139E+07" /> + <B value="0.81955" /> + <C value="-1.4728" /> + <D value="1.7846" /> + <E value="-0.74179" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="602" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="275220" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="602.4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="130180" /> + <B value="214" /> + <C value="8.9638" /> + <D value="0.010626" /> + <E value="-0.0000085091" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="425" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="133300" /> + <B value="-582.81" /> + <C value="13.49" /> + <D value="0.000049115" /> + <E value="-1.5637E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33556" /> + <B value="-413.18" /> + <C value="-91.248" /> + <D value="-27355" /> + <E value="45691" /> + <Tmin units="K" value="301" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.132" /> + <B value="1337.2" /> + <C value="0.10372" /> + <D value="-1.6576E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="430.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.6483E-07" /> + <B value="0.48953" /> + <C value="292.37" /> + <D value="276.07" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.054905" /> + <B value="-9.2849" /> + <C value="-1.513" /> + <D value="-0.00077582" /> + <E value="-8.6839E-07" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="430.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000023992" /> + <B value="1.186" /> + <C value="-157.89" /> + <D value="154490" /> + <Tmin units="K" value="430.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081141" /> + <B value="109.26" /> + <C value="-3.9929" /> + <D value="0.0023215" /> + <E value="-0.0000066762" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="602" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7717.8" /> + <B value="904.09" /> + <C value="-0.43608" /> + <D value="0.00007608" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.447" /> + <B value="3766.1" /> + <C value="-50.805" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="602" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9662" /> + <B value="-0.013254" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="430.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.615981" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.338988E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="259.9107" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0749304" /> +<SpecificGravity name="Specific gravity" units="_" value="0.728014" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.428759" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.197405" /> +<UniquacR name="UNIQUAC r" units="_" value="7.1959" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.092" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.428759" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14870" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.197405" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="15869-87-1" /> +<Smiles name="SMILES" value="CC(C)(C)CCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="85" /> +<CompoundID name="Name" value="3-methylnonane" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)(CH2)5CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="613.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2140000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.5904" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="440.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="188.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="188.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000565366" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.282" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.195076" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.464925" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.286E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15470" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10917" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.503E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.544E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.88E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="543900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.88E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.291E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.1736" /> + <B value="-0.0042229" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="75.34" /> + <Tmax units="K" value="188.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.19012" /> + <B value="0.17319" /> + <C value="613.7" /> + <D value="0.19349" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="613" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.738" /> + <B value="-8476.8" /> + <C value="-10.023" /> + <D value="0.0000053448" /> + <E value="2" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="613" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.354164E+07" /> + <B value="1.024481" /> + <C value="-0.0908156" /> + <D value="-1.228122" /> + <E value="0.762381" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="613" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="622690" /> + <B value="-20288" /> + <C value="276.93" /> + <D value="-1.5699" /> + <E value="0.0032518" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="180" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78506" /> + <B value="74.892" /> + <C value="11.023" /> + <D value="0.0040568" /> + <E value="-0.0000015927" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="580" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="133050" /> + <B value="-599.42" /> + <C value="13.53" /> + <D value="-0.000017353" /> + <E value="-3.363E-09" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33234" /> + <B value="-422.27" /> + <C value="-103.89" /> + <D value="-20755" /> + <E value="19060" /> + <Tmin units="K" value="306.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.922" /> + <B value="1267.3" /> + <C value="0.28159" /> + <D value="-8.3807E-07" /> + <E value="2" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="440.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.1879E-07" /> + <B value="0.49638" /> + <C value="289.26" /> + <D value="-877.62" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1781" /> + <B value="10.557" /> + <C value="-1.078" /> + <D value="-0.00023148" /> + <E value="-6.8221E-07" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="490" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000033407" /> + <B value="1.1338" /> + <C value="-162.76" /> + <D value="171650" /> + <Tmin units="K" value="440.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01117" /> + <B value="45.677" /> + <C value="-3.2566" /> + <D value="0.00030403" /> + <E value="-0.0000040378" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="613" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6363.2" /> + <B value="899.08" /> + <C value="-0.44378" /> + <D value="0.000077366" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.006" /> + <B value="3498.3" /> + <C value="-71.962" /> + <Tmin units="K" value="370.15" /> + <Tmax units="K" value="545.95" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7344" /> + <B value="-0.013957" /> + <Tmin units="K" value="188.35" /> + <Tmax units="K" value="440.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.616046" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.382832E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="260.9626" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0754856" /> +<SpecificGravity name="Specific gravity" units="_" value="0.736955" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.464925" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.195076" /> +<UniquacR name="UNIQUAC r" units="_" value="7.196599" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.012" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.464925" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15470" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.195076" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="5911-04-6" /> +<Smiles name="SMILES" value="CCC(C)CCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="86" /> +<CompoundID name="Name" value="2-methylnonane" /> +<StructureFormula name="Structure" value="(CH3)2CH(CH2)6CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="621" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2050000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.601" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="440.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="198.5" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="198.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00248675" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.282" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.196826" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.472342" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.429E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15380" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10917" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.503E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.5652E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.841E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="538020" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.75E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.2888E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.0875" /> + <B value="-0.0039745" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.4" /> + <Tmax units="K" value="198.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.2243" /> + <B value="0.18661" /> + <C value="621" /> + <D value="0.23259" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="588.34" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="133.13" /> + <B value="-10462" /> + <C value="-16.388" /> + <D value="0.0000099287" /> + <E value="2" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="610" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.023987E+07" /> + <B value="-0.879246" /> + <C value="6.371272" /> + <D value="-9.404583" /> + <E value="4.418702" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="610" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="581370" /> + <B value="-18844" /> + <C value="260.35" /> + <D value="-1.4888" /> + <E value="0.0031062" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="185" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-52606" /> + <B value="80.981" /> + <C value="11.786" /> + <D value="0.0026831" /> + <E value="-6.0448E-07" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="580" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="137030" /> + <B value="-599.28" /> + <C value="13.509" /> + <D value="0.0000018563" /> + <E value="-1.0781E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34066" /> + <B value="-433.78" /> + <C value="-97.746" /> + <D value="-34416" /> + <E value="59442" /> + <Tmin units="K" value="305" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-3.1519" /> + <B value="949.54" /> + <C value="-1.2725" /> + <D value="0.0000012986" /> + <E value="2" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.2127E-07" /> + <B value="0.44292" /> + <C value="352.44" /> + <D value="-1163.9" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.16513" /> + <B value="15.121" /> + <C value="-1.1582" /> + <D value="-0.00011252" /> + <E value="-0.0000008534" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="488" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000030641" /> + <B value="1.1437" /> + <C value="-171.78" /> + <D value="168770" /> + <Tmin units="K" value="440.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013266" /> + <B value="8.6972" /> + <C value="-2.8018" /> + <D value="-0.0012779" /> + <E value="-0.0000019818" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="610" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="12286" /> + <B value="883.31" /> + <C value="-0.42859" /> + <D value="0.000072456" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.901" /> + <B value="3427.2" /> + <C value="-74.62" /> + <Tmin units="K" value="375.15" /> + <Tmax units="K" value="545.03" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.382" /> + <B value="-0.011976" /> + <Tmin units="K" value="198.5" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> 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solubility parameter" units="J0.5/m1.5" value="15380" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.196826" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="871-83-0" /> +<Smiles name="SMILES" value="CC(C)CCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="87" /> +<CompoundID name="Name" value="4-methylnonane" /> +<StructureFormula name="Structure" value="CH3(CH2)2CH(CH3)(CH2)4CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="613.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2140000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.5904" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="438.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="174.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="174.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000108068" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.282" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.195426" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.465073" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.265E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15500" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10917" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.503E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.547E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.89E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="541900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.52E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.291E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.2988" /> + <B value="-0.0046485" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="69.78" /> + <Tmax units="K" value="174.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.046753" /> + <B value="0.085687" /> + <C value="613.7" /> + <D value="0.13909" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="610" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.6866" /> + <B value="-10632.15" /> + <C value="-18.17547" /> + <D value="0.0000137486" /> + <E value="2" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="610" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.2873E+07" /> + <B value="0.39496" /> + <C value="-0.054115" /> + <D value="0.081779" /> + <E value="-0.040701" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="610" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="1327700" /> + <B value="-47867" /> + <C value="675.59" /> + <D value="-4.0824" /> + <E value="0.0090781" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="160" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41953" /> + <B value="56.5" /> + <C value="11.484" /> + <D value="0.0029861" /> + <E value="-0.0000006055" /> + <Tmin units="K" value="120" /> + <Tmax units="K" value="580" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="130820" /> + <B value="-589.61" /> + <C value="13.519" /> + <D value="-0.0000013811" /> + <E value="-1.0182E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34066" /> + <B value="-433.78" /> + <C value="-97.746" /> + <D value="-34416" /> + <E value="59442" /> + <Tmin units="K" value="305" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.7174" /> + <B value="1148.5" /> + <C value="-0.42278" /> + <D value="0.000000818" /> + <E value="2" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="438.85" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0899E-07" /> + <B value="0.5228" /> + <C value="260.59" /> + <D value="-971.93" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.16198" /> + <B value="12.531" /> + <C value="-1.1439" /> + <D value="-0.00019006" /> + <E value="-7.9079E-07" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="488" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000039332" /> + <B value="1.1131" /> + <C value="-152.11" /> + <D value="174490" /> + <Tmin units="K" value="438.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0091915" /> + <B value="41.648" /> + <C value="-3.2196" /> + <D value="0.0001215" /> + <E value="-0.0000043751" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="610" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="3419.1" /> + <B value="914.32" /> + <C value="-0.46014" /> + <D value="0.000082394" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.928" /> + <B value="3434.7" /> + <C value="-73.509" /> + <Tmin units="K" value="374.15" /> + <Tmax units="K" value="541.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4192" /> + <B value="-0.015045" /> + <Tmin units="K" value="174.45" /> + <Tmax units="K" value="438.85" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.616046" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.342286E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="264.7862" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0754875" /> +<SpecificGravity name="Specific gravity" units="_" value="0.736664" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.465073" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.195426" /> +<UniquacR name="UNIQUAC r" units="_" value="7.196599" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.012" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.465073" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15500" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.195426" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="17301-94-9" /> +<Smiles name="SMILES" value="CCCC(C)CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="88" /> +<CompoundID name="Name" value="5-methylnonane" /> +<StructureFormula name="Structure" value="CH3(CH2)3CH(CH3)(CH2)3CH3" /> +<Family name="Family" value="2" /> +<CriticalTemperature name="Critical temperature" units="K" value="609.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2140000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.5904" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="438.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="186" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="185.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000438465" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.282" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.195298" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.456177" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.318E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10917" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.503E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.5472E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.06E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="536500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.66E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.291E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.2082" /> + <B value="-0.0043126" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="74.18" /> + <Tmax units="K" value="185.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.41463" /> + <B value="0.2529" /> + <C value="610.01" /> + <D value="0.28051" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="610" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="215.6392" /> + <B value="-13712.31" /> + <C value="-29.15861" /> + <D value="0.0000236309" /> + <E value="2" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="610" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.5588E+07" /> + <B value="0.029762" /> + <C value="1.6061" /> + <D value="-2.0417" /> + <E value="0.80324" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="587.66" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="759980" /> + <B value="-25254" /> + <C value="344.7" /> + <D value="-1.9725" /> + <E value="0.0041285" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="180" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="230160" /> + <B value="-61.977" /> + <C value="9.1603" /> + <D value="0.0096645" /> + <E value="-0.0000061376" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="550" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="131700" /> + <B value="-594.98" /> + <C value="13.529" /> + <D value="-0.000014234" /> + <E value="-5.0987E-09" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34066" /> + <B value="-433.78" /> + <C value="-97.746" /> + <D value="-34416" /> + <E value="59442" /> + <Tmin units="K" value="305" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.838" /> + <B value="1303.8" /> + <C value="0.41828" /> + <D value="-8.7942E-07" /> + <E value="2" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="438.3" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7631E-07" /> + <B value="0.50736" /> + <C value="283.05" /> + <D value="-1279.5" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.183" /> + <B value="10.49" /> + <C value="-1.0698" /> + <D value="-0.00021616" /> + <E value="-6.8913E-07" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="488" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00003614" /> + <B value="1.1239" /> + <C value="-159.13" /> + <D value="172680" /> + <Tmin units="K" value="438.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015552" /> + <B value="22.28" /> + <C value="-2.8961" /> + <D value="-0.00075059" /> + <E value="-0.0000023626" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="587.66" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="4321" /> + <B value="909.02" /> + <C value="-0.45451" /> + <D value="0.000080712" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.621" /> + <B value="3256.6" /> + <C value="-80.185" /> + <Tmin units="K" value="367.15" /> + <Tmax units="K" value="542.97" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.6594" /> + <B value="-0.014236" /> + <Tmin units="K" value="185.45" /> + <Tmax units="K" value="438.3" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.616046" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.342286E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="263.0172" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="209.82" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0758946" /> +<SpecificGravity name="Specific gravity" units="_" value="0.736351" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.456177" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.195298" /> +<UniquacR name="UNIQUAC r" units="_" value="7.196599" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.012" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.456177" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15440" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.195298" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="6" /> + <group id="3" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="15869-85-9" /> +<Smiles name="SMILES" value="CCCCC(C)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="217" /> +<CompoundID name="Name" value="Cis-2-hexene" /> +<StructureFormula name="Structure" value="CH3CHCH(CH2)2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="511.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.345" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="342.03" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="132" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="132.03" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000232" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.1595" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1234" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.287374" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.76E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.015E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06474" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.1E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.856E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="8.025E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="386500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8857530" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.90348" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.728E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.357" /> + <B value="-0.010385" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="52.81" /> + <Tmax units="K" value="132.03" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77464" /> + <B value="0.2672" /> + <C value="511.4" /> + <D value="0.28571" /> + <Tmin units="K" value="132.03" /> + <Tmax units="K" value="511.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="104.3995" /> + <B value="-6791.221" /> + <C value="-12.84602" /> + <D value="0.0000165576" /> + <E value="2" /> + <Tmin units="K" value="132.03" /> + <Tmax units="K" value="511.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9E+07" /> + <B value="1.281" /> + <C value="-2.4971" /> + <D value="2.499" /> + <E value="-0.86824" /> + <Tmin units="K" value="132" /> + <Tmax units="K" value="491.43" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9903.7" /> + <B value="833.78" /> + <C value="12.723" /> + <D value="-0.19752" /> + <E value="0.00078189" /> + <Tmin units="K" value="11.37" /> + <Tmax units="K" value="121.04" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="135610" /> + <B value="570.7" /> + <C value="1.6392" /> + <D value="0.033591" /> + <E value="-0.000032605" /> + <Tmin units="K" value="132.03" /> + <Tmax units="K" value="342.03" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88576" /> + <B value="-789.82" /> + <C value="13.286" /> + <D value="-0.00034537" /> + <E value="1.0091E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20114" /> + <B value="-212.36" /> + <C value="-29.612" /> + <D value="-2416.2" /> + <E value="3113.2" /> + <Tmin units="K" value="256.58" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.864" /> + <B value="787.8" /> + <C value="0.0025561" /> + <D value="-7.6676E-08" /> + <E value="2" /> + <Tmin units="K" value="132" /> + <Tmax units="K" value="342.03" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.6061E-08" /> + <B value="0.91362" /> + <C value="-8.4415" /> + <D value="1515.2" /> + <Tmin units="K" value="132.03" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038625" /> + <B value="3.4165" /> + <C value="-1.4421" /> + <D value="-0.00078927" /> + <E value="-0.0000017176" /> + <Tmin units="K" value="132" /> + <Tmax units="K" value="342.03" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000053674" /> + <B value="1.0887" /> + <C value="-86.934" /> + <D value="155330" /> + <Tmin units="K" value="342.03" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.022589" /> + <B value="9.4677" /> + <C value="-2.677" /> + <D value="-0.0011032" /> + <E value="-0.0000022065" /> + <Tmin units="K" value="132" /> + <Tmax units="K" value="491.43" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="4117" /> + <B value="473.05" /> + <C value="-0.20948" /> + <D value="0.000030849" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.749" /> + <B value="2696.8" /> + <C value="-49.605" /> + <Tmin units="K" value="310.54" /> + <Tmax units="K" value="451.5" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3865" /> + <B value="-0.016275" /> + <Tmin units="K" value="132" /> + <Tmax units="K" value="342.03" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.347104" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.713722E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="247.3648" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.14884" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.046217" /> +<SpecificGravity name="Specific gravity" units="_" value="0.691499" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.287374" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1234" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2677" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.643" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.003966" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.43397" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.287374" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15360" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1234" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="7688-21-3" /> +<Smiles name="SMILES" value="C/C=C\CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="218" /> +<CompoundID name="Name" value="Trans-2-hexene" /> +<StructureFormula name="Structure" value="CH3CHCH(CH2)2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="509.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3168000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.345" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="341.02" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="140.17" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="140.17" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00179" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.1595" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.125" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.288635" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.616E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06474" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.1E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.381E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.675E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8255030" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9628" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.72648E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.09" /> + <B value="-0.0094736" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="56.07" /> + <Tmax units="K" value="140.17" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.7854" /> + <B value="0.271" /> + <C value="509.8" /> + <D value="0.28571" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="509.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="102.7613" /> + <B value="-6858.249" /> + <C value="-12.46469" /> + <D value="0.0000134849" /> + <E value="2" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="509.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.402196E+07" /> + <B value="0.563356" /> + <C value="-0.497314" /> + <D value="0.306975" /> + <E value="0.0161359" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="490.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2070" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="140.17" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145330" /> + <B value="591.61" /> + <C value="0.45085" /> + <D value="0.040176" /> + <E value="-0.000043449" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="341.02" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="96839" /> + <B value="-758.81" /> + <C value="13.112" /> + <D value="-0.00018911" /> + <E value="4.7057E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21635" /> + <B value="-262.77" /> + <C value="-18.97" /> + <D value="-7202.8" /> + <E value="15014" /> + <Tmin units="K" value="256.58" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.296" /> + <B value="798.85" /> + <C value="0.074688" /> + <D value="-2.5765E-07" /> + <E value="2" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="341.02" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.5985E-08" /> + <B value="0.91455" /> + <C value="-9.2013" /> + <D value="1687.6" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.091076" /> + <B value="-0.14352" /> + <C value="-1.1963" /> + <D value="-0.00093801" /> + <E value="-0.0000007123" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="341.02" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000094853" /> + <B value="1.0175" /> + <C value="2.8366" /> + <D value="154410" /> + <Tmin units="K" value="341.02" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.024183" /> + <B value="-0.32166" /> + <C value="-2.4994" /> + <D value="-0.0018373" /> + <E value="-0.0000012135" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="490.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="19670" /> + <B value="436.93" /> + <C value="-0.1814" /> + <D value="0.000023027" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.853" /> + <B value="2752.4" /> + <C value="-45.95" /> + <Tmin units="K" value="308.15" /> + <Tmax units="K" value="451.44" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6015" /> + <B value="-0.015521" /> + <Tmin units="K" value="140.17" /> + <Tmax units="K" value="341.02" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.347104" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.651318E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="253.5968" /> +<RacketParameter name="Rackett parameter" units="_" value="0.258" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.32659" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0459435" /> +<SpecificGravity name="Specific gravity" units="_" value="0.682799" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.288635" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.125" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2677" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.643" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.004891" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.67446" /> +<ChaoSeaderAcentricFactor name="Chao-Seader 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+<compound> +<LibraryIndex name="Index" value="250" /> +<CompoundID name="Name" value="1-octene" /> +<StructureFormula name="Structure" value="CH2CH(CH2)5CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="567" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2680000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.468" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="394.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="171.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="171.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00298" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.215" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15785" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.393" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.457E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15540" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.4E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08523" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.181E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.194E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.057E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="463700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.531E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0842" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.961E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.1732" /> + <B value="-0.0061137" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68.58" /> + <Tmax units="K" value="171.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.44684" /> + <B value="0.23463" /> + <C value="567" /> + <D value="0.24846" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="566.9" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="177.7155" /> + <B value="-11137.29" /> + <C value="-23.58923" /> + <D value="0.000019592" /> + <E value="2" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="566.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.7062E+07" /> + <B value="0.3453" /> + <C value="0.41628" /> + <D value="-0.36125" /> + <E value="-0.059539" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="566.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-18727" /> + <B value="1711.3" /> + <C value="-4.6191" /> + <D value="-0.021907" /> + <E value="0.00013331" /> + <Tmin units="K" value="12" /> + <Tmax units="K" value="171.48" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-24253" /> + <B value="87.834" /> + <C value="11.35" /> + <D value="0.0032002" /> + <E value="-0.0000012467" /> + <Tmin units="K" value="171" /> + <Tmax units="K" value="454" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="106430" /> + <B value="-593.77" /> + <C value="13.154" /> + <D value="0.00006689" /> + <E value="-2.6274E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26737" /> + <B value="-340.49" /> + <C value="-61.032" /> + <D value="-4988.1" /> + <E value="1129.3" /> + <Tmin units="K" value="264" /> + <Tmax units="K" value="1983.1" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-5.8042" /> + <B value="945.32" /> + <C value="-0.93827" /> + <D value="0.0000032767" /> + <E value="2" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="453.52" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000047664" /> + <B value="0.084052" /> + <C value="3514.6" /> + <D value="21127" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.035226" /> + <B value="40.754" /> + <C value="-2.2668" /> + <D value="0.00092297" /> + <E value="-0.0000060301" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="513.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000014109" /> + <B value="1.354" /> + <C value="610.51" /> + <D value="-30915" /> + <Tmin units="K" value="394.41" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.14483" /> + <B value="-2.7807" /> + <C value="-1.5504" /> + <D value="-0.00091294" /> + <E value="4.2416E-07" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="566.9" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="72710" /> + <B value="110.08" /> + <C value="1.2552" /> + <D value="-0.0017373" /> + <E value="6.9559E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.5046" /> + <B value="-1050" /> + <C value="-6.3" /> + <Tmin units="K" value="278.5945" /> + <Tmax units="K" value="448.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.716" /> + <B value="3032.4" /> + <C value="-64.529" /> + <Tmin units="K" value="340.25" /> + <Tmax units="K" value="504.46" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9394" /> + <B value="-0.012055" /> + <Tmin units="K" value="171.45" /> + <Tmax units="K" value="453.52" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.465907" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.097994E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="314.8257" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.37034" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0596194" /> +<SpecificGravity name="Specific gravity" units="_" value="0.720816" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.393" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15785" /> +<UniquacR name="UNIQUAC r" units="_" value="5.6185" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.724" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.002307" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.78497" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.393" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15540" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15785" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-66-0" /> +<Smiles name="SMILES" value="C=CCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="259" /> +<CompoundID name="Name" value="1-nonene" /> +<StructureFormula name="Structure" value="CH2CH(CH2)6CH3" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="594" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2330000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.526" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="420.03" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="191.91" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="191.91" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0204" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="126.242" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.17405" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.411" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.873E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15500" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09546" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.316E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.035E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.123E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="504100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.9359E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1406" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5716E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.0944" /> + <B value="-0.0047703" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76.76" /> + <Tmax units="K" value="191.91" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.18062" /> + <B value="0.15802" /> + <C value="594" /> + <D value="0.18969" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="593.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="120.37" /> + <B value="-9418.7" /> + <C value="-14.583" /> + <D value="0.0000094863" /> + <E value="2" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="593.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0729E+07" /> + <B value="-0.72017" /> + <C value="3.2276" /> + <D value="-3.6347" /> + <E value="1.4659" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="593.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16015" /> + <B value="1468.8" /> + <C value="2.0005" /> + <D value="-0.064925" /> + <E value="0.00021824" /> + <Tmin units="K" value="11" /> + <Tmax units="K" value="191.92" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58309" /> + <B value="119.15" /> + <C value="10.75" /> + <D value="0.0042025" /> + <E value="-0.0000015805" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="475" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122350" /> + <B value="-622.4" /> + <C value="13.352" /> + <D value="-0.000015236" /> + <E value="-2.3169E-10" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21322" /> + <B value="-235.69" /> + <C value="-117.36" /> + <D value="37005" /> + <E value="-118360" /> + <Tmin units="K" value="297" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.296" /> + <B value="1057.3" /> + <C value="-0.12431" /> + <D value="2.0281E-07" /> + <E value="2" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="420.02" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2319E-08" /> + <B value="0.81707" /> + <C value="155.31" /> + <D value="-12572" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.024602" /> + <B value="-118.29" /> + <C value="-0.40946" /> + <D value="-0.0056136" /> + <E value="0.0000021909" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="533.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000019761" /> + <B value="1.2983" /> + <C value="563.96" /> + <D value="24829" /> + <Tmin units="K" value="400" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.13785" /> + <B value="-6.5227" /> + <C value="-1.5557" /> + <D value="-0.00098337" /> + <E value="4.6887E-07" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="593.1" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="82837" /> + <B value="113.94" /> + <C value="1.4559" /> + <D value="-0.0020124" /> + <E value="0.000000806" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.098" /> + <B value="3433.4" /> + <C value="-61.353" /> + <Tmin units="K" value="357.35" /> + <Tmax units="K" value="529.75" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6813" /> + <B value="-0.01221" /> + <Tmin units="K" value="191.91" /> + <Tmax units="K" value="420.02" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.528415" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.027215E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="256.2865" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="184.68" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.34446" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0667997" /> +<SpecificGravity name="Specific gravity" units="_" value="0.734403" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.411" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17405" /> +<UniquacR name="UNIQUAC r" units="_" value="6.2929" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.264" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000564" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.80187" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.411" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15500" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17405" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="124-11-8" /> +<Smiles name="SMILES" value="C=CCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="261" /> +<CompoundID name="Name" value="1-undecene" /> +<StructureFormula name="Structure" value="CH3(CH2)8CHCH2" /> +<Family name="Family" value="9" /> +<CriticalTemperature name="Critical temperature" units="K" value="637.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2044000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.657" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="465.82" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="223.99" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="223.99" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0473" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="154.292" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.2065" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.522466" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.485E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15680" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.8E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1159" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.586E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.449E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.283E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="582180" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.699E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3343" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.7878E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.5724" /> + <B value="-0.0032733" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="89.6" /> + <Tmax units="K" value="223.99" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.38001" /> + <B value="0.24991" /> + <C value="637.8" /> + <D value="0.28571" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="637.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.64799" /> + <B value="-9306.494" /> + <C value="-10.26144" /> + <D value="4.149832E-06" /> + <E value="2" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="637.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.3696E+07" /> + <B value="-6.3933" /> + <C value="18.084" /> + <D value="-19.033" /> + <E value="7.4719" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="616.02" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-40578" /> + <B value="-2250300" /> + <C value="33508" /> + <D value="-165.17" /> + <E value="0.26994" /> + <Tmin units="K" value="217.3" /> + <Tmax units="K" value="226.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="99868" /> + <B value="144.48" /> + <C value="10.69" /> + <D value="0.0042614" /> + <E value="-0.0000010791" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="591.88" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="138670" /> + <B value="-549.63" /> + <C value="13.4" /> + <D value="0.00014861" /> + <E value="-5.2026E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.46674" /> + <B value="-604.66" /> + <C value="-91.632" /> + <D value="-141600" /> + <E value="329750" /> + <Tmin units="K" value="318.9" /> + <Tmax units="K" value="1773" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-49.01257" /> + <B value="2643.166" /> + <C value="5.957949" /> + <D value="-8.451873E-06" /> + <E value="2" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="523.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0406E-08" /> + <B value="0.85093" /> + <C value="112.38" /> + <D value="-8900.1" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.067847" /> + <B value="-250.41" /> + <C value="0.40201" /> + <D value="-0.0082828" /> + <E value="0.0000014058" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="465.82" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000018335" /> + <B value="1.3031" /> + <C value="709.58" /> + <D value="-2804.6" /> + <Tmin units="K" value="465.82" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0077397" /> + <B value="78.944" /> + <C value="-3.6355" /> + <D value="0.0014924" /> + <E value="-0.0000057786" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="616.02" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-7374.7" /> + <B value="1015.1" /> + <C value="-0.57607" /> + <D value="0.00012723" /> + <Tmin units="K" value="273.16" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.051" /> + <B value="3677.5" /> + <C value="-79.724" /> + <Tmin units="K" value="383.57" /> + <Tmax units="K" value="573.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.5498" /> + <B value="-0.01112" /> + <Tmin units="K" value="223.99" /> + <Tmax units="K" value="523.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.660788" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.440253E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="295.6865" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="225.72" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.793" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.080937" /> +<SpecificGravity name="Specific gravity" units="_" value="0.754663" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.522466" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.2065" /> +<UniquacR name="UNIQUAC r" units="_" value="7.6417" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.344" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.010786" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.6965" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.522466" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15680" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2065" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="8" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="821-95-4" /> +<Smiles name="SMILES" value="C=CCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="221" /> +<CompoundID name="Name" value="2-methyl-1-pentene" /> +<StructureFormula name="Structure" value="CH2C(CH3)CH2CH2CH3" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="507" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.359" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="335.26" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="137.43" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="137.42" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000805463" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.1595" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.124649" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.261138" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.704E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15070" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.89E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06475" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.41E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.22581E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.2969E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="374000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7029120" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.94792" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.72209E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.183" /> + <B value="-0.009706" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="54.97" /> + <Tmax units="K" value="137.42" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.13372" /> + <B value="0.11276" /> + <C value="507" /> + <D value="0.1472" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="505" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.161" /> + <B value="-6171.1" /> + <C value="-9.6632" /> + <D value="0.0000085639" /> + <E value="2" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="505" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.397303E+07" /> + <B value="1.23932" /> + <C value="-1.433928" /> + <D value="0.797889" /> + <E value="-0.142823" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="505" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="156060" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="507" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="173630" /> + <B value="-41311" /> + <C value="386.78" /> + <D value="-1.1602" /> + <E value="0.0012063" /> + <Tmin units="K" value="177.45" /> + <Tmax units="K" value="335.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92049" /> + <B value="-683.66" /> + <C value="13.009" /> + <D value="-0.000089454" /> + <E value="1.0969E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20427" /> + <B value="-211.93" /> + <C value="-28.323" /> + <D value="-2202.1" /> + <E value="2802.7" /> + <Tmin units="K" value="253.58" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.406" /> + <B value="797.71" /> + <C value="0.099228" /> + <D value="-5.3373E-07" /> + <E value="2" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="335.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.3076E-07" /> + <B value="0.52447" /> + <C value="272.22" /> + <D value="-3046.8" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.026056" /> + <B value="4.3913" /> + <C value="-1.6749" /> + <D value="-0.00048682" /> + <E value="-0.0000023385" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="335.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000074858" /> + <B value="1.0485" /> + <C value="-32.169" /> + <D value="140340" /> + <Tmin units="K" value="335.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010227" /> + <B value="29.367" /> + <C value="-3.1888" /> + <D value="0.00017808" /> + <E value="-0.0000061262" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="505" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="12977" /> + <B value="480.34" /> + <C value="-0.23191" /> + <D value="0.000039315" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.723" /> + <B value="2655.1" /> + <C value="-46.569" /> + <Tmin units="K" value="305.25" /> + <Tmax units="K" value="446.96" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.556" /> + <B value="-0.015605" /> + <Tmin units="K" value="137.42" /> + <Tmax units="K" value="335.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.34716" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.647237E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="262.9221" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.45874" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0451328" /> +<SpecificGravity name="Specific gravity" units="_" value="0.686845" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.261138" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.124649" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2689" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.64" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.00519" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.95865" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.261138" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15070" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.124649" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="5" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="763-29-1" /> +<Smiles name="SMILES" value="C=C(C)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="227" /> +<CompoundID name="Name" value="4-methyl-cis-2-pentene" /> +<StructureFormula name="Structure" value="CH3CHCHCH(CH3)2" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="499" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3220000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.346" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="329.53" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="138.72" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="138.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00215772" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.1595" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.126648" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.244178" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.621E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14610" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.18E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06473" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.09E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.03335E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.69856E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="373338" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7363840" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.72502E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.041" /> + <B value="-0.0096786" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="55.32" /> + <Tmax units="K" value="138.3" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77793" /> + <B value="0.27017" /> + <C value="499" /> + <D value="0.2861" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="480.02" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.573" /> + <B value="-5993.9" /> + <C value="-9.4501" /> + <D value="0.0000085686" /> + <E value="2" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="499" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4227E+07" /> + <B value="1.5628" /> + <C value="-2.6171" /> + <D value="2.4298" /> + <E value="-0.92758" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="480.02" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="156060" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="499" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-59803" /> + <B value="-16.203" /> + <C value="11.773" /> + <D value="0.0034333" /> + <E value="-0.0000037581" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="329.53" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101130" /> + <B value="-861.95" /> + <C value="13.463" /> + <D value="-0.00060529" /> + <E value="2.0212E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19352" /> + <B value="-193.4" /> + <C value="-26.471" /> + <D value="-1593.9" /> + <E value="1901.2" /> + <Tmin units="K" value="249.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.752" /> + <B value="820.42" /> + <C value="0.14056" /> + <D value="-7.3435E-07" /> + <E value="2" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="329.53" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.3021E-07" /> + <B value="0.52941" /> + <C value="268.94" /> + <D value="16.597" /> + <Tmin units="K" value="329.53" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.050868" /> + <B value="4.0553" /> + <C value="-1.554" /> + <D value="-0.00045968" /> + <E value="-0.000001981" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="329.53" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000052516" /> + <B value="1.0978" /> + <C value="-60.883" /> + <D value="128130" /> + <Tmin units="K" value="329.53" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011598" /> + <B value="20.102" /> + <C value="-3.0908" /> + <D value="-0.00038666" /> + <E value="-0.0000050432" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="480.02" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="16890" /> + <B value="454.86" /> + <C value="-0.20446" /> + <D value="0.000032855" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.651" /> + <B value="2585.2" /> + <C value="-46.215" /> + <Tmin units="K" value="299.87" /> + <Tmax units="K" value="442.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4146" /> + <B value="-0.016461" /> + <Tmin units="K" value="138.3" /> + <Tmax units="K" value="329.53" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.347048" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.33239E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="288.4841" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0450895" /> +<SpecificGravity name="Specific gravity" units="_" value="0.674097" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.244178" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.126648" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2669" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.639" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.001675" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.244178" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14610" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.126648" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="691-38-3" /> +<Smiles name="SMILES" value="C/C=C\C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="228" /> +<CompoundID name="Name" value="4-methyl-trans-2-pentene" /> +<StructureFormula name="Structure" value="CH3CHCHCH(CH3)2" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="501" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3220000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.346" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="331.76" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="132.36" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="132.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000344783" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="84.1595" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.126739" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.255237" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.766E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.63E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06473" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.09E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.43501E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.43497E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="368390" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7154640" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.7205E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.074" /> + <B value="-0.0099849" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="52.94" /> + <Tmax units="K" value="132.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77321" /> + <B value="0.26966" /> + <C value="501" /> + <D value="0.28578" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="501" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.691" /> + <B value="-5972.8" /> + <C value="-9.1408" /> + <D value="0.0000081285" /> + <E value="2" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="501" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3985E+07" /> + <B value="1.4966" /> + <C value="-2.4784" /> + <D value="2.2857" /> + <E value="-0.85991" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="501" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="156060" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="501" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="22279" /> + <B value="6.5061" /> + <C value="10.859" /> + <D value="0.0058182" /> + <E value="-0.000006387" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="331.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95377" /> + <B value="-622.83" /> + <C value="12.814" /> + <D value="0.000074545" /> + <E value="-3.6318E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19736" /> + <B value="-224.61" /> + <C value="-21.903" /> + <D value="488.25" /> + <E value="-2649.6" /> + <Tmin units="K" value="250.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.038" /> + <B value="805.55" /> + <C value="0.01464" /> + <D value="-7.2359E-08" /> + <E value="2" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="331.75" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.4971E-07" /> + <B value="0.50587" /> + <C value="292.11" /> + <D value="780.77" /> + <Tmin units="K" value="331.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.02241" /> + <B value="4.5423" /> + <C value="-1.7038" /> + <D value="-0.00048445" /> + <E value="-0.0000024834" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="331.75" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000062348" /> + <B value="1.0772" /> + <C value="-17.479" /> + <D value="116240" /> + <Tmin units="K" value="331.75" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.008865" /> + <B value="28.019" /> + <C value="-3.2795" /> + <D value="0.00029139" /> + <E value="-0.0000066732" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="501" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="23417" /> + <B value="462.06" /> + <C value="-0.22421" /> + <D value="0.000039309" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.694" /> + <B value="2614" /> + <C value="-46.685" /> + <Tmin units="K" value="300.98" /> + <Tmax units="K" value="442.79" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.1984" /> + <B value="-0.017331" /> + <Tmin units="K" value="132.35" /> + <Tmax units="K" value="331.75" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.347048" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.389352E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="281.9625" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0450719" /> +<SpecificGravity name="Specific gravity" units="_" value="0.673532" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.255237" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.126739" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2669" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.639" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000704" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.255237" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14730" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.126739" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="674-76-0" /> +<Smiles name="SMILES" value="C/C=C/C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="270" /> +<CompoundID name="Name" value="Cyclohexene" /> +<StructureFormula name="Structure" value="-CH2CHCHCH2CH2CH2-" /> +<Family name="Family" value="13" /> +<CriticalTemperature name="Critical temperature" units="K" value="560.42" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4350000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.291" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="356.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="169.67" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="169.67" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.103772" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="82.1436" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.101877" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.212302" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.157E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.83E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05672" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.99E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4520000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.077E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="310750" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3290000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.815753" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.532E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.172" /> + <B value="-0.0093983" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="67.87" /> + <Tmax units="K" value="169.67" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.807" /> + <B value="0.25253" /> + <C value="560.42" /> + <D value="0.26738" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="560.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="82.052" /> + <B value="-6388.7" /> + <C value="-9.1035" /> + <D value="0.0000071317" /> + <E value="2" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="560.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.794402E+07" /> + <B value="1.587579" /> + <C value="-2.225474" /> + <D value="1.109627" /> + <E value="0.041589" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="560.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-106910" /> + <B value="3261.1" /> + <C value="-17.561" /> + <D value="0.022428" /> + <E value="0.000070624" /> + <Tmin units="K" value="110" /> + <Tmax units="K" value="169.66" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97738" /> + <B value="2.3363" /> + <C value="7.7626" /> + <D value="0.013772" /> + <E value="-0.000011653" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="356.12" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="48919" /> + <B value="-644.33" /> + <C value="13.16" /> + <D value="-0.0002758" /> + <E value="9.0717E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17779" /> + <B value="-223.3" /> + <C value="-26.025" /> + <D value="400.34" /> + <E value="-7027.1" /> + <Tmin units="K" value="280.2" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.901" /> + <B value="1159.3" /> + <C value="0.11228" /> + <D value="-1.9651E-07" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000013322" /> + <B value="0.45371" /> + <C value="444.45" /> + <D value="117.38" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11174" /> + <B value="816.81" /> + <C value="-14.373" /> + <D value="0.055987" /> + <E value="-0.00010104" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="383.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000094336" /> + <B value="1.0783" /> + <C value="568.3" /> + <D value="34471" /> + <Tmin units="K" value="356.12" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011245" /> + <B value="31.113" /> + <C value="-2.988" /> + <D value="0.00029997" /> + <E value="-0.0000055654" /> + <Tmin units="K" value="169.67" /> + <Tmax units="K" value="560.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-29684" /> + <B value="538" /> + <C value="-0.28796" /> + <D value="0.000056637" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.91" /> + <B value="2943.1" /> + <C value="-42.47" /> + <Tmin units="K" value="336.35" /> + <Tmax units="K" value="500" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.1149" /> + <B value="-0.014108" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="373.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.302527" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.898296E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="337.1902" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="118.5" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0407571" /> +<SpecificGravity name="Specific gravity" units="_" value="0.816732" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.212302" /> 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<group id="78" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-83-8" /> +<Smiles name="SMILES" value="C1=CCCCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="108" /> +<CompoundID name="Name" value="1,1-dimethylcyclopentane" /> +<StructureFormula name="Structure" value="-CH2C(CH3)2CH2CH2CH2-" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="547" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3445000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.36" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="361" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="203.36" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="203.68" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="9.04909" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.1861" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.130925" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.272354" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.43E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15460" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07045" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.07E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.3828E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.9037E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="359280" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1080000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.99405" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.2752E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.747" /> + <B value="-0.0058701" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="81.34" /> + <Tmax units="K" value="203.36" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77031" /> + <B value="0.27731" /> + <C value="547" /> + <D value="0.30161" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="547" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="80.69439" /> + <B value="-6444.768" /> + <C value="-8.840923" /> + <D value="5.777915E-06" /> + <E value="2" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="547" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.4753E+07" /> + <B value="1.835" /> + <C value="-2.4221" /> + <D value="1.0097" /> + <E value="0.083052" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="547" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="182070" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="547" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63403" /> + <B value="-76.912" /> + <C value="11.112" /> + <D value="0.0033685" /> + <E value="-0.0000013786" /> + <Tmin units="K" value="213.87" /> + <Tmax units="K" value="361" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84040" /> + <B value="-831.97" /> + <C value="13.78" /> + <D value="-0.00060484" /> + <E value="0.0000001825" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22139" /> + <B value="-197.51" /> + <C value="-37.472" /> + <D value="-7234" /> + <E value="10587" /> + <Tmin units="K" value="273.5" /> + <Tmax units="K" value="1914.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.8132" /> + <B value="901.76" /> + <C value="-0.51373" /> + <D value="0.0000011607" /> + <E value="2" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="361" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000055348" /> + <B value="0.28035" /> + <C value="888.45" /> + <D value="60.9" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.012548" /> + <B value="-26.729" /> + <C value="-1.3811" /> + <D value="-0.0017046" /> + <E value="-8.8213E-07" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="361" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0025566" /> + <B value="0.60638" /> + <C value="165.73" /> + <D value="477660" /> + <Tmin units="K" value="361" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074471" /> + <B value="112.42" /> + <C value="-4.128" /> + <D value="0.0036419" /> + <E value="-0.0000099747" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="547" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-40808" /> + <B value="693.04" /> + <C value="-0.36013" /> + <D value="0.000068107" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.924" /> + <B value="3024.7" /> + <C value="-39.21" /> + <Tmin units="K" value="329.96" /> + <Tmax units="K" value="474.65" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.5541" /> + <B value="-0.013334" /> + <Tmin units="K" value="203.36" /> + <Tmax units="K" value="361" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379444" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.304016E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="333.4925" /> +<RacketParameter name="Rackett 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+<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.765" /> + <B value="-0.0054494" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="87.7" /> + <Tmax units="K" value="219.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72465" /> + <B value="0.26829" /> + <C value="565.15" /> + <D value="0.28378" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="565.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="88.755" /> + <B value="-6920" /> + <C value="-10.09" /> + <D value="0.0000077797" /> + <E value="2" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="565.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8904E+07" /> + <B value="1.2615" /> + <C value="-1.6517" /> + <D value="1.1747" /> + <E value="-0.3566" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="565.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16020" /> + <B value="3224.8" /> + <C value="-26.696" /> + <D value="0.09892" /> + <E value="-0.00012985" /> + <Tmin units="K" value="146.85" /> + <Tmax units="K" value="213.09" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="91966" /> + <B value="30.661" /> + <C value="9.7483" /> + <D value="0.0064492" /> + <E value="-0.0000032985" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="372.68" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85421" /> + <B value="-827.36" /> + <C value="13.75" /> + <D value="-0.00058187" /> + <E value="1.7604E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19751" /> + <B value="-161.53" /> + <C value="-51.518" /> + <D value="-2496.4" /> + <E value="-2528.2" /> + <Tmin units="K" value="282.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-30.744" /> + <B value="1578.9" /> + <C value="3.2397" /> + <D value="-0.0000069313" /> + <E value="2" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="380.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.0794E-07" /> + <B value="0.561" /> + <C value="243.58" /> + <D value="7280.5" /> + <Tmin units="K" value="372.68" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.014002" /> + <B value="-51.607" /> + <C value="-1.1286" /> + <D value="-0.0024368" /> + <E value="4.2617E-08" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="372.68" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.011269" /> + <B value="0.40836" /> + <C value="151.71" /> + <D value="760020" /> + <Tmin units="K" value="372.68" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.12665" /> + <B value="-13.427" /> + <C value="-1.5337" /> + <D value="-0.0012368" /> + <E value="5.8475E-07" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="565.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-35696" /> + <B value="676.86" /> + <C value="-0.34653" /> + <D value="0.000064464" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.883" /> + <B value="3064.4" /> + <C value="-45.216" /> + <Tmin units="K" value="344.26" /> + <Tmax units="K" value="492.33" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.0294" /> + <B value="-0.011695" /> + <Tmin units="K" value="219.26" /> + <Tmax units="K" value="380.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379444" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.418237E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="335.557" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0499538" /> +<SpecificGravity name="Specific gravity" units="_" value="0.777085" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2692" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.127822" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7192" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.772" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006564" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2692" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16160" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.127822" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="3" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1192-18-3" /> +<Smiles name="SMILES" value="C1[C@@](C)([H])([C@]([H])(C)(CC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="110" /> +<CompoundID name="Name" value="Trans-1,2-dimethylcyclopentane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH(CH3)(CH2)3-" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="553.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3445050" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.36" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.27" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="365.02" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="155.58" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="155.58" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00329595" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.1861" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.131474" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2692" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.607E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15760" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07045" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.86E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.36566E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.84928E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="366811" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7167190" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.27609E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.201" /> + <B value="-0.0080527" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="62.23" /> + <Tmax units="K" value="155.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77149" /> + <B value="0.27784" /> + <C value="553.15" /> + <D value="0.30964" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="532.23" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="89.97" /> + <B value="-6815.6" /> + <C value="-10.323" /> + <D value="0.000008493" /> + <E value="2" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="553.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4143E+07" /> + <B value="0.72069" /> + <C value="0.072069" /> + <D value="-0.93971" /> + <E value="0.57146" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="532.23" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="182070" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="553.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-27570" /> + <B value="-6.4733" /> + <C value="11.325" /> + <D value="0.0043522" /> + <E value="-0.0000035776" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="365.02" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86316" /> + <B value="-831.39" /> + <C value="13.757" /> + <D value="-0.0005975" /> + <E value="1.8263E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19751" /> + <B value="-158.14" /> + <C value="-48.305" /> + <D value="-2091.1" /> + <E value="-2117" /> + <Tmin units="K" value="276.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.501" /> + <B value="979.94" /> + <C value="-0.073247" /> + <D value="2.6464E-07" /> + <E value="2" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="365.02" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000015301" /> + <B value="0.42849" /> + <C value="479.07" /> + <D value="3.9541" /> + <Tmin units="K" value="365.02" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.028286" /> + <B value="5.044" /> + <C value="-1.6594" /> + <D value="-0.00043322" /> + <E value="-0.000001941" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="365.02" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0087025" /> + <B value="0.4463" /> + <C value="190.1" /> + <D value="689820" /> + <Tmin units="K" value="365.02" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013661" /> + <B value="20.324" /> + <C value="-2.8967" /> + <D value="-0.0007348" /> + <E value="-0.0000035142" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="532.23" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-34423" /> + <B value="673.5" /> + <C value="-0.34508" /> + <D value="0.000064499" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.95" /> + <B value="3051.5" /> + <C value="-41.265" /> + <Tmin units="K" value="333.15" /> + <Tmax units="K" value="490.38" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5731" /> + <B value="-0.016451" /> + <Tmin units="K" value="155.58" /> + <Tmax units="K" value="365.02" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379444" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.388162E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="324.0901" /> +<RacketParameter name="Rackett parameter" units="_" value="0.27" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0500017" /> +<SpecificGravity name="Specific gravity" units="_" value="0.75615" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2692" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.131474" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7192" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.772" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.009015" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2692" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15760" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.131474" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="3" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="3" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="822-50-4" /> +<Smiles name="SMILES" value="C1[C@](C)([H])([C@]([H])(C)(CC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="111" /> +<CompoundID name="Name" value="Cis-1,3-dimethylcyclopentane" /> +<StructureFormula name="Structure" value="-CH2CH(CH3)CH2CH(CH3)CH2-" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="551" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3633" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.277" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="364.71" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="139.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="139.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000172698" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13191" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.276" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.633E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07045" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.86E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.3585E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.9204E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="366810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7397000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.2771E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.282" /> + <B value="-0.0089936" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="55.78" /> + <Tmax units="K" value="139.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77224" /> + <B value="0.27858" /> + <C value="551" /> + <D value="0.31293" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="551" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.262" /> + <B value="-5561.3" /> + <C value="-5.5932" /> + <D value="0.0000039124" /> + <E value="2" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="551" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.964754E+07" /> + <B value="1.992198" /> + <C value="-3.906039" /> + <D value="3.442342" /> + <E value="-1.064932" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="551" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="182070" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="551" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65786" /> + <B value="-81.345" /> + <C value="11.138" /> + <D value="0.0032931" /> + <E value="-0.0000013405" /> + <Tmin units="K" value="210.93" /> + <Tmax units="K" value="363.92" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86318" /> + <B value="-831.43" /> + <C value="13.758" /> + <D value="-0.00059782" /> + <E value="1.8276E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21788" /> + <B value="-188.03" /> + <C value="-39.482" /> + <D value="-9836.4" /> + <E value="17510" /> + <Tmin units="K" value="275.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.311" /> + <B value="1000.6" /> + <C value="0.063555" /> + <D value="-2.0388E-07" /> + <E value="2" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="363.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.8359E-07" /> + <B value="0.57388" /> + <C value="271.6" /> + <D value="-5017.7" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.041732" /> + <B value="3.5995" /> + <C value="-1.581" /> + <D value="-0.00048911" /> + <E value="-0.0000016476" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="363.92" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0021721" /> + <B value="0.62882" /> + <C value="203.61" /> + <D value="446440" /> + <Tmin units="K" value="363.92" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0095794" /> + <B value="29.018" /> + <C value="-3.1051" /> + <D value="-0.000049483" /> + <E value="-0.00000529" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="551" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20969" /> + <B value="503.34" /> + <C value="0.22474" /> + <D value="-0.00062957" /> + <E value="2.7945E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.065" /> + <B value="3078.8" /> + <C value="-41.512" /> + <Tmin units="K" value="332.1" /> + <Tmax units="K" value="486.02" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0328" /> + <B value="-0.018355" /> + <Tmin units="K" value="139.45" /> + <Tmax units="K" value="363.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379444" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.213806E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="353.9908" /> +<RacketParameter name="Rackett parameter" units="_" value="0.277" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0501818" /> +<SpecificGravity name="Specific gravity" units="_" value="0.750406" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.276" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13191" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7192" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.772" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.001337" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.276" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader 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value="C1[C@@](C)([H])(C[C@]([H])(C)(C1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="112" /> +<CompoundID name="Name" value="Trans-1,3-dimethylcyclopentane" /> +<StructureFormula name="Structure" value="-CH2CH(CH3)CH2CH(CH3)CH2-" /> +<Family name="Family" value="3" /> +<CriticalTemperature name="Critical temperature" units="K" value="553" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3633" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="363.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="139.18" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="139.18" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000437759" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13264" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.253" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.644E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15660" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07045" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.86E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.336E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.1463E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="366810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7398000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85958" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.279E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.285" /> + <B value="-0.0090207" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="55.67" /> + <Tmax units="K" value="139.18" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77915" /> + <B value="0.2805" /> + <C value="553" /> + <D value="0.30466" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="553" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.714" /> + <B value="-6038.9" /> + <C value="-7.709" /> + <D value="0.0000063511" /> + <E value="2" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="553" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.568557E+07" /> + <B value="1.547069" /> + <C value="-1.429715" /> + <D value="-0.00159084" /> + <E value="0.362451" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="553" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20650" /> + <B value="1946.2" /> + <C value="-17.152" /> + <D value="0.083188" /> + <E value="-0.00011775" /> + <Tmin units="K" value="16.73" /> + <Tmax units="K" value="133.18" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="128140" /> + <B value="215.87" /> + <C value="5.2004" /> + <D value="0.02446" /> + <E value="-0.000024789" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="364.88" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86318" /> + <B value="-831.43" /> + <C value="13.758" /> + <D value="-0.00059782" /> + <E value="1.8276E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20356" /> + <B value="-167.13" /> + <C value="-48.07" /> + <D value="-1089" /> + <E value="-4751.1" /> + <Tmin units="K" value="276.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.152" /> + <B value="996.91" /> + <C value="0.036374" /> + <D value="-1.1545E-07" /> + <E value="2" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="364.88" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000007023" /> + <B value="0.52532" /> + <C value="331.02" /> + <D value="-5427.4" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.034026" /> + <B value="3.551" /> + <C value="-1.6156" /> + <D value="-0.00049883" /> + <E value="-0.0000017475" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="364.88" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0021472" /> + <B value="0.63073" /> + <C value="213.01" /> + <D value="445470" /> + <Tmin units="K" value="364.88" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010805" /> + <B value="26.324" /> + <C value="-3.0571" /> + <D value="-0.00014538" /> + <E value="-0.0000048021" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="553" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20969" /> + <B value="503.34" /> + <C value="0.22474" /> + <D value="-0.00062957" /> + <E value="2.7945E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.192" /> + <B value="3238.2" /> + <C value="-29.75" /> + <Tmin units="K" value="335.2" /> + <Tmax units="K" value="487.66" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0272" /> + <B value="-0.018371" /> + <Tmin units="K" value="139.18" /> + <Tmax units="K" value="364.88" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379444" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.240833E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="350.68" /> +<RacketParameter name="Rackett parameter" units="_" value="0.276" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0502618" /> +<SpecificGravity name="Specific gravity" units="_" value="0.753434" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.253" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13264" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7192" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.772" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.017759" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.253" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15660" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13264" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="3" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="3" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1759-58-6" /> +<Smiles name="SMILES" value="C1[C@](C)([H])(C[C@]([H])(C)(C1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="115" /> +<CompoundID name="Name" value="Isopropylcyclopentane" /> +<StructureFormula name="Structure" value="(C5H9)CH(CH3)2" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="601" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.422" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="399.58" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="161.79" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="161.79" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000981869" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14527" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.302996" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.988E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15940" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07948" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.5071E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.305E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="407080" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.041E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.77168" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.8944E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.934" /> + <B value="-0.007675" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="64.72" /> + <Tmax units="K" value="161.79" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.01997" /> + <B value="0.048466" /> + <C value="601" /> + <D value="0.10484" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="593" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="70.74905" /> + <B value="-6671.509" /> + <C value="-7.204875" /> + <D value="3.983606E-06" /> + <E value="2" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="593" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.807013E+07" /> + <B value="1.420456" /> + <C value="-3.256998" /> + <D value="3.923183" /> + <E value="-1.686337" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="593" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="208080" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="601" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77318" /> + <B value="-174.75" /> + <C value="11.36" /> + <D value="0.00375" /> + <E value="-0.0000015189" /> + <Tmin units="K" value="296.5" /> + <Tmax units="K" value="444.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="31291" /> + <B value="-392.29" /> + <C value="12.88" /> + <D value="0.0005799" /> + <E value="-2.3026E-07" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27337" /> + <B value="-340.23" /> + <C value="-54.214" /> + <D value="-3747.5" /> + <E value="-9730.3" /> + <Tmin units="K" value="296.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.637" /> + <B value="1116.2" /> + <C value="0.10394" /> + <D value="-3.9216E-07" /> + <E value="2" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="399.58" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.3283E-08" /> + <B value="0.84204" /> + <C value="92.528" /> + <D value="-7299.5" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.057129" /> + <B value="3.4704" /> + <C value="-1.5201" /> + <D value="-0.00050193" /> + <E value="-0.0000011418" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="399.58" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.10336" /> + <B value="0.072913" /> + <C value="-474.32" /> + <D value="1330800" /> + <Tmin units="K" value="399.58" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018773" /> + <B value="0.51195" /> + <C value="-2.5976" /> + <D value="-0.001413" /> + <E value="-0.0000015235" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="593" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-58984" /> + <B value="846.07" /> + <C value="-0.47718" /> + <D value="0.000096903" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.93" /> + <B value="3299.8" /> + <C value="-48.694" /> + <Tmin units="K" value="362.52" /> + <Tmax units="K" value="530" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3089" /> + <B value="-0.016084" /> + <Tmin units="K" value="161.79" /> + <Tmax units="K" value="399.58" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.431762" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.080372E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="303.1565" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et 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value="0.14527" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="78" value="4" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="3875-51-2" /> +<Smiles name="SMILES" value="C1CCCC1(C(C)C)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="116" /> +<CompoundID name="Name" value="1-methyl-1-ethylcyclopentane" /> +<StructureFormula name="Structure" value="-C(CH3)(C2H5)CH2CH2CH2CH2-" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="582" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3020000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.428" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="394.672" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="129.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="129.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.16711E-07" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.144502" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.329811" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.773E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15840" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08182" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.099E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.549E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.067E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="401000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.88921E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="10.333" /> + <B value="-0.0099857" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="51.74" /> + <Tmax units="K" value="129.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.62398" /> + <B value="0.26553" /> + <C value="582" /> + <D value="0.28568" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="582" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="70.30095" /> + <B value="-6628.265" /> + <C value="-7.112201" /> + <D value="3.497931E-06" /> + <E value="2" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="585" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.14848E+07" /> + <B value="0.288357" /> + <C value="0.487845" /> + <D value="-0.669561" /> + <E value="0.236062" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="582" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="208080" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="582" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="96111" /> + <B value="-59.039" /> + <C value="10.164" /> + <D value="0.0078449" /> + <E value="-0.0000067267" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="394.67" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80936" /> + <B value="-652.6" /> + <C value="13.464" /> + <D value="-0.00013102" /> + <E value="2.6661E-08" /> + <Tmin units="K" value="152" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.040536" /> + <B value="52.83" /> + <C value="-127.64" /> + <D value="96352" /> + <E value="-263290" /> + <Tmin units="K" value="291" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.773" /> + <B value="1099.9" /> + <C value="-0.048343" /> + <D value="1.7107E-07" /> + <E value="2" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="394.67" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.5602E-07" /> + <B value="0.57042" /> + <C value="274.82" /> + <D value="-5055.3" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0033033" /> + <B value="9.4359" /> + <C value="-1.8646" /> + <D value="-0.00027" /> + <E value="-0.0000024258" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="394.67" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0026462" /> + <B value="0.59802" /> + <C value="270.85" /> + <D value="473470" /> + <Tmin units="K" value="394.67" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012274" /> + <B value="18.884" /> + <C value="-2.9134" /> + <D value="-0.00040243" /> + <E value="-0.000003859" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="582" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-60886" /> + <B value="871.1" /> + <C value="-0.51466" /> + <D value="0.00011578" /> + <Tmin units="K" value="152" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.867" /> + <B value="3227" /> + <C value="-49.268" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="520" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.1515" /> + <B value="-0.01979" /> + <Tmin units="K" value="129.35" /> + <Tmax units="K" value="394.67" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.445576" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.858767E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.5493" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0567373" /> +<SpecificGravity name="Specific gravity" units="_" value="0.785294" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.329811" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.144502" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3937" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.396" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.014972" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.329811" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15840" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.144502" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="5" /> + <group id="80" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="16747-50-5" /> +<Smiles name="SMILES" value="C1CCCC1(C)(CC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="122" /> +<CompoundID name="Name" value="N-butylcyclopentane" /> +<StructureFormula name="Structure" value="(C5H9)CH2CH2CH2CH3" /> +<Family name="Family" value="6" /> +<CriticalTemperature name="Critical temperature" units="K" value="621" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2710000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="429.75" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165.165" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165.18" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000370087" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="126.239" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.161572" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.37188" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.634E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16390" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09092" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.157E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.683E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.217E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="453800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.131E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5037E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.8832" /> + <B value="-0.0067223" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66.07" /> + <Tmax units="K" value="165.18" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.55321" /> + <B value="0.26684" /> + <C value="621" /> + <D value="0.28873" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="597.01" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.57026" /> + <B value="-7247.203" /> + <C value="-5.051393" /> + <D value="-2.973642E-06" /> + <E value="2" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="621" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.633912E+07" /> + <B value="-0.222347" /> + <C value="2.054738" /> + <D value="-2.396364" /> + <E value="0.924309" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="597.01" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15856" /> + <B value="1577.6" /> + <C value="-1.3452" /> + <D value="-0.054207" /> + <E value="0.00024372" /> + <Tmin units="K" value="14.41" /> + <Tmax units="K" value="154.28" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="165400" /> + <B value="317.8" /> + <C value="5.7051" /> + <D value="0.0202" /> + <E value="-0.000017103" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="429.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="82154" /> + <B value="-554.7" /> + <C value="13.299" /> + <D value="0.00015408" /> + <E value="-5.7536E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32315" /> + <B value="-400.67" /> + <C value="-80.571" /> + <D value="-12802" /> + <E value="-5984.5" /> + <Tmin units="K" value="310.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.446" /> + <B value="1200.4" /> + <C value="-0.12541" /> + <D value="4.6316E-07" /> + <E value="2" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="429.75" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000029081" /> + <B value="0.33269" /> + <C value="700.46" /> + <D value="-5220.4" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.059329" /> + <B value="3.6894" /> + <C value="-1.5397" /> + <D value="-0.00046539" /> + <E value="-0.0000010217" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="429.75" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.001615" /> + <B value="0.65033" /> + <C value="212.05" /> + <D value="447790" /> + <Tmin units="K" value="429.75" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011464" /> + <B value="28.973" /> + <C value="-3.0712" /> + <D value="0.000095681" /> + <E value="-0.000003989" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="597.01" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-39198" /> + <B value="866.48" /> + <C value="-0.45949" /> + <D value="0.000092411" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.885" /> + <B value="3420.5" /> + <C value="-64.212" /> + <Tmin units="K" value="375.65" /> + <Tmax units="K" value="549.03" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.1614" /> + <B value="-0.015728" /> + <Tmin units="K" value="165.18" /> + <Tmax units="K" value="429.75" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.500385" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.576352E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="292.0157" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="184.68" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0642821" /> +<SpecificGravity name="Specific gravity" units="_" value="0.789312" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.37188" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.161572" /> +<UniquacR name="UNIQUAC r" units="_" value="6.068799" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.856" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.37188" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16390" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.161572" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="10" value="4" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="7" /> + <group id="3" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="78" value="4" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2040-95-1" /> +<Smiles name="SMILES" value="C1CCCC1(CCCC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="141" /> +<CompoundID name="Name" value="1,1-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-C(CH3)2(CH2)5-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="591.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.45" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="392.69" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="239.66" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="239.66" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="60.5841" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.144469" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2376" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.668E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15670" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.042E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.81E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.52293E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="365012" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2020870" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.80822" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.8639E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.3147" /> + <B value="-0.0043166" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="95.86" /> + <Tmax units="K" value="239.66" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.55073" /> + <B value="0.24971" /> + <C value="591.15" /> + <D value="0.27534" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="591.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.518" /> + <B value="-6942.5" /> + <C value="-8.9" /> + <D value="0.0000054941" /> + <E value="2" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="591.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.5815E+07" /> + <B value="2.7664" /> + <C value="-6.0218" /> + <D value="6.1598" /> + <E value="-2.4093" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="591.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16424" /> + <B value="1881.1" /> + <C value="-20.206" /> + <D value="0.13922" /> + <E value="-0.00034887" /> + <Tmin units="K" value="12.31" /> + <Tmax units="K" value="141.61" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108760" /> + <B value="-1.4419" /> + <C value="9.7271" /> + <D value="0.0071596" /> + <E value="-0.0000038148" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="392.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97627" /> + <B value="-847.07" /> + <C value="13.952" /> + <D value="-0.00053736" /> + <E value="1.4024E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2363" /> + <B value="-268.25" /> + <C value="-48.059" /> + <D value="-9529.6" /> + <E value="18562" /> + <Tmin units="K" value="295.58" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.7034" /> + <B value="1042.4" /> + <C value="-0.53177" /> + <D value="8.3765E-07" /> + <E value="2" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="392.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.8141E-07" /> + <B value="0.4995" /> + <C value="371.04" /> + <D value="124.2" /> + <Tmin units="K" value="392.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0057011" /> + <B value="-80.549" /> + <C value="-0.98212" /> + <D value="-0.0030094" /> + <E value="4.8733E-07" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="392.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.01079" /> + <B value="0.39433" /> + <C value="-74.36" /> + <D value="805370" /> + <Tmin units="K" value="392.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.080643" /> + <B value="-31.636" /> + <C value="-1.6941" /> + <D value="-0.0017816" /> + <E value="8.0067E-07" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="591.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-48680" /> + <B value="799.8" /> + <C value="-0.38203" /> + <D value="0.000059621" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.484" /> + <B value="3005.4" /> + <C value="-57.186" /> + <Tmin units="K" value="355.67" /> + <Tmax units="K" value="517.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4746" /> + <B value="-0.012099" /> + <Tmin units="K" value="239.66" /> + <Tmax units="K" value="392.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.912149E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="341.7583" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.18749" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0567527" /> +<SpecificGravity name="Specific gravity" units="_" value="0.785287" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2376" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.144469" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3937" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.396" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.007389" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.07093" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2376" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15670" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.144469" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="5" /> + <group id="80" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="590-66-9" /> +<Smiles name="SMILES" value="C1CCCCC1(C)(C)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="142" /> +<CompoundID name="Name" value="Cis-1,2-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH(CH3)(CH2)4-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="606.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="402.94" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="223.16" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="223.16" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.41394" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141645" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2363" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.759E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16250" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.72172E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.12124E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="374510" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1645150" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.76657" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.87084E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.6128" /> + <B value="-0.0047681" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="89.26" /> + <Tmax units="K" value="223.16" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.52003" /> + <B value="0.24148" /> + <C value="606.15" /> + <D value="0.2655" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="606.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.675" /> + <B value="-7110.6" /> + <C value="-8.5422" /> + <D value="0.0000045741" /> + <E value="2" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="606.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6247E+07" /> + <B value="1.824" /> + <C value="-3.744" /> + <D value="3.9502" /> + <E value="-1.5633" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="606.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13300" /> + <B value="1529.1" /> + <C value="-10.715" /> + <D value="0.053025" /> + <E value="-0.000098378" /> + <Tmin units="K" value="11.92" /> + <Tmax units="K" value="167.87" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="111710" /> + <B value="52.625" /> + <C value="9.3729" /> + <D value="0.0077553" /> + <E value="-0.0000040932" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="402.94" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="99210" /> + <B value="-835.35" /> + <C value="13.925" /> + <D value="-0.00054754" /> + <E value="1.5043E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23913" /> + <B value="-321.51" /> + <C value="-44.828" /> + <D value="7459.3" /> + <E value="-24725" /> + <Tmin units="K" value="303.08" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.312" /> + <B value="1465.3" /> + <C value="0.097955" /> + <D value="-4.4792E-07" /> + <E value="2" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="484.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.4568E-07" /> + <B value="0.48702" /> + <C value="397.94" /> + <D value="11.816" /> + <Tmin units="K" value="402.94" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.013234" /> + <B value="-31.366" /> + <C value="-1.3892" /> + <D value="-0.0016087" /> + <E value="-0.0000006162" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="402.94" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.015824" /> + <B value="0.34516" /> + <C value="-25.388" /> + <D value="892770" /> + <Tmin units="K" value="402.94" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.11015" /> + <B value="-24.856" /> + <C value="-1.5182" /> + <D value="-0.0015899" /> + <E value="8.5396E-07" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="606.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-45273" /> + <B value="798.91" /> + <C value="-0.39513" /> + <D value="0.000066999" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.431" /> + <B value="3014.3" /> + <C value="-64.403" /> + <Tmin units="K" value="364.26" /> + <Tmax units="K" value="525.52" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9831" /> + <B value="-0.012867" /> + <Tmin units="K" value="223.16" /> + <Tmax units="K" value="484.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.994164E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="345.7631" /> +<RacketParameter name="Rackett parameter" units="_" value="0.268" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.52986" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0559709" /> +<SpecificGravity name="Specific gravity" units="_" value="0.800519" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2363" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141645" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.014432" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.61866" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2363" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16250" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141645" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2207-01-4" /> +<Smiles name="SMILES" value="C1[C@@](C)([H])([C@]([H])(C)(CCC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="143" /> +<CompoundID name="Name" value="Trans-1,2-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH(CH3)(CH2)4-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="596.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="396.58" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="184.99" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="184.99" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0803872" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.145347" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2416" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.883E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15780" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.79996E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.44761E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="370912" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.04223E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.81029" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.86436E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.6758" /> + <B value="-0.0058139" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="74" /> + <Tmax units="K" value="184.99" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54418" /> + <B value="0.25029" /> + <C value="596.15" /> + <D value="0.26582" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="574.51" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="78.951" /> + <B value="-6905.8" /> + <C value="-8.4915" /> + <D value="0.0000050406" /> + <E value="2" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="596.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3964E+07" /> + <B value="1.6946" /> + <C value="-3.2086" /> + <D value="3.1663" /> + <E value="-1.1947" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="574.51" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13403" /> + <B value="1490.6" /> + <C value="-9.8224" /> + <D value="0.046599" /> + <E value="-0.000082592" /> + <Tmin units="K" value="11.99" /> + <Tmax units="K" value="172.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="107760" /> + <B value="95.278" /> + <C value="8.9456" /> + <D value="0.0091345" /> + <E value="-0.000005166" /> + <Tmin units="K" value="183.68" /> + <Tmax units="K" value="396.58" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97739" /> + <B value="-799.79" /> + <C value="13.856" /> + <D value="-0.00049041" /> + <E value="1.3436E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23992" /> + <B value="-317.9" /> + <C value="-41.61" /> + <D value="-1205.2" /> + <E value="1133.9" /> + <Tmin units="K" value="298.08" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.8695" /> + <B value="1124.4" /> + <C value="-0.19468" /> + <D value="4.6083E-07" /> + <E value="2" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="396.58" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000004616" /> + <B value="0.56409" /> + <C value="251.76" /> + <D value="9969.9" /> + <Tmin units="K" value="396.58" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.096966" /> + <B value="-4.6856" /> + <C value="-1.2678" /> + <D value="-0.00075424" /> + <E value="-4.7962E-07" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="596.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.014659" /> + <B value="0.3596" /> + <C value="28.311" /> + <D value="846250" /> + <Tmin units="K" value="396.58" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013995" /> + <B value="21.416" /> + <C value="-2.9689" /> + <D value="-0.00029298" /> + <E value="-0.0000033433" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="574.51" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-46666" /> + <B value="819.31" /> + <C value="-0.42362" /> + <D value="0.000077591" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.538" /> + <B value="3061.4" /> + <C value="-56.887" /> + <Tmin units="K" value="358.11" /> + <Tmax units="K" value="531.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4752" /> + <B value="-0.015117" /> + <Tmin units="K" value="184.99" /> + <Tmax units="K" value="396.58" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.840729E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="363.458" /> +<RacketParameter name="Rackett parameter" units="_" value="0.273" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.24932" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0569831" /> +<SpecificGravity name="Specific gravity" units="_" value="0.780271" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2416" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.145347" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.00729" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.23737" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2416" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15780" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.145347" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="6876-23-9" /> +<Smiles name="SMILES" value="C1[C@](C)([H])([C@]([H])(C)(CCC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="144" /> +<CompoundID name="Name" value="Cis-1,3-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH2CH(CH3)(CH2)3-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="591.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.45" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="393.24" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="197.61" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="197.58" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.562747" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.147281" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2414" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.972E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15640" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.84765E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.98319E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="370451" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.08211E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91108" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.85972E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.4975" /> + <B value="-0.0053365" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.03" /> + <Tmax units="K" value="197.58" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.56146" /> + <B value="0.25431" /> + <C value="591.15" /> + <D value="0.28196" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="591.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="80.304" /> + <B value="-6952.9" /> + <C value="-8.6838" /> + <D value="0.000005071" /> + <E value="2" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="591.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.8345E+07" /> + <B value="2.0984" /> + <C value="-4.3187" /> + <D value="4.4054" /> + <E value="-1.7047" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="591.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12749" /> + <B value="1536.3" /> + <C value="-10.653" /> + <D value="0.050633" /> + <E value="-0.000085289" /> + <Tmin units="K" value="11.75" /> + <Tmax units="K" value="182.14" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="91638" /> + <B value="67.51" /> + <C value="9.6813" /> + <D value="0.0069535" /> + <E value="-0.0000034278" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="393.24" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100690" /> + <B value="-836.69" /> + <C value="13.908" /> + <D value="-0.00051206" /> + <E value="1.3582E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24082" /> + <B value="-317.36" /> + <C value="-39.085" /> + <D value="-11376" /> + <E value="30465" /> + <Tmin units="K" value="295.58" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-19.068" /> + <B value="1358.3" /> + <C value="1.3526" /> + <D value="-0.0000038202" /> + <E value="2" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="393.24" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000012434" /> + <B value="0.44274" /> + <C value="472.75" /> + <D value="75.213" /> + <Tmin units="K" value="393.24" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.04198" /> + <B value="-3.8682" /> + <C value="-1.5284" /> + <D value="-0.00074068" /> + <E value="-0.0000011056" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="393.24" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.015195" /> + <B value="0.35206" /> + <C value="-46.167" /> + <D value="870770" /> + <Tmin units="K" value="393.24" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081816" /> + <B value="58.739" /> + <C value="-3.5009" /> + <D value="0.0012572" /> + <E value="-0.0000062077" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="591.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-42404" /> + <B value="786.83" /> + <C value="-0.37657" /> + <D value="0.000059811" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.487" /> + <B value="2985.3" /> + <C value="-60.096" /> + <Tmin units="K" value="356.47" /> + <Tmax units="K" value="529.01" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.696" /> + <B value="-0.014492" /> + <Tmin units="K" value="197.58" /> + <Tmax units="K" value="393.24" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.912149E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="341.7583" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0570895" /> +<SpecificGravity name="Specific gravity" units="_" value="0.770374" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2414" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.147281" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.010622" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2414" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15640" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.147281" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="638-04-0" /> +<Smiles name="SMILES" value="C1[C@@](C)([H])(C[C@]([H])(C)(CC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="145" /> +<CompoundID name="Name" value="Trans-1,3-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH2CH(CH3)(CH2)3-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="598.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="397.61" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="183.07" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="183.05" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0422148" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.143768" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2356" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.982E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16040" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.76565E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.63171E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="376225" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9865870" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.80546" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.86695E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8511" /> + <B value="-0.0059845" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="73.22" /> + <Tmax units="K" value="183.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.51304" /> + <B value="0.23992" /> + <C value="598.15" /> + <D value="0.27441" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="576.16" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="80.341" /> + <B value="-7070.2" /> + <C value="-8.6503" /> + <D value="0.0000047054" /> + <E value="2" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="598" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.9382E+07" /> + <B value="2.1184" /> + <C value="-4.4766" /> + <D value="4.6776" /> + <E value="-1.8318" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="598" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-2368.7" /> + <B value="925.58" /> + <C value="0.83506" /> + <D value="-0.035655" /> + <E value="0.00013914" /> + <Tmin units="K" value="26.36" /> + <Tmax units="K" value="171.93" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121960" /> + <B value="76.643" /> + <C value="8.8176" /> + <D value="0.0095602" /> + <E value="-0.0000057205" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="397.61" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101700" /> + <B value="-844.25" /> + <C value="13.931" /> + <D value="-0.00056374" /> + <E value="1.5762E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24033" /> + <B value="-319.57" /> + <C value="-41.842" /> + <D value="-2180.6" /> + <E value="3918.4" /> + <Tmin units="K" value="299" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.854" /> + <B value="1074.4" /> + <C value="-0.03203" /> + <D value="4.561E-08" /> + <E value="2" /> + <Tmin units="K" value="183.07" /> + <Tmax units="K" value="478.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000023976" /> + <B value="0.3653" /> + <C value="664.66" /> + <D value="3836.7" /> + <Tmin units="K" value="397.61" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.046977" /> + <B value="2.8897" /> + <C value="-1.5646" /> + <D value="-0.00046419" /> + <E value="-0.0000013304" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="397.61" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.016485" /> + <B value="0.34326" /> + <C value="5.6687" /> + <D value="894520" /> + <Tmin units="K" value="397.61" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081604" /> + <B value="50.552" /> + <C value="-3.3636" /> + <D value="0.0009936" /> + <E value="-0.0000060087" /> + <Tmin units="K" value="183.05" /> + <Tmax units="K" value="598" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-40884" /> + <B value="783.56" /> + <C value="-0.38232" /> + <D value="0.000063738" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.425" /> + <B value="2962.4" /> + <C value="-64.71" /> + <Tmin units="K" value="360.62" /> + <Tmax units="K" value="532.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.0122" /> + <B value="-0.010989" /> + <Tmin units="K" value="183.07" /> + <Tmax units="K" value="478.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.87092E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="359.8914" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0565457" /> +<SpecificGravity name="Specific gravity" units="_" value="0.790566" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2356" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.143768" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.014903" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2356" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16040" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.143768" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2207-03-6" /> +<Smiles name="SMILES" value="C1[C@](C)([H])(C[C@]([H])(C)(CC1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="146" /> +<CompoundID name="Name" value="Cis-1,4-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH2CH2CH(CH3)(CH2)2-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="598.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2938430" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="397.48" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="185.744" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="185.72" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0704204" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.144106" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2348" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.905E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15980" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.76648E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.79489E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="370451" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9307730" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.76732" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.86704E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.7979" /> + <B value="-0.0058522" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="74.29" /> + <Tmax units="K" value="185.72" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53336" /> + <B value="0.24533" /> + <C value="598.15" /> + <D value="0.2771" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="576.44" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="79.163" /> + <B value="-7004.6" /> + <C value="-8.4779" /> + <D value="0.0000046053" /> + <E value="2" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="598.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.1514E+07" /> + <B value="2.3724" /> + <C value="-5.2021" /> + <D value="5.4751" /> + <E value="-2.1521" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="576.44" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15617" /> + <B value="1688.8" /> + <C value="-13.402" /> + <D value="0.071342" /> + <E value="-0.00014259" /> + <Tmin units="K" value="19.17" /> + <Tmax units="K" value="173.61" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="110770" /> + <B value="140.07" /> + <C value="8.7617" /> + <D value="0.0091373" /> + <E value="-0.0000048302" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="397.47" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101700" /> + <B value="-844.25" /> + <C value="13.931" /> + <D value="-0.00056374" /> + <E value="1.5762E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23973" /> + <B value="-318.64" /> + <C value="-42.246" /> + <D value="-26.054" /> + <E value="-2319.1" /> + <Tmin units="K" value="299.08" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-20.704" /> + <B value="1391.4" /> + <C value="1.6378" /> + <D value="-0.0000047953" /> + <E value="2" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="397.47" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000024207" /> + <B value="0.36412" /> + <C value="666.44" /> + <D value="4231" /> + <Tmin units="K" value="397.47" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.063527" /> + <B value="3.3026" /> + <C value="-1.4941" /> + <D value="-0.0004362" /> + <E value="-0.0000011663" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="397.47" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.016747" /> + <B value="0.34072" /> + <C value="-1.7965" /> + <D value="898230" /> + <Tmin units="K" value="397.47" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.013074" /> + <B value="24.299" /> + <C value="-3.0007" /> + <D value="-0.00018331" /> + <E value="-0.0000036266" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="576.44" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-40884" /> + <B value="783.56" /> + <C value="-0.38232" /> + <D value="0.000063738" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.447" /> + <B value="2982.9" /> + <C value="-63.108" /> + <Tmin units="K" value="359.37" /> + <Tmax units="K" value="533.03" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4904" /> + <B value="-0.015056" /> + <Tmin units="K" value="185.72" /> + <Tmax units="K" value="397.47" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.87092E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="359.8914" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.50855" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0569489" /> +<SpecificGravity name="Specific gravity" units="_" value="0.787298" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2348" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.144106" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.007723" /> +<MatthiasCopemanC3 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name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="624-29-3" /> +<Smiles name="SMILES" value="C1[C@@](C)([H])(CC[C@]([H])(C)(C1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="147" /> +<CompoundID name="Name" value="Trans-1,4-dimethylcyclohexane" /> +<StructureFormula name="Structure" value="-CH(CH3)CH2CH2CH(CH3)(CH2)2-" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="590.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2940000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.45" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="392.51" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="236.21" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="236.21" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="44.9802" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.147921" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2429" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.907E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08068" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.021E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.84598E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.17147E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="364803" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.2332E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.732" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.86026E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.1298" /> + <B value="-0.0043046" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="94.48" /> + <Tmax units="K" value="236.21" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.064652" /> + <B value="0.087885" /> + <C value="590.15" /> + <D value="0.13093" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="587.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.56244" /> + <B value="-7078.051" /> + <C value="-9.547047" /> + <D value="6.602527E-06" /> + <E value="2" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="587.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5648E+07" /> + <B value="0.9536" /> + <C value="-1.3747" /> + <D value="1.3927" /> + <E value="-0.55606" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="587.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="27978" /> + <B value="-360.95" /> + <C value="18.399" /> + <D value="-0.12928" /> + <E value="0.00030483" /> + <Tmin units="K" value="42.39" /> + <Tmax units="K" value="220.61" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119770" /> + <B value="186.95" /> + <C value="7.9604" /> + <D value="0.011554" /> + <E value="-0.0000069633" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="392.51" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97979" /> + <B value="-830.68" /> + <C value="13.935" /> + <D value="-0.00055238" /> + <E value="1.5056E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24172" /> + <B value="-316.33" /> + <C value="-39.161" /> + <D value="-2542.7" /> + <E value="4823.9" /> + <Tmin units="K" value="293.85" /> + <Tmax units="K" value="1885.08" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.7946" /> + <B value="1113.8" /> + <C value="-0.41314" /> + <D value="9.8767E-07" /> + <E value="2" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="393.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.6365E-07" /> + <B value="0.52158" /> + <C value="345.67" /> + <D value="-1560.6" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0015458" /> + <B value="-71.843" /> + <C value="-1.1073" /> + <D value="-0.0027831" /> + <E value="1.5512E-07" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="392.51" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.012496" /> + <B value="0.37939" /> + <C value="-0.8405" /> + <D value="811480" /> + <Tmin units="K" value="392.51" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.087781" /> + <B value="-24.069" /> + <C value="-1.6989" /> + <D value="-0.0016706" /> + <E value="8.2848E-07" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="587.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-49692" /> + <B value="818.1" /> + <C value="-0.41274" /> + <D value="0.000071848" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.823" /> + <B value="3222.8" /> + <C value="-45.899" /> + <Tmin units="K" value="355" /> + <Tmax units="K" value="530" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6989" /> + <B value="-0.011979" /> + <Tmin units="K" value="236.21" /> + <Tmax units="K" value="393.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438832" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.850979E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="350.4008" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.9739" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0567868" /> +<SpecificGravity name="Specific gravity" units="_" value="0.766148" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2429" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.147921" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3936" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.021283" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.8685" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2429" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15490" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.147921" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="3" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="78" value="4" /> + <group id="79" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2207-04-7" /> +<Smiles name="SMILES" value="C1[C@](C)([H])(CC[C@]([H])(C)(C1))" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="62" /> +<CompoundID name="Name" value="Tert-butylcyclohexane" /> +<StructureFormula name="Structure" value="C6H11C(CH3)3" /> +<Family name="Family" value="7" /> +<CriticalTemperature name="Critical temperature" units="K" value="652" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2660000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.51" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="444.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="231.98" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="231.98" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.2" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="140.266" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1734" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.299134" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.413E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16040" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1023" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.368E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.169E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5.695E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="445700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.12E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.091E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="7.857" /> + <B value="-0.004234" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="92.79" /> + <Tmax units="K" value="231.98" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.52388" /> + <B value="0.26705" /> + <C value="652" /> + <D value="0.32913" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="629.89" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="123.1664" /> + <B value="-9675.557" /> + <C value="-15.08186" /> + <D value="0.0000105041" /> + <E value="2" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="652" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.9454E+07" /> + <B value="0.40915" /> + <C value="1.6494" /> + <D value="-3.4494" /> + <E value="1.9573" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="629.89" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7696.3" /> + <B value="1009" /> + <C value="-1.0555" /> + <D value="0.0022168" /> + <E value="-0.0000028006" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="231.98" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="40996" /> + <B value="-122.74" /> + <C value="11.846" /> + <D value="0.0032488" /> + <E value="-0.0000015611" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="444.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95339" /> + <B value="-601.24" /> + <C value="13.623" /> + <D value="-0.000018521" /> + <E value="-1.574E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.29828" /> + <B value="-390.95" /> + <C value="-86.65" /> + <D value="-19290" /> + <E value="30745" /> + <Tmin units="K" value="326" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.549" /> + <B value="1445.9" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="444.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.6046E-08" /> + <B value="0.87493" /> + <C value="72.873" /> + <D value="-5600.2" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.054405" /> + <B value="-203.55" /> + <C value="-0.50495" /> + <D value="-0.0065818" /> + <E value="0.0000029095" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="444.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.077607" /> + <B value="0.14004" /> + <C value="-91.94" /> + <D value="1372500" /> + <Tmin units="K" value="444.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.089059" /> + <B value="-24.697" /> + <C value="-1.6764" /> + <D value="-0.0015612" /> + <E value="7.2073E-07" /> + <Tmin units="K" value="231.98" /> + <Tmax units="K" value="629.89" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-78018" /> + <B value="1134.2" /> + <C value="-0.67392" /> + <D value="0.00015048" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.565" /> + <B value="3373.6" /> + <C value="-71.505" /> + <Tmin units="K" value="392.72" /> + <Tmax units="K" value="585.68" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.57156" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.868773E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="289.5641" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="205.2" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.069791" /> +<SpecificGravity name="Specific gravity" units="_" value="0.81854" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.299134" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1734" /> +<UniquacR name="UNIQUAC r" units="_" value="6.7417" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.472" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.000764" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.299134" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16040" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1734" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="4" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="5" /> + <group id="3" value="1" /> + <group id="4" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="78" value="5" /> + <group id="79" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="3178-22-1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="511" /> +<CompoundID name="Name" value="O-ethyltoluene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="651.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3040000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="438.33" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="192.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="192.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00376669" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.192" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.136967" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2941" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.084E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18090" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08089" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.019E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1213360" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.31055E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="399350" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9962100" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96524" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.94607E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.148" /> + <B value="-0.0059039" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76.94" /> + <Tmax units="K" value="192.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.37928" /> + <B value="0.20513" /> + <C value="651.15" /> + <D value="0.23356" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="646.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="96.1971" /> + <B value="-8650.261" /> + <C value="-10.86209" /> + <D value="5.918239E-06" /> + <E value="2" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="650" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.227273E+07" /> + <B value="1.968046" /> + <C value="-3.535916" /> + <D value="3.107317" /> + <E value="-1.061436" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="650" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="188730" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="651.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-102370" /> + <B value="-26.419" /> + <C value="12.162" /> + <D value="0.0026059" /> + <E value="-0.000002126" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="438.33" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85432" /> + <B value="-569.61" /> + <C value="13.054" /> + <D value="0.000095945" /> + <E value="-4.3717E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28121" /> + <B value="-390.33" /> + <C value="-73.261" /> + <D value="-55800" /> + <E value="123430" /> + <Tmin units="K" value="325" /> + <Tmax units="K" value="1953" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.303" /> + <B value="1378.1" /> + <C value="-0.24629" /> + <D value="5.1436E-07" /> + <E value="2" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="613.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.4089E-07" /> + <B value="0.56719" /> + <C value="270.1" /> + <D value="-4560.2" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.059289" /> + <B value="4.2071" /> + <C value="-1.4739" /> + <D value="-0.00039236" /> + <E value="-0.0000010623" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="438.33" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000092842" /> + <B value="1.0422" /> + <C value="544.16" /> + <D value="63099" /> + <Tmin units="K" value="438.33" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0095325" /> + <B value="42.422" /> + <C value="-3.1128" /> + <D value="0.0004594" /> + <E value="-0.0000045591" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="650" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="1934.6" /> + <B value="607.55" /> + <C value="-0.29066" /> + <D value="0.000046885" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.073" /> + <B value="3576.5" /> + <C value="-63.713" /> + <Tmin units="K" value="394.26" /> + <Tmax units="K" value="577.74" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7738" /> + <B value="-0.013269" /> + <Tmin units="K" value="192.35" /> + <Tmax units="K" value="613.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.440073" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.253199E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="333.0414" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0565227" /> +<SpecificGravity name="Specific gravity" units="_" value="0.885597" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2941" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.136967" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3322" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.076" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.047885" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2941" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18090" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.136967" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="611-14-3" /> +<Smiles name="SMILES" value="c1(CC)c(C)cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="512" /> +<CompoundID name="Name" value="M-ethyltoluene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="637.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2840000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.49" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="434.48" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="177.61" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="177.61" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000664959" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.192" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.139685" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.3232" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.265E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08089" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.019E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1920000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.2643E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="404280" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7610000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.98305" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.94377E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.088" /> + <B value="-0.0063302" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="71.04" /> + <Tmax units="K" value="177.61" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61007" /> + <B value="0.26045" /> + <C value="637.15" /> + <D value="0.2946" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="612.96" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.906" /> + <B value="-6895.5" /> + <C value="-5.4176" /> + <D value="0.00000211" /> + <E value="2" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="637.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.562712E+07" /> + <B value="1.251642" /> + <C value="-2.311984" /> + <D value="2.123485" /> + <E value="-0.635116" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="612.96" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="188730" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="637.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="136340" /> + <B value="-1484.6" /> + <C value="20.724" /> + <D value="-0.020829" /> + <E value="0.000018949" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="434.48" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77831" /> + <B value="-586.35" /> + <C value="13.16" /> + <D value="0.0000010287" /> + <E value="-1.3417E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30122" /> + <B value="-402.05" /> + <C value="-67.704" /> + <D value="-53853" /> + <E value="119410" /> + <Tmin units="K" value="318.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.732" /> + <B value="1285.7" /> + <C value="-0.12931" /> + <D value="2.7444E-07" /> + <E value="2" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="434.48" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.7246E-07" /> + <B value="0.55389" /> + <C value="274.11" /> + <D value="-5848.6" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.048117" /> + <B value="4.2831" /> + <C value="-1.5331" /> + <D value="-0.00039971" /> + <E value="-0.0000012216" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="434.48" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000091259" /> + <B value="1.0513" /> + <C value="653.39" /> + <D value="40428" /> + <Tmin units="K" value="434.48" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.008518" /> + <B value="41.345" /> + <C value="-3.1089" /> + <D value="0.00042327" /> + <E value="-0.0000050765" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="612.96" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-22026" /> + <B value="689.66" /> + <C value="-0.38171" /> + <D value="0.000078428" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.638772" /> + <B value="-1100" /> + <C value="-6.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.48" /> + <B value="3836.8" /> + <C value="-48.994" /> + <Tmin units="K" value="383.15" /> + <Tmax units="K" value="564.59" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.9923" /> + <B value="-0.016106" /> + <Tmin units="K" value="177.61" /> + <Tmax units="K" value="434.48" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.440073" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.618039E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="299.61" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0566058" /> +<SpecificGravity name="Specific gravity" units="_" value="0.869111" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3232" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.139685" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3322" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.076" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.036093" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3232" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17630" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.139685" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="620-14-4" /> +<Smiles name="SMILES" value="c1(CC)cc(C)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="513" /> +<CompoundID name="Name" value="P-ethyltoluene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="640.2" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3230000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.44" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="435.13" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="210.83" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="210.83" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0782406" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1396" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.364" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.189E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17710" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08089" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.019E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3260000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.268E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="398900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.336E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.26912" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.94268E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8403" /> + <B value="-0.0052743" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="84.33" /> + <Tmax units="K" value="210.83" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60155" /> + <B value="0.25704" /> + <C value="640.2" /> + <D value="0.31664" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="617.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="21.19382" /> + <B value="-5103.792" /> + <C value="0.409026" /> + <D value="-2.319216E-06" /> + <E value="2" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="640.23" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.1677E+07" /> + <B value="1.0708" /> + <C value="-1.1055" /> + <D value="0.62044" /> + <E value="-0.16372" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="617.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="188730" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="640.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="30748" /> + <B value="-85.511" /> + <C value="11.539" /> + <D value="0.0037389" /> + <E value="-0.0000030029" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="435.16" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75636" /> + <B value="-568.13" /> + <C value="13.103" /> + <D value="0.000082441" /> + <E value="-4.4902E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25573" /> + <B value="-344.8" /> + <C value="-83.9" /> + <D value="-25209" /> + <E value="34327" /> + <Tmin units="K" value="320" /> + <Tmax units="K" value="1920" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-23.973" /> + <B value="1681.2" /> + <C value="1.9315" /> + <D value="6.328E-08" /> + <E value="2" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="435.16" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7075E-07" /> + <B value="0.5347" /> + <C value="318.96" /> + <D value="-7211.9" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.065655" /> + <B value="1.2156" /> + <C value="-1.4285" /> + <D value="-0.00047761" /> + <E value="-9.6417E-07" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="435.16" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000095782" /> + <B value="1.0471" /> + <C value="660.61" /> + <D value="40132" /> + <Tmin units="K" value="435.16" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0089903" /> + <B value="31.501" /> + <C value="-3.0152" /> + <D value="0.00008036" /> + <E value="-0.0000045289" /> + <Tmin units="K" value="210.83" /> + <Tmax units="K" value="617.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="42379" /> + <B value="144.55" /> + <C value="1.1308" /> + <D value="-0.0016046" /> + <E value="6.4994E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.064" /> + <B value="3570" /> + <C value="-60.902" /> + <Tmin units="K" value="385.57" /> + <Tmax units="K" value="573.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.0788" /> + <B value="-0.01068" /> + <Tmin units="K" value="220" /> + <Tmax units="K" value="435.16" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.440073" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.179642E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="322.9297" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.68733" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0574321" /> +<SpecificGravity name="Specific gravity" units="_" value="0.866093" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.364" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1396" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3322" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.076" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.036093" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.75305" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.364" /> 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name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="622-96-8" /> +<Smiles name="SMILES" value="c1(CC)ccc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="514" /> +<CompoundID name="Name" value="1,2,3-trimethylbenzene" /> +<StructureFormula name="Structure" value="(C6H3)(CH3)3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="664.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3454000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.435" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="449.23" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="247.79" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="247.79" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.70834" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13322" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.367" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.127E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18480" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08181" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.026E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9568810" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.244E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8170000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1114" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.93394E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.7697" /> + <B value="-0.0043665" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="99.12" /> + <Tmax units="K" value="247.79" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.47081" /> + <B value="0.22935" /> + <C value="664.5" /> + <D value="0.22914" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="664.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="103.4032" /> + <B value="-9139.734" /> + <C value="-11.94112" /> + <D value="6.875135E-06" /> + <E value="2" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="664.5" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.897E+07" /> + <B value="0.31296" /> + <C value="0.11034" /> + <D value="-0.18707" /> + <E value="0.12203" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="642.57" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="165120" /> + <B value="-5147.2" /> + <C value="80.052" /> + <D value="-0.45918" /> + <E value="0.00093095" /> + <Tmin units="K" value="59.99" /> + <Tmax units="K" value="230.27" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="158190" /> + <B value="-110.87" /> + <C value="9.7005" /> + <D value="0.0066246" /> + <E value="-0.000003875" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97344" /> + <B value="-642.53" /> + <C value="13.123" /> + <D value="0.000061931" /> + <E value="-4.6438E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26373" /> + <B value="-348.47" /> + <C value="-92.015" /> + <D value="-13079" /> + <E value="-14420" /> + <Tmin units="K" value="332.23" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.622" /> + <B value="1547.6" /> + <C value="0.25604" /> + <D value="-4.4218E-07" /> + <E value="2" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="449.27" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.8569E-07" /> + <B value="0.49843" /> + <C value="362.98" /> + <D value="-102.15" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.066267" /> + <B value="303.46" /> + <C value="-5.2163" /> + <D value="0.0092731" /> + <E value="-0.000014825" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="603.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000093303" /> + <B value="1.0419" /> + <C value="539.24" /> + <D value="56545" /> + <Tmin units="K" value="449.27" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0045939" /> + <B value="547.15" /> + <C value="-7.5443" /> + <D value="0.012641" /> + <E value="-0.000016044" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="642.57" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="33607" /> + <B value="259.01" /> + <C value="0.84683" /> + <D value="-0.0013521" /> + <E value="5.7553E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.569" /> + <B value="4045.6" /> + <C value="-46.375" /> + <Tmin units="K" value="399.82" /> + <Tmax units="K" value="595" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.023" /> + <B value="-0.01311" /> + <Tmin units="K" value="247.79" /> + <Tmax units="K" value="449.27" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.445517" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.895957E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="373.9802" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.66379" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0557463" /> +<SpecificGravity name="Specific gravity" units="_" value="0.899219" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.367" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13322" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3928" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.104" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.014458" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.1405" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.367" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18480" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13322" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="1" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="526-73-8" /> +<Smiles name="SMILES" value="c1(C)c(C)c(C)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="515" /> +<CompoundID name="Name" value="1,2,4-trimethylbenzene" /> +<StructureFormula name="Structure" value="(C6H3)(CH3)3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="649.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3232000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.435" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="442.49" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="229.38" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="229.33" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.69347" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.136" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.377" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.199E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18090" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08181" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.026E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.392E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.17E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="395870" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.319E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1182" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.93067E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.7544" /> + <B value="-0.0047176" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="91.73" /> + <Tmax units="K" value="229.38" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61782" /> + <B value="0.26243" /> + <C value="649.1" /> + <D value="0.28053" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="627.01" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="60.23044" /> + <B value="-7113.208" /> + <C value="-5.408973" /> + <D value="1.637451E-06" /> + <E value="2" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="649.17" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6212E+07" /> + <B value="0.612793" /> + <C value="0.157992" /> + <D value="-1.024462" /> + <E value="0.66352" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="627.01" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11144" /> + <B value="1377.6" /> + <C value="-5.4631" /> + <D value="0.013913" /> + <E value="-0.000011765" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="229.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="159260" /> + <B value="100.48" /> + <C value="7.176" /> + <D value="0.015511" /> + <E value="-0.000013842" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="377.59" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86220" /> + <B value="-588.22" /> + <C value="13.049" /> + <D value="0.00013217" /> + <E value="-6.3042E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21967" /> + <B value="-308.5" /> + <C value="-93.453" /> + <D value="-7582" /> + <E value="-20640" /> + <Tmin units="K" value="324.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-22.655" /> + <B value="1676.9" /> + <C value="1.8204" /> + <D value="-0.0000040799" /> + <E value="2" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="442.53" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.0311E-07" /> + <B value="0.47728" /> + <C value="388.95" /> + <D value="-1321.5" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.097311" /> + <B value="-7.9329" /> + <C value="-1.1933" /> + <D value="-0.00075728" /> + <E value="-4.2291E-07" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="442.53" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000071734" /> + <B value="1.0715" /> + <C value="503.12" /> + <D value="48355" /> + <Tmin units="K" value="442.53" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011514" /> + <B value="38.782" /> + <C value="-3.0516" /> + <D value="0.00024183" /> + <E value="-0.0000039588" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="627.01" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="44225" /> + <B value="166.9" /> + <C value="1.0006" /> + <D value="-0.0014029" /> + <E value="5.5599E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.638772" /> + <B value="-1100" /> + <C value="-6.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.398" /> + <B value="3864.8" /> + <C value="-51.014" /> + <Tmin units="K" value="392.48" /> + <Tmax units="K" value="583.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0344" /> + <B value="-0.013005" /> + <Tmin units="K" value="229.33" /> + <Tmax units="K" value="442.53" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.445517" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.25304E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="313.9704" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.5894" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0565352" /> +<SpecificGravity name="Specific gravity" units="_" value="0.880542" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.377" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.136" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3928" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.104" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.010675" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.98594" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.377" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18090" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.136" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="1" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="95-63-6" /> +<Smiles name="SMILES" value="c1(C)c(C)cc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="516" /> +<CompoundID name="Name" value="Mesitylene" /> +<StructureFormula name="Structure" value="(C6H3)(CH3)3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="637.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3127000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.43" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="437.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="228.46" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="228.42" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.742135" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="120.194" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14299" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.399" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.375E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17940" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08183" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.026E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.605E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.181E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="385410" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9514000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.05218" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.92904E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.6603" /> + <B value="-0.004682" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="91.37" /> + <Tmax units="K" value="228.46" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59019" /> + <B value="0.25742" /> + <C value="637.3" /> + <D value="0.27724" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="637.3" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="118.5616" /> + <B value="-9560.276" /> + <C value="-14.30644" /> + <D value="9.375247E-06" /> + <E value="2" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="637.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.9292E+07" /> + <B value="1.0706" /> + <C value="-1.5094" /> + <D value="1.269" /> + <E value="-0.42864" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="637.3" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5866.5" /> + <B value="1641.6" /> + <C value="-10.768" /> + <D value="0.042606" /> + <E value="-0.000061561" /> + <Tmin units="K" value="40" /> + <Tmax units="K" value="228.42" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152130" /> + <B value="279.49" /> + <C value="4.8304" /> + <D value="0.024632" /> + <E value="-0.000024309" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="350" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76799" /> + <B value="-561.49" /> + <C value="13.016" /> + <D value="0.00018488" /> + <E value="-8.0041E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24882" /> + <B value="-343.87" /> + <C value="-78.688" /> + <D value="-32243" /> + <E value="54062" /> + <Tmin units="K" value="318.64" /> + <Tmax units="K" value="1911.84" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.283" /> + <B value="1439.3" /> + <C value="-0.15787" /> + <D value="0.0000019934" /> + <E value="2" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="437.89" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.4877E-07" /> + <B value="0.61399" /> + <C value="342.31" /> + <D value="-16742" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.012521" /> + <B value="77.398" /> + <C value="-2.4912" /> + <D value="0.0027181" /> + <E value="-0.0000053908" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="437.89" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.3225" /> + <B value="-0.079944" /> + <C value="-464.54" /> + <D value="1938200" /> + <Tmin units="K" value="437.89" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.055828" /> + <B value="-26.825" /> + <C value="-1.91" /> + <D value="-0.0017202" /> + <E value="3.8899E-07" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="637.3" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="44108" /> + <B value="166.61" /> + <C value="0.96498" /> + <D value="-0.0013567" /> + <E value="5.4069E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.468" /> + <B value="3822" /> + <C value="-53.453" /> + <Tmin units="K" value="383.15" /> + <Tmax units="K" value="573.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0703" /> + <B value="-0.013286" /> + <Tmin units="K" value="228.42" /> + <Tmax units="K" value="437.89" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.445635" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.362983E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="291.2722" /> +<RacketParameter name="Rackett parameter" units="_" value="0.252" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.52" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.057193" /> +<SpecificGravity name="Specific gravity" units="_" value="0.869455" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.399" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14299" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3928" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.104" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.014912" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.399" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17940" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14299" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="1" value="3" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-67-8" /> +<Smiles name="SMILES" value="c1(C)cc(C)cc(C)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="519" /> +<CompoundID name="Name" value="Isobutylbenzene" /> +<StructureFormula name="Structure" value="(C6H5)CH2CH(CH3)2" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="650" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3050000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="445.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="221.7" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="221.7" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.289087" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.221" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15808" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.383" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.555E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16860" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09019" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.146E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.054E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.388E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.25E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0374" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.56974E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6003" /> + <B value="-0.0043101" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="88.68" /> + <Tmax units="K" value="221.7" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54967" /> + <B value="0.26271" /> + <C value="650" /> + <D value="0.30807" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="627.46" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="97.24209" /> + <B value="-8752.864" /> + <C value="-11.04244" /> + <D value="6.424651E-06" /> + <E value="2" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="650" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.0838E+07" /> + <B value="0.30052" /> + <C value="0.25612" /> + <D value="-0.19969" /> + <E value="-0.0011249" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="627.46" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6990.9" /> + <B value="980.23" /> + <C value="-2.1589" /> + <D value="0.0063245" /> + <E value="-0.0000082806" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="221.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116150" /> + <B value="-36.608" /> + <C value="10.189" /> + <D value="0.0074074" /> + <E value="-0.0000060747" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="445.94" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83364" /> + <B value="-556.41" /> + <C value="13.277" /> + <D value="0.000016037" /> + <E value="-2.0047E-08" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30201" /> + <B value="-383.93" /> + <C value="-94.545" /> + <D value="-4562.5" /> + <E value="-39381" /> + <Tmin units="K" value="325" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.546" /> + <B value="1392.5" /> + <C value="0.17362" /> + <D value="-2.3672E-07" /> + <E value="2" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="445.94" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.8764E-07" /> + <B value="0.58977" /> + <C value="249.51" /> + <D value="1034.4" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.033263" /> + <B value="-23.962" /> + <C value="-1.3695" /> + <D value="-0.001338" /> + <E value="-2.5251E-07" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="445.94" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000022162" /> + <B value="1.2141" /> + <C value="174.06" /> + <D value="50162" /> + <Tmin units="K" value="445.94" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0096431" /> + <B value="44.533" /> + <C value="-3.1993" /> + <D value="0.00043442" /> + <E value="-0.0000043503" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="627.46" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-39186" /> + <B value="861.97" /> + <C value="-0.52789" /> + <D value="0.00012235" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-1.764801" /> + <B value="-1150" /> + <C value="-6.9" /> + <Tmin units="K" value="270.8167" /> + <Tmax units="K" value="440.8167" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.694" /> + <B value="4111.8" /> + <C value="-41.494" /> + <Tmin units="K" value="390.04" /> + <Tmax units="K" value="582.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7768" /> + <B value="-0.013263" /> + <Tmin units="K" value="221.7" /> + <Tmax units="K" value="445.94" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.495922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.99996E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="385.9366" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0641263" /> +<SpecificGravity name="Specific gravity" units="_" value="0.857681" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.383" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15808" /> +<UniquacR name="UNIQUAC r" units="_" value="5.9452" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.584" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.013419" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.383" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16860" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15808" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="9" value="5" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="2" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="9" value="5" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="538-93-2" /> +<Smiles name="SMILES" value="c1(CC(C)C)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="520" /> +<CompoundID name="Name" value="Sec-butylbenzene" /> +<StructureFormula name="Structure" value="(C6H5)CH(CH3)CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="664.54" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2930000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.478" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="446.48" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="197.717" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="197.717" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00180534" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.156497" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.279149" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.564E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09019" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.146E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.73E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.4523E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9830000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.87947" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.563E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.7924" /> + <B value="-0.0049215" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.09" /> + <Tmax units="K" value="197.72" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.51273" /> + <B value="0.25494" /> + <C value="664.54" /> + <D value="0.28096" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="664.54" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="222.2329" /> + <B value="-13854.88" /> + <C value="-30.30702" /> + <D value="0.0000262583" /> + <E value="2" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="664.54" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.1793E+07" /> + <B value="-4.1563" /> + <C value="12.591" /> + <D value="-13.449" /> + <E value="5.2588" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="664.54" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="664.54" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="163140" /> + <B value="-1794.7" /> + <C value="23.385" /> + <D value="-0.029199" /> + <E value="0.000028" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="498.4" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118430" /> + <B value="-784.79" /> + <C value="13.745" /> + <D value="-0.00050199" /> + <E value="1.4393E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32727" /> + <B value="-453.4" /> + <C value="-94.023" /> + <D value="22089" /> + <E value="-123210" /> + <Tmin units="K" value="289.72" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="10" /> + <A value="-9.695648" /> + <B value="-444.5934" /> + <C value="-129.1082" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="161.3" /> + <Tmax units="K" value="446.48" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000001223" /> + <B value="0.44278" /> + <C value="495.81" /> + <D value="151.45" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.042864" /> + <B value="5.3464" /> + <C value="-1.6033" /> + <D value="-0.00035754" /> + <E value="-0.0000011781" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="446.48" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000022" /> + <B value="1.2101" /> + <C value="186.5" /> + <D value="49434" /> + <Tmin units="K" value="446.48" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0072678" /> + <B value="56.315" /> + <C value="-3.3559" /> + <D value="0.00098625" /> + <E value="-0.0000052989" /> + <Tmin units="K" value="197.72" /> + <Tmax units="K" value="664.54" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-13101" /> + <B value="760.71" /> + <C value="-0.41343" /> + <D value="0.000082333" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.126" /> + <B value="3014.6" /> + <C value="-95.941" /> + <Tmin units="K" value="399.82" /> + <Tmax units="K" value="590.83" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="3.746" /> + <B value="-0.031996" /> + <Tmin units="K" value="161.3" /> + <Tmax units="K" value="446.48" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.495922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.180576E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="364.0151" /> +<RacketParameter name="Rackett parameter" units="_" value="0.265" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.37782" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0633935" /> +<SpecificGravity name="Specific gravity" units="_" value="0.86584" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.279149" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.156497" /> +<UniquacR name="UNIQUAC r" units="_" value="5.9452" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.584" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.01848" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-0.36042" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.279149" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17050" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.156497" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="14" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="9" value="5" /> + <group id="13" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="2" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="14" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="9" value="5" /> + <group id="13" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="135-98-8" /> +<Smiles name="SMILES" value="c1(C(C)CC)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="521" /> +<CompoundID name="Name" value="Tert-butylbenzene" /> +<StructureFormula name="Structure" value="(C6H5)C(CH3)2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="660" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2970000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.46" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="442.3" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="215.27" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="215.27" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0910321" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.155605" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.267406" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.318E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17130" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.33E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09018" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.166E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.26E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.4995E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="401400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8393000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.77053" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5547E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8005" /> + <B value="-0.0046306" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="86.11" /> + <Tmax units="K" value="215.27" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50957" /> + <B value="0.25071" /> + <C value="660" /> + <D value="0.30584" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="660" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.574" /> + <B value="-8352.2" /> + <C value="-9.5118" /> + <D value="0.0000039953" /> + <E value="2" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="660" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.3167E+07" /> + <B value="0.45262" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="660" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="44844" /> + <B value="-193.06" /> + <C value="10.001" /> + <D value="-0.051599" /> + <E value="0.00010323" /> + <Tmin units="K" value="92.2" /> + <Tmax units="K" value="215.27" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="164930" /> + <B value="701.24" /> + <C value="1.184" /> + <D value="0.037122" /> + <E value="-0.000038006" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="325" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="113750" /> + <B value="-776.86" /> + <C value="13.825" /> + <D value="-0.0005797" /> + <E value="1.6467E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31169" /> + <B value="-443.18" /> + <C value="-79.486" /> + <D value="-14909" /> + <E value="-8902.2" /> + <Tmin units="K" value="330" /> + <Tmax units="K" value="1815" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.7" /> + <B value="1364.1" /> + <C value="0.038741" /> + <D value="-3.8013E-08" /> + <E value="2" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="442.3" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2957E-07" /> + <B value="0.50871" /> + <C value="384.51" /> + <D value="-23.513" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.052023" /> + <B value="-143.3" /> + <C value="-0.69673" /> + <D value="-0.0057333" /> + <E value="0.0000022627" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="442.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000018955" /> + <B value="1.2291" /> + <C value="130.74" /> + <D value="53349" /> + <Tmin units="K" value="442.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0065659" /> + <B value="74.035" /> + <C value="-3.5401" /> + <D value="0.001524" /> + <E value="-0.0000060556" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="660" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-27299" /> + <B value="830.02" /> + <C value="-0.48525" /> + <D value="0.00010401" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.362" /> + <B value="3143.6" /> + <C value="-86.505" /> + <Tmin units="K" value="398.09" /> + <Tmax units="K" value="589.78" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5924" /> + <B value="-0.013801" /> + <Tmin units="K" value="215.27" /> + <Tmax units="K" value="442.3" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.495861" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.057317E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="366.4637" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.84715" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0635105" /> +<SpecificGravity name="Specific gravity" units="_" value="0.871335" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor 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name="ASOG" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="7" value="5" /> + <group id="8" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="14" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="9" value="5" /> + <group id="13" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="98-06-6" /> +<Smiles name="SMILES" value="c1(C(C)(C)C)ccccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="522" /> +<CompoundID name="Name" value="O-cymene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="670.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2895870" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.478" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="451.33" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="201.64" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="201.64" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0177118" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.153824" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.2769" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.439E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17160" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09111" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.153E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.56061E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.37359E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="425500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.0E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.56053E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9396" /> + <B value="-0.0049298" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="80.66" /> + <Tmax units="K" value="201.64" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.017298" /> + <B value="0.046645" /> + <C value="670.15" /> + <D value="0.11526" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="657" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="47.323" /> + <B value="-6536.6" /> + <C value="-3.5074" /> + <D value="6.0254E-07" /> + <E value="2" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="657" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.44827E+07" /> + <B value="3.205721" /> + <C value="-8.334975" /> + <D value="9.055186" /> + <E value="-3.399515" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="657" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="670.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="130330" /> + <B value="-123.14" /> + <C value="10.583" /> + <D value="0.0062464" /> + <E value="-0.0000049954" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="451.33" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="105060" /> + <B value="-664.9" /> + <C value="13.437" /> + <D value="-0.00013826" /> + <E value="2.1794E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.021656" /> + <B value="-196.81" /> + <C value="-126.59" /> + <D value="-24488" /> + <E value="23531" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.1679" /> + <B value="885.64" /> + <C value="-0.29176" /> + <D value="-7.7161E-07" /> + <E value="2" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="529.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000020745" /> + <B value="0.37852" /> + <C value="642.92" /> + <D value="259.27" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.06145" /> + <B value="-173.56" /> + <C value="-0.23519" /> + <D value="-0.0077758" /> + <E value="0.0000038715" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="451.33" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000020459" /> + <B value="1.2217" /> + <C value="183.94" /> + <D value="51167" /> + <Tmin units="K" value="451.33" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012864" /> + <B value="40.847" /> + <C value="-2.9372" /> + <D value="-0.0001363" /> + <E value="-0.0000031711" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="657" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-31175" /> + <B value="828.19" /> + <C value="-0.48457" /> + <D value="0.00010664" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.481" /> + <B value="4002" /> + <C value="-49.35" /> + <Tmin units="K" value="402.63" /> + <Tmax units="K" value="585.1" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1517" /> + <B value="-0.0089047" /> + <Tmin units="K" value="201.64" /> + <Tmax units="K" value="529.6" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.501549" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.346598E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="342.7593" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0648833" /> +<SpecificGravity name="Specific gravity" units="_" value="0.880891" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.2769" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.153824" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0058" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.612" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2769" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17160" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.153824" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="14" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="13" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + <group id="3" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="14" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="13" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="527-84-4" /> +<Smiles name="SMILES" value="c1(C(C)C)c(C)cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="523" /> +<CompoundID name="Name" value="M-cymene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="666.25" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2810000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.478" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.257" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="448.23" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="209.44" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="209.44" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0405569" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.156604" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.342" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.636E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17110" /> 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value="209.44" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.17699" /> + <B value="0.14976" /> + <C value="666.25" /> + <D value="0.19922" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="625.87" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="72.132" /> + <B value="-7676.5" /> + <C value="-7.2263" /> + <D value="0.0000031742" /> + <E value="2" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="649" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.132017E+08" /> + <B value="4.402749" /> + <C value="-10.71693" /> + <D value="11.0294" /> + <E value="-4.113621" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="649" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="666.25" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129560" /> + <B value="-114.64" /> + <C value="10.436" /> + <D value="0.006807" /> + <E value="-0.0000055776" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="448.23" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118290" /> + <B value="-808.58" /> + <C value="13.818" /> + <D value="-0.00057669" /> + <E value="1.7291E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12974" /> + <B value="-253.73" /> + <C value="-121.92" /> + <D value="-30910" /> + <E value="33295" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.2582" /> + <B value="1048.3" /> + <C value="-0.41448" /> + <D value="-1.0836E-07" /> + <E value="2" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="448.23" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000018208" /> + <B value="0.39157" /> + <C value="589.66" /> + <D value="3771.8" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.042558" /> + <B value="-18.046" /> + <C value="-1.3081" /> + <D value="-0.0015377" /> + <E value="2.6414E-07" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="448.23" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000098162" /> + <B value="1.3084" /> + <C value="45.918" /> + <D value="51418" /> + <Tmin units="K" value="448.23" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012208" /> + <B value="47.367" /> + <C value="-3.0587" /> + <D value="0.000021368" /> + <E value="-0.0000033062" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="649" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-18198" /> + <B value="773.31" /> + <C value="-0.42297" /> + <D value="0.000085563" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.325" /> + <B value="3857.2" /> + <C value="-54.615" /> + <Tmin units="K" value="399.78" /> + <Tmax units="K" value="579.6" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4735" /> + <B value="-0.011921" /> + <Tmin units="K" value="209.44" /> + <Tmax units="K" value="448.23" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.501549" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.449627E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="326.8208" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0649982" /> +<SpecificGravity name="Specific gravity" units="_" value="0.865347" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK 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+<CriticalPressure name="Critical pressure" units="Pa" value="2800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.497" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="450.26" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="205.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="205.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.010391" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.221" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15749" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.376" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.557E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17290" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09111" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.153E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.799E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.3352E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="426400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9661000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.03611" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.558E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.7239" /> + <B value="-0.004728" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="82.1" /> + <Tmax units="K" value="205.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.44838" /> + <B value="0.23842" /> + <C value="653.16" /> + <D value="0.26866" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="653.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="130.8986" /> + <B value="-10357.88" /> + <C value="-16.09943" /> + <D value="9.850105E-06" /> + <E value="2" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="653.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.966039E+07" /> + <B value="1.950064" /> + <C value="-3.032433" /> + <D value="2.16162" /> + <E value="-0.588861" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="653.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-68366" /> + <B value="2952.6" /> + <C value="-17.388" /> + <D value="0.036561" /> + <E value="0.000036293" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="205.25" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="99148" /> + <B value="48.442" /> + <C value="10.281" /> + <D value="0.006034" /> + <E value="-0.0000045515" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="450.28" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119360" /> + <B value="-822.32" /> + <C value="13.841" /> + <D value="-0.00060036" /> + <E value="1.8085E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.075714" /> + <B value="-202.54" /> + <C value="-126.35" /> + <D value="-27689" /> + <E value="28143" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-29.824" /> + <B value="1974.9" /> + <C value="2.8359" /> + <D value="-0.0000010565" /> + <E value="2" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="522.53" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000032148" /> + <B value="0.32014" /> + <C value="730.34" /> + <D value="10237" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.018679" /> + <B value="-10.656" /> + <C value="-1.722" /> + <D value="-0.0015047" /> + <E value="-7.6885E-07" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="593.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00010761" /> + <B value="1.0275" /> + <C value="670.75" /> + <D value="67288" /> + <Tmin units="K" value="450.28" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.040455" /> + <B value="32.653" /> + <C value="-2.5051" /> + <D value="-0.00081582" /> + <E value="-0.0000005747" /> + <Tmin units="K" value="205.25" /> + <Tmax units="K" value="628.49" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-15629" /> + <B value="759.85" /> + <C value="-0.40811" /> + <D value="0.000080721" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static 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value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0641258" /> +<SpecificGravity name="Specific gravity" units="_" value="0.860761" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.376" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15749" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0058" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.612" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.000849" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.376" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17290" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid 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</ModifiedUnifac> +<CAS name="CAS number" value="99-87-6" /> +<Smiles name="SMILES" value="c1(C(C)C)ccc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="525" /> +<CompoundID name="Name" value="O-diethylbenzene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H4)CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="668" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.502" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="456.573" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="241.91" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="241.929" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.04119" /> 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units="J/kmol" value="1.67778E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5596E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6823" /> + <B value="-0.0039819" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="96.77" /> + <Tmax units="K" value="241.93" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.52086" /> + <B value="0.25389" /> + <C value="668" /> + <D value="0.28666" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="645.58" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="136.1844" /> + <B value="-10760.78" /> + <C value="-16.88233" /> + <D value="0.0000109939" /> + <E value="2" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="668" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.4827E+07" /> + <B value="-1.9073" /> + <C value="6.1295" /> + <D value="-6.3772" /> + <E value="2.4857" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="645.58" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7349.5" /> + <B value="982.4" /> + <C value="-2.0447" /> + <D value="0.0056221" /> + <E value="-0.0000068735" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="241.9" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="13731" /> + <B value="7.9227" /> + <C value="11.237" /> + <D value="0.004718" /> + <E value="-0.0000037106" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="456.61" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122330" /> + <B value="-723.39" /> + <C value="13.531" /> + <D value="-0.00028953" /> + <E value="7.2562E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32238" /> + <B value="-437.38" /> + <C value="-102.19" /> + <D value="33649" /> + <E value="-188440" /> + <Tmin units="K" value="334" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.971" /> + <B value="1608.7" /> + <C value="0.32395" /> + <D value="-5.0533E-07" /> + <E value="2" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="456.61" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.8451E-08" /> + <B value="0.84013" /> + <C value="-72.915" /> + <D value="24855" /> + <Tmin units="K" value="456.61" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.047218" /> + <B value="-11.073" /> + <C value="-1.4189" /> + <D value="-0.00077787" /> + <E value="-7.5252E-07" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="456.61" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000087851" /> + <B value="1.0397" /> + <C value="505.4" /> + <D value="47466" /> + <Tmin units="K" value="456.61" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.093807" /> + <B value="-27.232" /> + <C value="-1.5935" /> + <D value="-0.0015645" /> + <E value="6.8395E-07" /> + <Tmin units="K" value="241.93" /> + <Tmax units="K" value="645.58" /> + </SurfaceTension> 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value="M-diethylbenzene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H4)CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="663" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.488" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="454.252" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="189.23" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="189.259" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000664991" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.2182" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.156083" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.354019" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.742E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17460" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0911199" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.154E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.18E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.367E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.097E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.07091" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5546E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9123" /> + <B value="-0.0052595" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="75.7" /> + <Tmax units="K" value="189.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.52578" /> + <B value="0.25663" /> + <C value="663" /> + <D value="0.2955" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="638.07" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="153.5552" /> + <B value="-11090.88" /> + <C value="-19.79091" /> + <D value="0.000016846" /> + <E value="2" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="663" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.460804E+07" /> + <B value="0.433681" /> + <C value="-0.0244308" /> + <D value="0.0154888" /> + <E value="-0.0245419" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="638.07" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="663" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-15019" /> + <B value="20.098" /> + <C value="11.35" /> + <D value="0.0044704" /> + <E value="-0.0000034473" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="454.29" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115660" /> + <B value="-734.22" /> + <C value="13.598" /> + <D value="-0.00034186" /> + <E value="8.9326E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31772" /> + <B value="-425.84" /> + <C value="-99.203" /> + <D value="-21091" /> + <E value="370.32" /> + <Tmin units="K" value="331.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.504" /> + <B value="1313.6" /> + <C value="0.03353" /> + <D value="-9.5074E-08" /> + <E value="2" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="454.29" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000018496" /> + <B value="0.38185" /> + <C value="552.33" /> + <D value="63.517" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.056303" /> + <B value="5.6194" /> + <C value="-1.5408" /> + <D value="-0.00033118" /> + <E value="-0.0000010873" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="454.29" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.25407" /> + <B value="-0.039016" /> + <C value="-216.19" /> + <D value="1832400" /> + <Tmin units="K" value="454.29" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0080943" /> + <B value="39.207" /> + <C value="-3.1114" /> + <D value="0.00028503" /> + <E value="-0.0000046024" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="638.07" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-10213" /> + <B value="753.93" /> + <C value="-0.40768" /> + <D value="0.00008049" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.511" /> + <B value="3266.1" /> + <C value="-90.749" /> + <Tmin units="K" value="398.51" /> + <Tmax units="K" value="588.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.2888" /> + <B value="-0.01446" /> + <Tmin units="K" value="189.26" /> + <Tmax units="K" value="454.29" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.501609" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.571874E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="316.2069" /> +<RacketParameter name="Rackett parameter" units="_" value="0.255" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0633445" /> +<SpecificGravity name="Specific gravity" units="_" value="0.868204" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.354019" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.156083" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0066" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.616" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.01075" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.354019" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17460" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.156083" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="2" value="2" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="141-93-5" /> +<Smiles name="SMILES" value="c1(CC)cc(CC)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="527" /> +<CompoundID name="Name" value="P-diethylbenzene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H4)CH2CH3" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="657.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2803000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4805" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="456.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="230.3" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="230.325" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.21291" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.2182" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15645" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.403" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.58E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17660" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09112" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.154E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.23E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.385E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="433100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.06E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1492" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5553E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6072" /> + <B value="-0.0041601" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="92.13" /> + <Tmax units="K" value="230.33" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50239" /> + <B value="0.25108" /> + <C value="657.9" /> + <D value="0.28806" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="657.9" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="108.74" /> + <B value="-9636.7" /> + <C value="-12.656" /> + <D value="0.000006664" /> + <E value="2" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="657.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.468714E+07" /> + <B value="-1.551219" /> + <C value="6.621841" /> + <D value="-8.199596" /> + <E value="3.486311" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="657.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7197.6" /> + <B value="988.33" /> + <C value="-2.1237" /> + <D value="0.0060518" /> + <E value="-0.0000076904" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="230.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42717" /> + <B value="-14.138" /> + <C value="11.106" /> + <D value="0.0050234" /> + <E value="-0.0000039715" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="456.94" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="117030" /> + <B value="-755.24" /> + <C value="13.637" /> + <D value="-0.00037709" /> + <E value="9.9721E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33339" /> + <B value="-427.85" /> + <C value="-102.98" /> + <D value="-24864" /> + <E value="-4016.1" /> + <Tmin units="K" value="328.95" /> + <Tmax units="K" value="1809" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.766" /> + <B value="1322.3" /> + <C value="0.075076" /> + <D value="-1.4518E-07" /> + <E value="2" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="456.94" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2136E-07" /> + <B value="0.49617" /> + <C value="343.97" /> + <D value="-290.07" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.054323" /> + <B value="-5.9143" /> + <C value="-1.4413" /> + <D value="-0.00065059" /> + <E value="-8.3255E-07" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="456.94" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000023956" /> + <B value="1.1969" /> + <C value="213.51" /> + <D value="48127" /> + <Tmin units="K" value="456.94" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.059365" /> + <B value="-49.68" /> + <C value="-1.6376" /> + <D value="-0.0024385" /> + <E value="0.000001123" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="657.9" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="-2984.9" /> + <B value="626.67" /> + <C value="0.03675" /> + <D value="-0.00047692" /> + <E value="2.3139E-07" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.159" /> + <B value="3770.1" /> + <C value="-65.556" /> + <Tmin units="K" value="395.19" /> + <Tmax units="K" value="590.39" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.1726" /> + <B value="-0.012096" /> + <Tmin units="K" value="230.32" /> + <Tmax units="K" value="456.94" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.50161" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.826599E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="279.7577" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.54175" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0635175" /> +<SpecificGravity name="Specific gravity" units="_" value="0.866273" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.403" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15645" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0066" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.616" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.006384" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.9778" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.403" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17660" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15645" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="7" value="4" /> + <group id="2" value="2" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="13" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="9" value="4" /> + <group id="12" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="105-05-5" /> +<Smiles name="SMILES" value="c1(CC)ccc(CC)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="530" /> +<CompoundID name="Name" value="1,2,3,4-tetramethylbenzene" /> +<StructureFormula name="Structure" value="(C6H2)(CH3)4" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="690" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="478.19" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="266.9" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="266.9" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.9878" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.149073" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.417172" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.402E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18860" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.66E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09296" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.168E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.305E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.324E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="416500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.123E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1163" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5376E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.8081" /> + <B value="-0.0041252" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="106.76" /> + <Tmax units="K" value="266.9" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.62671" /> + <B value="0.276" /> + <C value="690" /> + <D value="0.30501" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="670.57" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="103.3938" /> + <B value="-9866.6" /> + <C value="-11.74655" /> + <D value="5.432648E-06" /> + <E value="2" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="693" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.827737E+07" /> + <B value="0.20659" /> + <C value="0.354625" /> + <D value="0.156354" /> + <E value="-0.400825" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="670.57" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="66629" /> + <B value="-379.76" /> + <C value="9.332" /> + <D value="-0.039854" /> + <E value="0.000072087" /> + <Tmin units="K" value="91" /> + <Tmax units="K" value="223.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="191090" /> + <B value="-1527.7" /> + <C value="20.231" /> + <D value="-0.019977" /> + <E value="0.000019333" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="519.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108680" /> + <B value="-536.06" /> + <C value="13.006" /> + <D value="0.00026578" /> + <E value="-1.0197E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31708" /> + <B value="-424.09" /> + <C value="-116.37" /> + <D value="-38824" /> + <E value="-120.02" /> + <Tmin units="K" value="346.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.555" /> + <B value="1810.8" /> + <C value="0.0032112" /> + <D value="-3.0199E-09" /> + <E value="2" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="478.19" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.0975E-08" /> + <B value="0.80432" /> + <C value="144.14" /> + <D value="-8326.5" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.046705" /> + <B value="-31.572" /> + <C value="-1.2356" /> + <D value="-0.0012463" /> + <E value="-2.6103E-07" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="478.19" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0001001" /> + <B value="1.0331" /> + <C value="653.92" /> + <D value="21466" /> + <Tmin units="K" value="478.19" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0097807" /> + <B value="201.26" /> + <C value="-4.2769" /> + <D value="0.0037572" /> + <E value="-0.0000068682" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="670.57" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="14350" /> + <B value="683.41" /> + <C value="-0.34548" /> + <D value="0.000063808" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.207" /> + <B value="3942.9" /> + <C value="-70.977" /> + <Tmin units="K" value="419.85" /> + <Tmax units="K" value="620" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3745" /> + <B value="-0.013807" /> + <Tmin units="K" value="266.9" /> + <Tmax units="K" value="478.19" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.512922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.50538E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="333.7538" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.45969" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0648309" /> +<SpecificGravity name="Specific gravity" units="_" value="0.908473" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.417172" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.149073" /> +<UniquacR name="UNIQUAC r" units="_" value="6.1278" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.672" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005169" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.84333" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.417172" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18860" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.149073" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="10" value="2" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="2" /> + <group id="8" value="4" /> + <group id="1" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="488-23-3" /> +<Smiles name="SMILES" value="c1(C)c(C)c(C)c(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="531" /> +<CompoundID name="Name" value="1,2,3,5-tetramethylbenzene" /> +<StructureFormula name="Structure" value="(C6H2)(CH3)4" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="679" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3220000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.436" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="471.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="249.46" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="249.46" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.886139" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.151385" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.459061" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.516E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18330" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09296" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.168E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.054E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.231E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="422500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.072E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.15" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.532E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.728" /> + <B value="-0.0038845" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="99.78" /> + <Tmax units="K" value="249.46" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5261" /> + <B value="0.25428" /> + <C value="679" /> + <D value="0.28565" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="679" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="108.28" /> + <B value="-9936.6" /> + <C value="-12.519" /> + <D value="0.0000062754" /> + <E value="2" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="679" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6549E+07" /> + <B value="0.31372" /> + <C value="0.25924" /> + <D value="-0.3264" /> + <E value="0.12301" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="679" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="88.391" /> + <B value="1331.3" /> + <C value="-5.2242" /> + <D value="0.018095" /> + <E value="-0.000025164" /> + <Tmin units="K" value="92.4" /> + <Tmax units="K" value="249.46" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="180380" /> + <B value="-63.604" /> + <C value="9.2496" /> + <D value="0.0072443" /> + <E value="-0.0000031051" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="480" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="109230" /> + <B value="-579.21" /> + <C value="13.116" /> + <D value="0.00014705" /> + <E value="-5.951E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.3267" /> + <B value="-429.83" /> + <C value="-108.17" /> + <D value="-65519" /> + <E value="104920" /> + <Tmin units="K" value="339.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.031" /> + <B value="1747.6" /> + <C value="0.263" /> + <D value="-3.7653E-07" /> + <E value="2" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="471.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7114E-07" /> + <B value="0.50662" /> + <C value="335.88" /> + <D value="-402.07" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.064932" /> + <B value="-8.9077" /> + <C value="-1.3593" /> + <D value="-0.00066705" /> + <E value="-6.8372E-07" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="471.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000082384" /> + <B value="1.0555" /> + <C value="595.15" /> + <D value="34335" /> + <Tmin units="K" value="471.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0077784" /> + <B value="249.63" /> + <C value="-4.8091" /> + <D value="0.0051648" /> + <E value="-0.0000085507" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="679" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="15661" /> + <B value="655.05" /> + <C value="-0.30287" /> + <D value="0.000047023" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.323" /> + <B value="3961.7" /> + <C value="-66.892" /> + <Tmin units="K" value="407.71" /> + <Tmax units="K" value="610" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4676" /> + <B value="-0.013966" /> + <Tmin units="K" value="249.46" /> + <Tmax units="K" value="471.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.512922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.327233E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="319.2893" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0649311" /> +<SpecificGravity name="Specific gravity" units="_" value="0.894741" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.46" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.151385" /> +<UniquacR name="UNIQUAC r" units="_" value="6.1278" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.672" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.019944" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.426" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18330" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.151385" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="10" value="2" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="2" /> + <group id="8" value="4" /> + <group id="1" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="527-53-7" /> +<Smiles name="SMILES" value="c1(C)c(C)c(C)cc(C)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="532" /> +<CompoundID name="Name" value="1,2,4,5-tetramethylbenzene" /> +<StructureFormula name="Structure" value="(C6H2)(CH3)4" /> +<Family name="Family" value="10" /> +<CriticalTemperature name="Critical temperature" units="K" value="676" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2900000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.249" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="470" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="352.384" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="352.384" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1784.79" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.221" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15228" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.423" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.502E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09296" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.168E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.527E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.177E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="418500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.1E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.10541" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.507E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.6888" /> + <B value="-1.9613E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65779" /> + <B value="0.28461" /> + <C value="677.16" /> + <D value="0.31429" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="677.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="96.028" /> + <B value="-9355.7" /> + <C value="-10.676" /> + <D value="0.0000049509" /> + <E value="2" /> + <Tmin units="K" value="346.75" /> + <Tmax units="K" value="676" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.607707E+08" /> + <B value="4.915197" /> + <C value="-10.37671" /> + <D value="9.303886" /> + <E value="-3.220797" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="658.97" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="1997.1" /> + <B value="1178.3" /> + <C value="-3.2722" /> + <D value="0.0077475" /> + <E value="-0.0000066937" /> + <Tmin units="K" value="92.2" /> + <Tmax units="K" value="352.38" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="139940" /> + <B value="1169.1" /> + <C value="1.2977" /> + <D value="0.02859" /> + <E value="-0.000023286" /> + <Tmin units="K" value="352.15" /> + <Tmax units="K" value="473.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="110940" /> + <B value="-562.53" /> + <C value="13.019" /> + <D value="0.00027207" /> + <E value="-1.0669E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33617" /> + <B value="-444.13" /> + <C value="-103.01" /> + <D value="-89798" /> + <E value="177990" /> + <Tmin units="K" value="337.58" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.4175" /> + <B value="1452.8" /> + <C value="-0.39341" /> + <D value="2.9469E-07" /> + <E value="2" /> + <Tmin units="K" value="352.38" /> + <Tmax units="K" value="469.99" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.2635E-07" /> + <B value="0.49106" /> + <C value="324.48" /> + <D value="3435.1" /> + <Tmin units="K" value="352.38" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.023024" /> + <B value="-350.01" /> + <C value="0.1946" /> + <D value="-0.0044419" /> + <E value="6.7822E-07" /> + <Tmin units="K" value="352.38" /> + <Tmax units="K" value="613.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000066062" /> + <B value="1.0649" /> + <C value="306.1" /> + <D value="93850" /> + <Tmin units="K" value="469.99" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.022308" /> + <B value="-40.303" /> + <C value="-2.2467" /> + <D value="-0.001602" /> + <E value="-9.4735E-07" /> + <Tmin units="K" value="352.38" /> + <Tmax units="K" value="658.97" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="27870" /> + <B value="560.2" /> + <C value="0.043817" /> + <D value="-0.000406" /> + <E value="0.0000001904" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.278" /> + <B value="3898.8" /> + <C value="-70.102" /> + <Tmin units="K" value="412.75" /> + <Tmax units="K" value="607.87" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.2617" /> + <B value="-0.0095155" /> + <Tmin units="K" value="352.38" /> + <Tmax units="K" value="469.99" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.512922" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.75928E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="295.9222" /> +<RacketParameter name="Rackett parameter" units="_" value="0.249" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0637472" /> +<SpecificGravity name="Specific gravity" units="_" value="0.89203" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.423" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15228" /> +<UniquacR name="UNIQUAC r" units="_" value="6.1278" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.672" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.014791" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.423" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15228" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="10" value="2" /> + <group id="11" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="7" value="2" /> + <group id="8" value="4" /> + <group id="1" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="10" value="2" /> + <group id="12" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="2" /> + <group id="11" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="95-93-2" /> +<Smiles name="SMILES" value="c1(C)c(C)cc(C)c(C)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="576" /> +<CompoundID name="Name" value="2-ethyl-m-xylene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H3)(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="670" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2960000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.446" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="463.19" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="257" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="256.89" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.81505" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.151424" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.405" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.415E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18140" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0920399" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.161E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.623E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.379E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="421000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.471E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2603" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.548E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6854" /> + <B value="-0.0037546" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="102.76" /> + <Tmax units="K" value="256.89" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.55372" /> + <B value="0.25979" /> + <C value="670" /> + <D value="0.29804" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="649.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="101.54" /> + <B value="-9425" /> + <C value="-11.552" /> + <D value="0.0000057989" /> + <E value="2" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="671" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.2672E+07" /> + <B value="1.1027" /> + <C value="-0.68529" /> + <D value="-0.33367" /> + <E value="0.36103" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="649.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="23735" /> + <B value="400.93" /> + <C value="5.6" /> + <D value="-0.033991" /> + <E value="0.000064505" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="256.89" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="77646" /> + <B value="-101.26" /> + <C value="11.392" /> + <D value="0.0045401" /> + <E value="-0.0000038677" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="463.19" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80902" /> + <B value="-471.57" /> + <C value="13.059" /> + <D value="0.00022749" /> + <E value="-9.0171E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.35368" /> + <B value="-470.21" /> + <C value="-86.839" /> + <D value="-88080" /> + <E value="193440" /> + <Tmin units="K" value="335" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.587" /> + <B value="1737.4" /> + <C value="0.54173" /> + <D value="-0.0000007502" /> + <E value="2" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="463.19" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000044354" /> + <B value="0.29008" /> + <C value="895.67" /> + <D value="100.88" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.038284" /> + <B value="-32.06" /> + <C value="-1.2755" /> + <D value="-0.0012699" /> + <E value="-0.0000004068" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="463.19" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000097738" /> + <B value="1.031" /> + <C value="536.66" /> + <D value="42862" /> + <Tmin units="K" value="463.19" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0078769" /> + <B value="272" /> + <C value="-4.9636" /> + <D value="0.0055943" /> + <E value="-0.0000090797" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="649.2" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-18638" /> + <B value="815.63" /> + <C value="-0.4908" /> + <D value="0.00011128" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.219" /> + <B value="3842.2" /> + <C value="-66.846" /> + <Tmin units="K" value="406.45" /> + <Tmax units="K" value="600" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7285" /> + <B value="-0.013322" /> + <Tmin units="K" value="256.89" /> + <Tmax units="K" value="463.19" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.507256" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.145862E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="347.4512" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.0844" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0649154" /> +<SpecificGravity name="Specific gravity" units="_" value="0.894889" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.405" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.151424" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0672" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.644" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.8602" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.405" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.151424" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="2870-04-4" /> +<Smiles name="SMILES" value="c1(C)c(CC)c(C)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="577" /> +<CompoundID name="Name" value="2-ethyl-p-xylene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H3)(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="680" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3380000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.461" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="460.09" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="219" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="219.52" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0748611" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.153715" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.36" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.579E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17610" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0920399" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.161E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.218E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.273E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.519E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.03" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.543E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.829" /> + <B value="-0.0044696" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="87.81" /> + <Tmax units="K" value="219.52" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.15639" /> + <B value="0.13957" /> + <C value="680" /> + <D value="0.19566" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="639.66" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="51.35796" /> + <B value="-7093.865" /> + <C value="-3.98884" /> + <D value="0.0000002143" /> + <E value="2" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="680" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.269938E+07" /> + <B value="2.580922" /> + <C value="-6.4761" /> + <D value="7.125795" /> + <E value="-2.740318" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="663" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7232.9" /> + <B value="1019.6" /> + <C value="-2.26" /> + <D value="0.006668" /> + <E value="-0.0000087976" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="219.52" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115180" /> + <B value="-69.179" /> + <C value="10.574" /> + <D value="0.0065199" /> + <E value="-0.0000055164" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="459.98" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90693" /> + <B value="-533.27" /> + <C value="13.139" /> + <D value="0.00014143" /> + <E value="-6.0863E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34598" /> + <B value="-446.91" /> + <C value="-99.564" /> + <D value="-42376" /> + <E value="51770" /> + <Tmin units="K" value="331.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.139" /> + <B value="1509" /> + <C value="0.050995" /> + <D value="-2.3531E-08" /> + <E value="2" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="459.98" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000010483" /> + <B value="0.4491" /> + <C value="412.22" /> + <D value="-1561.4" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.080449" /> + <B value="4.7926" /> + <C value="-1.4191" /> + <D value="-0.00032019" /> + <E value="-9.3368E-07" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="459.98" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000085732" /> + <B value="1.0445" /> + <C value="516.18" /> + <D value="46622" /> + <Tmin units="K" value="459.98" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.025429" /> + <B value="29.001" /> + <C value="-2.5612" /> + <D value="-0.001025" /> + <E value="-0.0000010416" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="663" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-20399" /> + <B value="799.64" /> + <C value="-0.46931" /> + <D value="0.00010452" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.962" /> + <B value="3588.7" /> + <C value="-79.823" /> + <Tmin units="K" value="413.35" /> + <Tmax units="K" value="600" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3451" /> + <B value="-0.014201" /> + <Tmin units="K" value="219.52" /> + <Tmax units="K" value="459.98" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.507256" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.535834E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="310.7879" /> +<RacketParameter name="Rackett parameter" units="_" value="0.252" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0654917" /> +<SpecificGravity name="Specific gravity" units="_" value="0.881517" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.36" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.153715" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0672" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.644" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.36" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17610" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.153715" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1758-88-9" /> +<Smiles name="SMILES" value="c1(C)c(CC)cc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="578" /> +<CompoundID name="Name" value="4-ethyl-m-xylene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H3)(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="665" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2850000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.456" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="461.59" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="210" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="210.27" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0181496" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.153864" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.409" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.543E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17650" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0920399" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.161E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.08E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.286E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.293E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.09" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.544E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8871" /> + <B value="-0.0047021" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="84.11" /> + <Tmax units="K" value="210.27" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53184" /> + <B value="0.25635" /> + <C value="665" /> + <D value="0.29535" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="641.07" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.6" /> + <B value="-9849.7" /> + <C value="-12.73" /> + <D value="0.0000063582" /> + <E value="2" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="665" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.586476E+07" /> + <B value="0.958711" /> + <C value="-1.952194" /> + <D value="2.240006" /> + <E value="-0.865941" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="641.07" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="665" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95699" /> + <B value="-84.431" /> + <C value="11.066" /> + <D value="0.0051032" /> + <E value="-0.0000041785" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="461.59" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90693" /> + <B value="-533.27" /> + <C value="13.139" /> + <D value="0.00014143" /> + <E value="-6.0863E-08" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.33624" /> + <B value="-432.23" /> + <C value="-105.71" /> + <D value="-27857" /> + <E value="4073.5" /> + <Tmin units="K" value="332.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.665" /> + <B value="1419.5" /> + <C value="0.18354" /> + <D value="-0.0000003451" /> + <E value="2" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="461.59" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000037216" /> + <B value="0.29591" /> + <C value="752.65" /> + <D value="-7.7443" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.081171" /> + <B value="5.0587" /> + <C value="-1.4195" /> + <D value="-0.00031748" /> + <E value="-9.1756E-07" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="461.59" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000083547" /> + <B value="1.0482" /> + <C value="520.64" /> + <D value="45100" /> + <Tmin units="K" value="461.59" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015347" /> + <B value="66.34" /> + <C value="-3.091" /> + <D value="0.00031864" /> + <E value="-0.0000032686" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="641.07" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-20399" /> + <B value="799.64" /> + <C value="-0.46931" /> + <D value="0.00010452" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.128" /> + <B value="3744.2" /> + <C value="-71.727" /> + <Tmin units="K" value="400" /> + <Tmax units="K" value="593.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5864" /> + <B value="-0.013635" /> + <Tmin units="K" value="210.27" /> + <Tmax units="K" value="461.59" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.507256" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.544402E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="299.6126" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0648944" /> +<SpecificGravity name="Specific gravity" units="_" value="0.880761" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.409" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.153864" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0672" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.644" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.409" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17650" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.153864" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="874-41-9" /> +<Smiles name="SMILES" value="c1(CC)c(C)cc(C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="579" /> +<CompoundID name="Name" value="4-ethyl-o-xylene" /> +<StructureFormula name="Structure" value="CH3CH2(C6H3)(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="666" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2890000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.452" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="462.93" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="206" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="206.22" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00343448" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.154172" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.42" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.552E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17990" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0920399" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.161E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.209E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.274E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.205E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.11" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.542E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.8776" /> + <B value="-0.0047766" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="82.49" /> + <Tmax units="K" value="206.22" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54664" /> + <B value="0.26088" /> + <C value="666" /> + <D value="0.29186" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="642.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="96.694" /> + <B value="-9142.9" /> + <C value="-10.852" /> + <D value="0.0000055519" /> + <E value="2" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="667" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.3714E+07" /> + <B value="-2.7554" /> + <C value="9.4578" /> + <D value="-11.023" /> + <E value="4.6307" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="642.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="666" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89767" /> + <B value="-77.889" /> + <C value="11.113" /> + <D value="0.0049399" /> + <E value="-0.0000039958" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="462.93" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90693" /> + <B value="-533.27" /> + <C value="13.139" /> + <D value="0.00014143" /> + <E value="-6.0863E-08" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.37792" /> + <B value="-498.77" /> + <C value="-87.527" /> + <D value="-88381" /> + <E value="187860" /> + <Tmin units="K" value="333" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.1159" /> + <B value="1410.6" /> + <C value="-0.43411" /> + <D value="7.8135E-07" /> + <E value="2" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="462.93" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.8567E-07" /> + <B value="0.52279" /> + <C value="312.52" /> + <D value="-1851" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.061613" /> + <B value="4.0176" /> + <C value="-1.4936" /> + <D value="-0.00037218" /> + <E value="-9.9721E-07" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="462.93" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000083697" /> + <B value="1.0475" /> + <C value="520.73" /> + <D value="45665" /> + <Tmin units="K" value="462.93" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.021075" /> + <B value="39.933" /> + <C value="-2.7814" /> + <D value="-0.00042216" /> + <E value="-0.0000020214" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="642.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-20399" /> + <B value="799.64" /> + <C value="-0.46931" /> + <D value="0.00010452" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.317" /> + <B value="3913.1" /> + <C value="-63.321" /> + <Tmin units="K" value="400.23" /> + <Tmax units="K" value="594.25" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0327" /> + <B value="-0.015022" /> + <Tmin units="K" value="206.22" /> + <Tmax units="K" value="462.93" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.507256" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.415788E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="313.1763" /> +<RacketParameter name="Rackett parameter" units="_" 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name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="7" value="3" /> + <group id="8" value="3" /> + <group id="2" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="12" value="2" /> + <group id="13" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="9" value="3" /> + <group id="11" value="2" /> + <group id="12" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="934-80-5" /> +<Smiles name="SMILES" value="c1(C)c(C)cc(CC)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="586" /> +<CompoundID name="Name" value="1-methyl-3-n-propylbenzene" /> +<StructureFormula name="Structure" value="CH3(C6H4)CH2CH2CH3" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="656" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.482" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.249" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="455.13" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="190.57" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="190.57" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000721452" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="134.218" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.156623" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.412785" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.794E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17510" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.07E-31" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09112" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.154E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.414E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.352E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.06E+07" /> +<HeatOfCombustion 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value="6.194565E+07" /> + <B value="0.0524158" /> + <C value="1.088831" /> + <D value="-1.22236" /> + <E value="0.439479" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="654" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="214740" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="656" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="156110" /> + <B value="-38.093" /> + <C value="10.159" /> + <D value="0.0050313" /> + <E value="-0.0000015247" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="490.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97127" /> + <B value="-599.11" /> + <C value="13.273" /> + <D value="0.000011665" /> + <E value="-1.9003E-08" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34716" /> + <B value="-445.08" /> + <C value="-93.628" /> + <D value="-50591" /> + <E value="81753" /> + <Tmin units="K" value="327" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-17.301" /> + <B value="1601.4" /> + <C value="0.91018" /> + <D value="-0.0000014707" /> + <E value="2" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="603.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.3681E-08" /> + <B value="0.81524" /> + <C value="130.94" /> + <D value="-9552" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.074198" /> + <B value="4.023" /> + <C value="-1.4364" /> + <D value="-0.00042252" /> + <E value="-0.0000008562" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="454.95" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000083513" /> + <B value="1.0517" /> + <C value="570.8" /> + <D value="33790" /> + <Tmin units="K" value="454.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0086511" /> + <B value="61.14" /> + <C value="-3.1888" /> + <D value="0.0004569" /> + <E value="-0.0000046729" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="654" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-26053" /> + <B value="805.01" /> + <C value="-0.46803" /> + <D value="0.00010355" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.2" /> + <B value="3779.7" /> + <C value="-64.304" /> + <Tmin units="K" value="395" /> + <Tmax units="K" value="590" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.1694" /> + <B value="-0.011417" /> + <Tmin units="K" value="190.57" /> + <Tmax units="K" value="603.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.50161" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.75928E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="287.1671" /> +<RacketParameter name="Rackett parameter" units="_" value="0.249" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> 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value="-5.5528E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.8857" /> + <B value="-0.0053004" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="83.82" /> + <Tmax units="K" value="209.55" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.48219" /> + <B value="0.24259" /> + <C value="658" /> + <D value="0.32531" /> + <Tmin units="K" value="209.55" /> + <Tmax units="K" value="632.5" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="103.2332" /> + <B value="-9321.423" /> + <C value="-11.85346" /> + <D value="6.228128E-06" /> + <E value="2" /> + <Tmin units="K" value="209.55" /> + <Tmax units="K" value="656" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9632E+07" /> + <B value="-0.13089" /> + <C 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/> + <B value="3.2759" /> + <C value="-1.4026" /> + <D value="-0.00043634" /> + <E value="-7.9035E-07" /> + <Tmin units="K" value="209.55" /> + <Tmax units="K" value="456.45" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000083347" /> + <B value="1.0517" /> + <C value="573.97" /> + <D value="33136" /> + <Tmin units="K" value="456.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.19472" /> + <B value="-2.8463" /> + <C value="-1.2726" /> + <D value="-0.000855" /> + <E value="4.6239E-07" /> + <Tmin units="K" value="209.55" /> + <Tmax units="K" value="656" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-26053" /> + <B value="805.01" /> + <C value="-0.46803" /> + <D value="0.00010355" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.139" /> + <B value="3767" /> + <C value="-64.622" /> + <Tmin units="K" value="397.53" /> + <Tmax units="K" value="590" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.52" /> + <B value="-0.010859" /> + <Tmin units="K" value="209.55" /> + <Tmax units="K" value="553.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.50161" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.79684E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="283.8998" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" 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value="c1(C)ccc(CCC)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="544" /> +<CompoundID name="Name" value="P-diisopropylbenzene" /> +<StructureFormula name="Structure" value="(CH3)2CH(C6H4)CH(CH3)2" /> +<Family name="Family" value="17" /> +<CriticalTemperature name="Critical temperature" units="K" value="675" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2360000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.584" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="483.52" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="256.08" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="256.08" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.697953" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="162.271" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.190236" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.476415" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.178E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16930" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.101" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.404E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.76E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.47804E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="488000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3262" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.77E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.9021" /> + <B value="-0.0029994" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="102.43" /> + <Tmax units="K" value="256.08" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77801" /> + <B value="0.34547" /> + <C value="675" /> + <D value="0.38736" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="666.21" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="121.6259" /> + <B value="-10711.76" /> + <C value="-14.56272" /> + <D value="8.944308E-06" /> + <E value="2" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="689" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.572101E+07" /> + <B value="2.166143" /> + <C value="-4.616074" /> + <D value="4.777254" /> + <E value="-1.852374" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="666.21" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="34130" /> + <B value="321.92" /> + <C value="9.2079" /> + <D value="-0.053989" /> + <E value="0.00010157" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="256.08" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-70570" /> + <B value="94.476" /> + <C value="11.349" /> + <D value="0.0048258" /> + <E value="-0.0000034771" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="483.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100830" /> + <B value="-531.56" /> + <C value="13.456" /> + <D value="0.000043333" /> + <E value="-2.4118E-08" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34296" /> + <B value="-577.3" /> + <C value="-147.03" /> + <D value="-140880" /> + <E value="339020" /> + <Tmin units="K" value="344.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.9912" /> + <B value="1148.7" /> + <C value="-0.35833" /> + <D value="4.6037E-07" /> + <E value="2" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="483.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.0354E-07" /> + <B value="0.48062" /> + <C value="391.1" /> + <D value="176.97" /> + <Tmin units="K" value="483.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.043466" /> + <B value="-14.777" /> + <C value="-1.4776" /> + <D value="-0.00080068" /> + <E value="-0.0000006904" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="483.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.31596" /> + <B value="-0.074042" /> + <C value="-318.59" /> + <D value="1928600" /> + <Tmin units="K" value="483.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01271" /> + <B value="60.745" /> + <C value="-3.2229" /> + <D value="0.00049535" /> + <E value="-0.0000035281" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="666.21" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-44517" /> + <B value="1071.8" /> + <C value="-0.66372" /> + <D value="0.00015645" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.599" /> + <B value="3490" /> + <C value="-98.353" /> + <Tmin units="K" value="407.05" /> + <Tmax units="K" value="597.86" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.216" /> + <B value="-0.0097312" /> + <Tmin units="K" value="256.08" /> + <Tmax units="K" value="483.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.563273" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.001313E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="326.4983" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="214.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.118" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0776962" /> +<SpecificGravity name="Specific gravity" units="_" value="0.861206" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.390023" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.190236" /> +<UniquacR name="UNIQUAC r" units="_" value="7.3538" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.688" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.022869" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.0168" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.390023" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16930" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.190236" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="7" value="4" /> + <group id="8" value="2" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="9" value="4" /> + <group id="10" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-18-5" /> +<Smiles name="SMILES" value="c1(C(C)C)ccc(C(C)C)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1054" /> +<CompoundID name="Name" value="Methyl isobutyl ketone" /> +<StructureFormula name="Structure" value="CH3COCH2CH(CH3)2" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="574.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3270000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.3406" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="389.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="189.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="189.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0698742" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12581" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.352" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.828E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06972" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.88E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.88E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.351E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="407000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at 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value="574.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.7929E+07" /> + <B value="-4.5647" /> + <C value="14.372" /> + <D value="-16.097" /> + <E value="6.5387" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="574.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2120" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="189.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93433" /> + <B value="-8.9197" /> + <C value="10.885" /> + <D value="0.0029916" /> + <E value="-6.6769E-07" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="97540" /> + <B value="-634.68" /> + <C value="12.939" /> + <D value="0.000018497" /> + <E value="-1.9665E-08" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="1500.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26403" /> + <B value="-313.96" /> + <C value="-40.054" /> + <D value="-41014" /> + <E value="79808" /> + <Tmin units="K" value="287.3" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.5441" /> + <B value="1138.8" /> + <C value="-0.34128" /> + <D value="0.0000016581" /> + <E value="2" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="389.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9033E-07" /> + <B value="0.63516" /> + <C value="190.41" /> + <D value="3013.2" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.05085" /> + <B value="-96.32" /> + <C value="-0.95078" /> + <D value="-0.0031661" /> + <E value="-0.0000020547" /> + <Tmin units="K" value="171.42" /> + <Tmax units="K" value="451.42" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-874190" /> + <B value="0.020464" /> + <C value="1.7911E+07" /> + <D value="-8.1274E+12" /> + <Tmin units="K" value="276.09" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0053825" /> + <B value="238.91" /> + <C value="-5.4341" /> + <D value="0.0080583" /> + <E value="-0.000014754" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="574.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="10053" /> + <B value="541.95" /> + <C value="-0.29513" /> + <D value="0.000061306" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="1500.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.464" /> + <B value="3468.2" /> + <C value="-40.674" /> + <Tmin units="K" value="348.15" /> + <Tmax units="K" value="513.74" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8866" /> + <B value="-0.015149" /> + <Tmin units="K" value="189.15" /> + <Tmax units="K" value="389.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.375279" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.685059E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="277.9347" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-3.0405" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0492845" /> +<SpecificGravity name="Specific gravity" units="_" value="0.805767" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.352" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12581" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5959" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.952" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="6.4011" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.352" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17420" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12581" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-10-1" /> +<Smiles name="SMILES" value="CC(C)CC(=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1057" /> +<CompoundID name="Name" value="3-heptanone" /> +<StructureFormula name="Structure" value="CH3(CH2)3COC2H5" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="605" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3010000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="420.55" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="234.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="234.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.29921" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.140257" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.407565" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.539E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17940" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07996" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.124E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.01E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.196E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="448500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.81E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.13085" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.098E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.6961" /> + <B value="-0.0051762" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="93.66" /> + <Tmax units="K" value="234.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65544" /> + <B value="0.26958" /> + <C value="605" /> + <D value="0.29059" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="587" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.93996" /> + <B value="-7156.968" /> + <C value="-5.201278" /> + <D value="1.288938E-07" /> + <E value="2" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="606.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.726896E+07" /> + <B value="0.830475" /> + <C value="-1.256385" /> + <D value="1.592723" /> + <E value="-0.756362" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="587" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2320" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="234.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="215140" /> + <B value="447.78" /> + <C value="3.9106" /> + <D value="0.020539" /> + <E value="-0.000013511" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="480" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="122140" /> + <B value="-668.77" /> + <C value="13.117" /> + <D value="-0.0000064986" /> + <E value="-3.4969E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.29056" /> + <B value="-339.49" /> + <C value="-76.497" /> + <D value="-41160" /> + <E value="60961" /> + <Tmin units="K" value="303.3" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.982" /> + <B value="1284.2" /> + <C value="0.095491" /> + <D value="-8.1894E-07" /> + <E value="2" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="421.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4757E-07" /> + <B value="0.71999" /> + <C value="184.44" /> + <D value="-6805" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.025728" /> + <B value="-61.893" /> + <C value="-0.97852" /> + <D value="-0.0021604" /> + <E value="1.2683E-07" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="553.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1201.8" /> + <B value="1.0398" /> + <C value="1.4113E+10" /> + <D value="-9.6162E+10" /> + <Tmin units="K" value="420.55" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011218" /> + <B value="48.92" /> + <C value="-3.2612" /> + <D value="0.00080836" /> + <E value="-0.0000049917" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="587" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="35513" /> + <B value="545.55" /> + <C value="-0.2495" /> + <D value="0.000035433" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.049" /> + <B value="3293.7" /> + <C value="-74.523" /> + <Tmin units="K" value="363.15" /> + <Tmax units="K" value="540" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2585" /> + <B value="-0.012873" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="421.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434587" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.34622E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="272.5799" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="149.75" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.055992" /> +<SpecificGravity name="Specific gravity" units="_" value="0.823035" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.407565" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.140257" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2711" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.496" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.407565" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17940" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.140257" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="19" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-35-4" /> +<Smiles name="SMILES" value="CCC(=O)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1058" /> +<CompoundID name="Name" value="4-heptanone" /> +<StructureFormula name="Structure" value="(CH3CH2CH2)2CO" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="595" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2920000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="417.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="240.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="240.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.95766" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.140625" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.471409" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.567E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17410" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07996" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.124E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.01E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.196E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="448600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.86E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.18" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.09E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.6566" /> + <B value="-0.0050159" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="96.26" /> + <Tmax units="K" value="240.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.78297" /> + <B value="0.29215" /> + <C value="595" /> + <D value="0.33209" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="582.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="121.5579" /> + <B value="-9310.284" /> + <C value="-14.85267" /> + <D value="0.000010781" /> + <E value="2" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="602" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.630562E+07" /> + <B value="0.51436" /> + <C value="0.600897" /> + <D value="-1.414428" /> + <E value="0.688564" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="582.98" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2320" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="240.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="209750" /> + <B value="222.65" /> + <C value="6.403" /> + <D value="0.014092" /> + <E value="-0.0000084677" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="480" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121670" /> + <B value="-659.01" /> + <C value="13.093" /> + <D value="0.000016432" /> + <E value="-4.1637E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12631" /> + <B value="-98.502" /> + <C value="-131.43" /> + <D value="74661" /> + <E value="-250200" /> + <Tmin units="K" value="287.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-29.013" /> + <B value="1989.1" /> + <C value="2.6786" /> + <D value="-0.0000019943" /> + <E value="2" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="417.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5516E-07" /> + <B value="0.71327" /> + <C value="190.48" /> + <D value="-6907.5" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.084176" /> + <B value="-5.3333" /> + <C value="-1.1753" /> + <D value="-0.00094427" /> + <E value="-3.0728E-07" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="553.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2007.9" /> + <B value="1.0403" /> + <C value="2.325E+10" /> + <D value="-1.556E+11" /> + <Tmin units="K" value="417.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.009316" /> + <B value="8.2096" /> + <C value="-3.0266" /> + <D value="0.00040508" /> + <E value="-0.0000054492" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="582.98" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="36724" /> + <B value="544.28" /> + <C value="-0.2504" /> + <D value="0.000036307" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-11.21128" /> + <B value="-5950" /> + <C value="-35.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.277" /> + <B value="3488.9" /> + <C value="-59.687" /> + <Tmin units="K" value="358.41" /> + <Tmax units="K" value="529.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4939" /> + <B value="-0.012328" /> + <Tmin units="K" value="240.65" /> + <Tmax units="K" value="417.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434587" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.276587E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="275.8443" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller 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<group id="2" value="3" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="19" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="123-19-3" /> +<Smiles name="SMILES" value="CCCC(=O)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1059" /> +<CompoundID name="Name" value="3-hexanone" /> +<StructureFormula name="Structure" value="CH3CH2CH2COCH2CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="582.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.378" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="396.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="215" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="217.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.22016" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12343" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.38" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.009E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17930" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06973" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.89E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.777E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.253E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="409200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.11E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.04843" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.492E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.108" /> + <B value="-0.0055955" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="87" /> + <Tmax units="K" value="217.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60844" /> + <B value="0.24303" /> + <C value="582.83" /> + <D value="0.26177" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="582.82" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.4591" /> + <B value="-8520.55" /> + <C value="-13.01531" /> + <D value="9.019631E-06" /> + <E value="2" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="582.82" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.134266E+07" /> + <B value="-0.294625" /> + <C value="1.94188" /> + <D value="-1.96318" /> + <E value="0.653572" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="563.59" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-4123.3" /> + <B value="428.48" /> + <C value="26.855" /> + <D value="-0.35338" /> + <E value="0.0013463" /> + <Tmin units="K" value="12.52" /> + <Tmax units="K" value="140.13" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="185400" /> + <B value="578.77" /> + <C value="3.0261" /> + <D value="0.02276" /> + <E value="-0.000015777" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="108160" /> + <B value="-675.23" /> + <C value="12.973" /> + <D value="-0.000036372" /> + <E value="-1.5789E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21084" /> + <B value="-230.63" /> + <C value="-67.335" /> + <D value="-10006" /> + <E value="-4827.2" /> + <Tmin units="K" value="291.41" /> + <Tmax units="K" value="1863.41" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-3.119" /> + <B value="957.18" /> + <C value="-1.3764" /> + <D value="0.0000033013" /> + <E value="2" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="396.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7969E-07" /> + <B value="0.70065" /> + <C value="200.48" /> + <D value="-7668.6" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0083801" /> + <B value="80.808" /> + <C value="-2.2377" /> + <D value="0.00083175" /> + <E value="-0.0000033028" /> + <Tmin units="K" value="174.85" /> + <Tmax units="K" value="533.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.24291" /> + <B value="0.11759" /> + <C value="-2306.6" /> + <D value="-3681900" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.034741" /> + <B value="-20.897" /> + <C value="-2.185" /> + <D value="-0.0017942" /> + <E value="-3.1071E-07" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="563.59" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="77799" /> + <B value="112.29" /> + <C value="0.72627" /> + <D value="-0.00099092" /> + <E value="3.9161E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-15.27517" /> + <B value="-7300" /> + <C value="-43.8" /> + <Tmin units="K" value="269.15" /> + <Tmax units="K" value="439.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.18" /> + <B value="3255.7" /> + <C value="-59.439" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="520" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2945" /> + <B value="-0.013514" /> + <Tmin units="K" value="217.5" /> + <Tmax units="K" value="396.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.375336" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.921299E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="281.901" /> +<RacketParameter name="Rackett parameter" units="_" value="0.256" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0492727" /> +<SpecificGravity name="Specific gravity" units="_" value="0.819086" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.38" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12343" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5967" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.956" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.38" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17930" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12343" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="19" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="589-38-8" /> +<Smiles name="SMILES" value="CCC(=O)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1060" /> +<CompoundID name="Name" value="2-pentanone" /> +<StructureFormula name="Structure" value="CH3CO(CH2)2CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="561.1" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3690000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.301" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="375.39" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="196.29" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="196.29" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.752347" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10733" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.346" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.618E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18290" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0595" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.592E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.384E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="378600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.062E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9943" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.88E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.184" /> + <B value="-0.0073973" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78.52" /> + <Tmax units="K" value="196.29" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.8193" /> + <B value="0.25958" /> + <C value="561.1" /> + <D value="0.28941" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="561.08" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="92.01772" /> + <B value="-7341.876" /> + <C value="-10.45756" /> + <D value="7.61086E-06" /> + <E value="2" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="561.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.074187E+07" /> + <B value="1.097819" /> + <C value="-1.350154" /> + <D value="0.926065" /> + <E value="-0.25017" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="561.08" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-21075" /> + <B value="1836.3" /> + <C value="-11.412" /> + <D value="0.033399" /> + <E value="-0.0000064676" /> + <Tmin units="K" value="20.74" /> + <Tmax units="K" value="180" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119520" /> + <B value="155.09" /> + <C value="9.2758" /> + <D value="0.0038398" /> + <E value="0.0000015236" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="86927" /> + <B value="-727.52" /> + <C value="12.986" /> + <D value="-0.00023161" /> + <E value="6.926E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25359" /> + <B value="-304.06" /> + <C value="-23.005" /> + <D value="-48839" /> + <E value="104690" /> + <Tmin units="K" value="280.54" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.4812" /> + <B value="921.84" /> + <C value="-0.40943" /> + <D value="6.8984E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="375.46" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.4641E-07" /> + <B value="0.66525" /> + <C value="208.96" /> + <D value="-62.76" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.010889" /> + <B value="-36.658" /> + <C value="-1.2206" /> + <D value="-0.0022413" /> + <E value="-2.5211E-07" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="513.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.017912" /> + <B value="0.4825" /> + <C value="-3887.7" /> + <D value="-1296300" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.03956" /> + <B value="2.1919" /> + <C value="-2.4093" /> + <D value="-0.0008791" /> + <E value="-0.0000010614" /> + <Tmin units="K" value="196.29" /> + <Tmax units="K" value="561.08" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="65152" /> + <B value="75.254" /> + <C value="0.6704" /> + <D value="-0.00090187" /> + <E value="3.5611E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.291" /> + <B value="3150.2" /> + <C value="-52.754" /> + <Tmin units="K" value="339.46" /> + <Tmax units="K" value="503.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.6033" /> + <B value="-0.010188" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="375.46" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.317875" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.001774E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="208.7519" /> +<RacketParameter name="Rackett parameter" units="_" value="0.238" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="108.71" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.042749" /> +<SpecificGravity name="Specific 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id="1" value="2" /> + <group id="2" value="2" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-87-9" /> +<Smiles name="SMILES" value="CC(=O)CCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1062" /> +<CompoundID name="Name" value="2-hexanone" /> +<StructureFormula name="Structure" value="CH3COCH2CH2CH2CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="587" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3320000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.378" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="400.7" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="217.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="217.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.44559" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.161" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1241" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.393" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.093E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17600" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.94E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06973" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.89E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.79826E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.30081E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="417856" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.49E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.06376" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.49E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.083" /> + <B value="-0.0056905" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="86.94" /> + <Tmax units="K" value="217.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.58528" /> + <B value="0.23872" /> + <C value="587.62" /> + <D value="0.26191" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="587.61" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.22606" /> + <B value="-7467.987" /> + <C value="-8.650385" /> + <D value="4.736711E-06" /> + <E value="2" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="587.61" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.140665E+07" /> + <B value="1.724728" /> + <C value="-1.991428" /> + <D value="0.65901" /> + <E value="0.10235" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="568.12" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5223.7" /> + <B value="839.15" /> + <C value="4.7323" /> + <D value="-0.068211" /> + <E value="0.00021333" /> + <Tmin units="K" value="39.76" /> + <Tmax units="K" value="217.69" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="171430" /> + <B value="304.46" /> + <C value="6.7554" /> + <D value="0.010928" /> + <E value="-0.0000044198" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101950" /> + <B value="-647" /> + <C value="12.874" /> + <D value="0.00017699" /> + <E value="-1.3836E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24744" /> + <B value="-284.68" /> + <C value="-57.772" /> + <D value="-30750" /> + <E value="48339" /> + <Tmin units="K" value="293.8" /> + <Tmax units="K" value="1877.53" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.5407" /> + <B value="1129.1" /> + <C value="-0.30673" /> + <D value="6.1273E-07" /> + <E value="2" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="400.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7562E-07" /> + <B value="0.7037" /> + <C value="196.23" /> + <D value="-7085.8" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0056603" /> + <B value="-27.398" /> + <C value="-1.2811" /> + <D value="-0.0017572" /> + <E value="-3.9285E-07" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="400.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.96934" /> + <B value="0.03859" /> + <C value="-1883.3" /> + <D value="-1.1142E+07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0081399" /> + <B value="117.23" /> + <C value="-3.9614" /> + <D value="0.003099" /> + <E value="-0.0000084515" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="568.12" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="76044" /> + <B value="72.344" /> + <C value="0.89264" /> + <D value="-0.0012053" /> + <E value="4.7958E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.044" /> + <B value="3173.6" /> + <C value="-67.224" /> + <Tmin units="K" value="353.76" /> + <Tmax units="K" value="525" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3896" /> + <B value="-0.013212" /> + <Tmin units="K" value="217.35" /> + <Tmax units="K" value="400.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.375336" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.986748E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="276.0277" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0492648" /> +<SpecificGravity name="Specific gravity" units="_" value="0.81617" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.393" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1241" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5967" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.956" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.393" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17600" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1241" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="591-78-6" /> +<Smiles name="SMILES" value="CC(=O)CCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1063" /> +<CompoundID name="Name" value="2-heptanone" /> +<StructureFormula name="Structure" value="CH3CO(CH2)4CH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="611.55" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2920000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="424.05" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="238.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="238.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.54477" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.140675" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.418982" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.498E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17400" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.71E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07996" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.124E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.00453E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.21796E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="456893" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.84E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1875" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.09952E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.5843" /> + <B value="-0.0044928" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="95.26" /> + <Tmax units="K" value="238.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.42296" /> + <B value="0.21673" /> + <C value="611.55" /> + <D value="0.2517" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="611.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="104.1321" /> + <B value="-8934.299" /> + <C value="-12.02629" /> + <D value="6.758209E-06" /> + <E value="2" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="611.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.522658E+07" /> + <B value="0.472207" /> + <C value="0.238382" /> + <D value="-0.54369" /> + <E value="0.222217" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="611.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7238.3" /> + <B value="975.88" /> + <C value="-2.0519" /> + <D value="0.0057069" /> + <E value="-0.000007064" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="238.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="168580" /> + <B value="759.37" /> + <C value="3.3604" /> + <D value="0.023088" /> + <E value="-0.000017848" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="490" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119760" /> + <B value="-702.71" /> + <C value="13.229" /> + <D value="-0.000074262" /> + <E value="-4.5595E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28693" /> + <B value="-334.98" /> + <C value="-80.089" /> + <D value="-38529" /> + <E value="52793" /> + <Tmin units="K" value="305.7" /> + <Tmax units="K" value="1955.78" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.5709" /> + <B value="1186.6" /> + <C value="-0.30187" /> + <D value="0.0000013185" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="424.18" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5766E-07" /> + <B value="0.71212" /> + <C value="201.61" /> + <D value="-8396.4" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.061916" /> + <B value="-162.99" /> + <C value="-0.59984" /> + <D value="-0.0044095" /> + <E value="-0.0000013415" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="424.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="2047.3" /> + <B value="1.0324" /> + <C value="2.297E+10" /> + <D value="7.8096E+08" /> + <Tmin units="K" value="424.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.006816" /> + <B value="130.1" /> + <C value="-4.0853" /> + <D value="0.0033192" /> + <E value="-0.0000084854" /> + <Tmin units="K" value="238.15" /> + <Tmax units="K" value="611.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="53177" /> + <B value="423.37" /> + <C value="-0.032339" /> + <D value="-0.000077198" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-11.272" /> + <B value="-5975" /> + <C value="-35.85" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.063" /> + <B value="3363.5" /> + <C value="-71.468" /> + <Tmin units="K" value="367" /> + <Tmax units="K" value="550" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9476" /> + <B value="-0.010818" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="424.18" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434587" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.34622E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="275.531" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="149.75" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.64789" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0563666" /> +<SpecificGravity name="Specific gravity" units="_" value="0.820117" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.418982" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.140675" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2711" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.496" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.3304" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.418982" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17400" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.140675" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-43-0" /> +<Smiles name="SMILES" value="CC(=O)CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1064" /> +<CompoundID name="Name" value="5-methyl-2-hexanone" /> +<StructureFormula name="Structure" value="CH3CO(CH2)2CH(CH3)2" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="601" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2970000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="417.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="199.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="199.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0241997" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141298" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.434398" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.329E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17740" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07995" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.123E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.04E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.22E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="446000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.1E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8634" /> + <B value="-0.0054919" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.7" /> + <Tmax units="K" value="199.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59436" /> + <B value="0.2568" /> + <C value="601" /> + <D value="0.28571" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="601" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="114.12" /> + <B value="-9180" /> + <C value="-13.613" /> + <D value="0.0000087656" /> + <E value="2" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="601" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.005371E+07" /> + <B value="1.17745" /> + <C value="-0.708374" /> + <D value="-0.221424" /> + <E value="0.184955" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="601" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="195490" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="601" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="125240" /> + <B value="163.14" /> + <C value="9.1111" /> + <D value="0.0074883" /> + <E value="-0.0000035144" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="417.95" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="96832" /> + <B value="-530.6" /> + <C value="12.878" /> + <D value="0.00028483" /> + <E value="-1.1552E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23033" /> + <B value="-274.58" /> + <C value="-81.341" /> + <D value="-10255" /> + <E value="-37295" /> + <Tmin units="K" value="300.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.292" /> + <B value="1388.7" /> + <C value="0.61336" /> + <D value="-0.0000015372" /> + <E value="2" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="417.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.5504E-07" /> + <B value="0.6089" /> + <C value="292.03" /> + <D value="-90.104" /> + <Tmin units="K" value="417.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.18233" /> + <B value="17.124" /> + <C value="-1.0595" /> + <D value="-0.000040298" /> + <E value="-9.9547E-07" /> + <Tmin units="K" value="180.3" /> + <Tmax units="K" value="480.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1467.4" /> + <B value="1.0438" /> + <C value="1.713E+10" /> + <D value="-1.5385E+11" /> + <Tmin units="K" value="417.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010301" /> + <B value="67.628" /> + <C value="-3.3971" /> + <D value="0.0010921" /> + <E value="-0.0000054599" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="601" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="3468.2" /> + <B value="653.98" /> + <C value="-0.36734" /> + <D value="0.000079674" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.70264" /> + <B value="-6550" /> + <C value="-39.3" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.335" /> + <B value="3511.9" /> + <C value="-59.958" /> + <Tmin units="K" value="367.25" /> + <Tmax units="K" value="537.57" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.5869" /> + <B value="-0.015027" /> + <Tmin units="K" value="199.25" /> + <Tmax units="K" value="417.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434528" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.381495E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="266.9142" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="149.75" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0563476" /> +<SpecificGravity name="Specific gravity" units="_" value="0.816947" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.434398" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141298" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2703" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.492" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.434398" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17740" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141298" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-12-3" /> +<Smiles name="SMILES" value="CC(=O)CCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1066" /> +<CompoundID name="Name" value="3,3-dimethyl-2-butanone" /> +<StructureFormula name="Structure" value="(CH3)3CCOCH3" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="567" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3470000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.368" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="379.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="221.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="221.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="14.4334" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.159" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.124869" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.327309" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.643E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06971" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.008E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.905E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.307E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="384400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.133E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.08969" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.4837E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="11.11" /> + <B value="-0.0062798" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="88.46" /> + <Tmax units="K" value="221.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.050005" /> + <B value="0.070782" /> + <C value="567" /> + <D value="0.11676" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="564" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.48771" /> + <B value="-7385.263" /> + <C value="-10.71444" /> + <D value="7.878115E-06" /> + <E value="2" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="565" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0163E+07" /> + <B value="0.36416" /> + <C value="-0.10654" /> + <D value="0.27936" /> + <E value="-0.16414" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="564" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12892" /> + <B value="1715.9" /> + <C value="-11.85" /> + <D value="0.049444" /> + <E value="-0.000066905" /> + <Tmin units="K" value="11.42" /> + <Tmax units="K" value="215.13" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="154180" /> + <B value="195.77" /> + <C value="7.7152" /> + <D value="0.0092036" /> + <E value="-0.0000029177" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="104260" /> + <B value="-866.95" /> + <C value="13.572" /> + <D value="-0.00063607" /> + <E value="2.0716E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21862" /> + <B value="-246.98" /> + <C value="-51.298" /> + <D value="-13508" /> + <E value="12998" /> + <Tmin units="K" value="282" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-19.254" /> + <B value="1373.2" /> + <C value="1.3346" /> + <D value="-0.0000032641" /> + <E value="2" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="379.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.8869E-07" /> + <B value="0.70026" /> + <C value="190.78" /> + <D value="-6542.3" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15399" /> + <B value="9.8963" /> + <C value="-1.0886" /> + <D value="-0.00030883" /> + <E value="-9.2007E-07" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="450" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1744.4" /> + <B value="1.0305" /> + <C value="1.6872E+10" /> + <D value="-1.3896E+11" /> + <Tmin units="K" value="379.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0051063" /> + <B value="135.01" /> + <C value="-4.5681" /> + <D value="0.0055635" /> + <E value="-0.000012777" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="564" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1641.8" /> + <B value="551.82" /> + <C value="-0.27948" /> + <D value="0.000048732" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.806" /> + <B value="2939.8" /> + <C value="-62.476" /> + <Tmin units="K" value="343.57" /> + <Tmax units="K" value="509.87" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2054" /> + <B value="-0.013548" /> + <Tmin units="K" value="221.15" /> + <Tmax units="K" value="379.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.375222" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.702327E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="294.0371" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.91793" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0479897" /> +<SpecificGravity name="Specific gravity" units="_" value="0.810203" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.327309" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.124869" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5952" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.032" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.11079" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.327309" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16920" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.124869" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="18" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-97-8" /> +<Smiles name="SMILES" value="CC(=O)C(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1068" /> +<CompoundID name="Name" value="Diisobutyl ketone" /> +<StructureFormula name="Structure" value="(CH3)2CHCH2COCH2CH(CH3)2" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="620" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.522" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="441.4" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="227" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="227.17" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.249815" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="142.239" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.177418" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.511608" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.614E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1004" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.392E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.576E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.13E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="509000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.31E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.6183" /> + <B value="-0.0037318" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="90.87" /> + <Tmax units="K" value="227.17" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.3783" /> + <B value="0.23231" /> + <C value="620" /> + <D value="0.24664" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="594.59" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="122.1783" /> + <B value="-10064.3" /> + <C value="-14.70184" /> + <D value="8.652147E-06" /> + <E value="2" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="615" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.9161E+07" /> + <B value="-1.6509" /> + <C value="5.8937" /> + <D value="-6.6307" /> + <E value="2.7354" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="615" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="9143.1" /> + <B value="1265" /> + <C value="-2.7426" /> + <D value="0.0078943" /> + <E value="-0.000010141" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="227.17" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85834" /> + <B value="-102.6" /> + <C value="11.702" /> + <D value="0.0033978" /> + <E value="-0.0000021321" /> + <Tmin units="K" value="307.5" /> + <Tmax units="K" value="457.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="118320" /> + <B value="-505.35" /> + <C value="13.11" /> + <D value="0.00028036" /> + <E value="-1.0389E-07" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.35808" /> + <B value="-394.11" /> + <C value="-102.92" /> + <D value="-39523" /> + <E value="59420" /> + <Tmin units="K" value="307.5" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-74.692" /> + <B value="4018.6" /> + <C value="9.6018" /> + <D value="-0.0000061216" /> + <E value="2" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="492" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3916E-07" /> + <B value="0.72063" /> + <C value="190.96" /> + <D value="-7816.5" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.12088" /> + <B value="22.25" /> + <C value="-1.2974" /> + <D value="0.0000088903" /> + <E value="-0.0000012079" /> + <Tmin units="K" value="184.5" /> + <Tmax units="K" value="492" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-380230" /> + <B value="0.02484" /> + <C value="1.3363E+08" /> + <D value="-3.9523E+12" /> + <Tmin units="K" value="441.41" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0094457" /> + <B value="58.092" /> + <C value="-3.5149" /> + <D value="0.0011642" /> + <E value="-0.0000051425" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="615" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7717.8" /> + <B value="827.5" /> + <C value="-0.45679" /> + <D value="0.000095765" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.348" /> + <B value="3706.7" /> + <C value="-63.996" /> + <Tmin units="K" value="373" /> + <Tmax units="K" value="553.76" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.7658" /> + <B value="-0.010524" /> + <Tmin units="K" value="227.17" /> + <Tmax units="K" value="492" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.559462" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.817308E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="287.4344" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="190.79" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0689388" /> +<SpecificGravity name="Specific gravity" units="_" value="0.809782" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.511608" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.177418" /> +<UniquacR name="UNIQUAC r" units="_" value="6.6183" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.568" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.511608" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16450" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.177418" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + <group id="20" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + <group id="20" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + <group id="18" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + <group id="20" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + <group id="19" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-83-8" /> +<Smiles name="SMILES" value="CC(C)CC(=O)CC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1069" /> +<CompoundID name="Name" value="Diisopropyl ketone" /> +<StructureFormula name="Structure" value="(CH3)2CHCOCH(CH3)2" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="582" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3380000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.416" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="397.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="204" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="204.81" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.820585" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.142561" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.404427" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.904E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16330" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.11E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07994" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.122E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.16E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.237E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="427000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.118E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1748" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.095E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.8299" /> + <B value="-0.0059994" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="81.92" /> + <Tmax units="K" value="204.81" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.013793" /> + <B value="0.039842" /> + <C value="582" /> + <D value="0.095675" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="576" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="107.12" /> + <B value="-8385.7" /> + <C value="-12.681" /> + <D value="0.0000089823" /> + <E value="2" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="580" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.205456E+07" /> + <B value="3.802881" /> + <C value="-9.83224" /> + <D value="10.38407" /> + <E value="-3.829124" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="576" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-4606.3" /> + <B value="1087.6" /> + <C value="3.3297" /> + <D value="-0.060174" /> + <E value="0.00019999" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="204.81" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="180230" /> + <B value="-51.129" /> + <C value="8.6687" /> + <D value="0.010407" /> + <E value="-0.0000076786" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="410" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60064" /> + <B value="-502.12" /> + <C value="13.055" /> + <D value="0.00012498" /> + <E value="-3.7343E-08" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26243" /> + <B value="-290.37" /> + <C value="-61.044" /> + <D value="-22979" /> + <E value="26222" /> + <Tmin units="K" value="288" /> + <Tmax units="K" value="1842" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-5.6405" /> + <B value="1129.7" /> + <C value="-1.0122" /> + <D value="0.0000027665" /> + <E value="2" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="397.55" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7015E-07" /> + <B value="0.70572" /> + <C value="193.2" /> + <D value="-7481.9" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.11955" /> + <B value="20.681" /> + <C value="-1.3034" /> + <D value="0.0000051067" /> + <E value="-0.0000013764" /> + <Tmin units="K" value="172.8" /> + <Tmax units="K" value="460" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-9.5076" /> + <B value="-0.0072136" /> + <C value="2380.8" /> + <D value="-7.251E+07" /> + <Tmin units="K" value="397.55" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0095536" /> + <B value="69.06" /> + <C value="-3.5576" /> + <D value="0.0014554" /> + <E value="-0.0000061411" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="576" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-36824" /> + <B value="754.57" /> + <C value="-0.45548" /> + <D value="0.00010732" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.12" /> + <B value="3193.7" /> + <C value="-64.256" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="520" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.6441" /> + <B value="-0.015251" /> + <Tmin units="K" value="204.81" /> + <Tmax units="K" value="397.55" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434469" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.949942E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="305.9995" /> +<RacketParameter name="Rackett parameter" units="_" value="0.262" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.68836" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0550018" /> +<SpecificGravity name="Specific gravity" units="_" value="0.724326" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.404427" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.142561" /> +<UniquacR name="UNIQUAC r" units="_" value="5.0493" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.568" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.95543" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.404427" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16330" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.142561" /> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="18" value="1" /> + </Asog> +<CAS name="CAS number" value="565-80-0" /> +<Smiles name="SMILES" value="CC(C)C(=O)C(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1003" /> +<CompoundID name="Name" value="Propanal" /> +<StructureFormula name="Structure" value="CH3CH2CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="493.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4650000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.223" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.239" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="321.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="193.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="170" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.31328" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="58.0791" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0734076" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.330077" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.6241E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19320" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.41E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03904" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.84E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.874E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.244E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="304700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8580000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.6857E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.081" /> + <B value="-0.012081" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68" /> + <Tmax units="K" value="193.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.81482" /> + <B value="0.2126" /> + <C value="493.15" /> + <D value="0.21277" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="492.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="110.8631" /> + <B value="-6856.828" /> + <C value="-13.8218" /> + <D value="0.0000173391" /> + <E value="2" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="504.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.196909E+07" /> + <B value="1.837694" /> + <C value="-1.953499" /> + <D value="-0.000443949" /> + <E value="0.620394" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="486.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="91450" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="493.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116710" /> + <B value="75.622" /> + <C value="5.752" /> + <D value="0.010877" /> + <E value="0.0000042986" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="350.28" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-181030" /> + <B value="9.3832" /> + <C value="12.233" /> + <D value="0.00079415" /> + <E value="-2.4738E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12887" /> + <B value="-136.56" /> + <C value="-21.224" /> + <D value="-4367.6" /> + <E value="283.41" /> + <Tmin units="K" value="286.25" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.033" /> + <B value="843.41" /> + <C value="-0.14954" /> + <D value="3.8846E-08" /> + <E value="2" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="321.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9173E-07" /> + <B value="0.71905" /> + <C value="111.91" /> + <D value="4618.1" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.020248" /> + <B value="-83.587" /> + <C value="-0.55331" /> + <D value="-0.0042681" /> + <E value="0.0000015626" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="453.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="776.87" /> + <B value="0.94095" /> + <C value="4.8356E+09" /> + <D value="-1.3358E+11" /> + <Tmin units="K" value="321.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.037283" /> + <B value="-60.689" /> + <C value="-1.5611" /> + <D value="-0.0040346" /> + <E value="0.0000015379" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="486.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="34187" /> + <B value="159.05" /> + <C value="0.0057665" /> + <D value="-0.000022543" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.208" /> + <B value="2686.9" /> + <C value="-43.655" /> + <Tmin units="K" value="296.75" /> + <Tmax units="K" value="434" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.7237" /> + <B value="-0.014511" /> + <Tmin units="K" value="170" /> + <Tmax units="K" value="321.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20696" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.303801E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="186.2621" /> +<RacketParameter name="Rackett parameter" units="_" value="0.239" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="67.67" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0279786" /> +<SpecificGravity name="Specific gravity" units="_" value="0.804475" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.330077" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0734076" /> +<UniquacR name="UNIQUAC r" units="_" value="2.5735" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.336" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.255909" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19320" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0734076" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="20" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="123-38-6" /> +<Smiles name="SMILES" value="CCC=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1005" /> +<CompoundID name="Name" value="Butanal" /> +<StructureFormula name="Structure" value="CH3CH2CH2CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="521.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4000000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.263" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="347.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="176.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="176.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.316993" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.1057" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0904328" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.277417" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.185E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18660" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04927" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.07E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.1539E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="344900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.109E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1626" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.3035E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.988" /> + <B value="-0.001057" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="176.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0715" /> + <B value="0.2723" /> + <C value="521.3" /> + <D value="0.27225" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="521.29" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="99.51827" /> + <B value="-7112.269" /> + <C value="-11.7407" /> + <D value="9.521179E-06" /> + <E value="2" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="537.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.118197E+07" /> + <B value="-1.36073" /> + <C value="5.949252" /> + <D value="-7.213209" /> + <E value="2.926745" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="518.23" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="9188.9" /> + <B value="764.82" /> + <C value="-3.4299" /> + <D value="0.018702" /> + <E value="-0.000037326" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="176.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="146790" /> + <B value="-6569.4" /> + <C value="41.653" /> + <D value="-0.01116" /> + <E value="-0.000075065" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="328.29" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84791" /> + <B value="-954.83" /> + <C value="13.167" /> + <D value="-0.00050103" /> + <E value="1.5222E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17145" /> + <B value="-192.91" /> + <C value="-29.941" /> + <D value="-10155" /> + <E value="12958" /> + <Tmin units="K" value="268.6" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-14.207" /> + <B value="1014.9" /> + <C value="0.55992" /> + <D value="-0.0000018129" /> + <E value="2" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="348.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.4037E-07" /> + <B value="0.50713" /> + <C value="464.89" /> + <D value="-11049" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.054171" /> + <B value="0.30189" /> + <C value="-1.9042" /> + <D value="-0.00054405" /> + <E value="-0.0000037387" /> + <Tmin units="K" value="174.95" /> + <Tmax units="K" value="382.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="784.27" /> + <B value="0.98392" /> + <C value="6.406E+09" /> + <D value="-1.3461E+11" /> + <Tmin units="K" value="347.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074594" /> + <B value="191.36" /> + <C value="-4.9677" /> + <D value="0.0077444" /> + <E value="-0.000016096" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="518.23" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="30948" /> + <B value="264.36" /> + <C value="-0.061487" /> + <D value="-0.0000068962" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.929" /> + <B value="2779.4" /> + <C value="-52.488" /> + <Tmin units="K" value="312.85" /> + <Tmax units="K" value="461.32" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4747" /> + <B value="-0.014139" /> + <Tmin units="K" value="176.75" /> + <Tmax units="K" value="348.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.261872" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.31009E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="231.4515" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="88.19" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.4313" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0356078" /> +<SpecificGravity name="Specific gravity" units="_" value="0.806991" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.277417" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0904328" /> +<UniquacR name="UNIQUAC r" units="_" value="3.2479" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.876" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.654" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.277417" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18660" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0904328" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="21" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="21" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="20" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="123-72-8" /> +<Smiles name="SMILES" value="CCCC=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1007" /> +<CompoundID name="Name" value="Pentanal" /> +<StructureFormula name="Structure" value="CH3(CH2)3CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="554" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3500000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.316" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="376.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="190.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="182" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0522823" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.1323" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.107035" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.390803" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.516E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0595" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.2669E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.0711E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="382890" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.5E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.91E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.416" /> + <B value="-0.0086288" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.8" /> + <Tmax units="K" value="182" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.76227" /> + <B value="0.25072" /> + <C value="566.11" /> + <D value="0.27912" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="566.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="92.63614" /> + <B value="-7428.499" /> + <C value="-10.51804" /> + <D value="7.160109E-06" /> + <E value="2" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="566.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.99504E+07" /> + <B value="0.991037" /> + <C value="0.252443" /> + <D value="-1.761713" /> + <E value="0.936026" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="545.88" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-17544" /> + <B value="1682.5" /> + <C value="-12.848" /> + <D value="0.067016" /> + <E value="-0.00013817" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="150" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="156770" /> + <B value="199.89" /> + <C value="4.2571" /> + <D value="0.024547" /> + <E value="-0.000022679" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="424.57" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="101560" /> + <B value="-929.74" /> + <C value="13.391" /> + <D value="-0.0005525" /> + <E value="1.6606E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19709" /> + <B value="-224.42" /> + <C value="-40.148" /> + <D value="-19532" /> + <E value="30096" /> + <Tmin units="K" value="283.05" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.884" /> + <B value="982.07" /> + <C value="-0.00046989" /> + <D value="2.2767E-08" /> + <E value="2" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="376.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.2718E-07" /> + <B value="0.67661" /> + <C value="192.16" /> + <D value="-86.47" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.010965" /> + <B value="-0.28239" /> + <C value="-1.5585" /> + <D value="-0.0012856" /> + <E value="-0.0000013221" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="513.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-3901000" /> + <B value="-0.05461" /> + <C value="1.6551E+09" /> + <D value="-2.4357E+13" /> + <Tmin units="K" value="376.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0058735" /> + <B value="202.77" /> + <C value="-5.1928" /> + <D value="0.0083152" /> + <E value="-0.00001616" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="545.88" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="31485" /> + <B value="357.59" /> + <C value="-0.11667" /> + <D value="0.0000049337" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.106" /> + <B value="3045.8" /> + <C value="-58.174" /> + <Tmin units="K" value="337.15" /> + <Tmax units="K" value="485.24" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3505" /> + <B value="-0.013773" /> + <Tmin units="K" value="182" /> + <Tmax units="K" value="376.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.317875" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.283707E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="299.3623" /> +<RacketParameter name="Rackett parameter" units="_" value="0.264" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="108.71" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.042492" /> +<SpecificGravity name="Specific gravity" units="_" value="0.814463" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.390803" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.107035" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9223" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.416" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.347159" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18440" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.107035" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="21" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="21" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-62-3" /> +<Smiles name="SMILES" value="CCCCC=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1009" /> +<CompoundID name="Name" value="Hexanal" /> +<StructureFormula name="Structure" value="CH3(CH2)4CHO" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="579" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3110000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.369" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="401.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="217.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="217.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.24729" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.159" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.123708" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.439121" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.924E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18150" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06973" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.89E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.4732E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-9.882E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="422140" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.89E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.135951" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.52E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.093" /> + <B value="-0.0058504" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="86.86" /> + <Tmax units="K" value="217.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3196" /> + <B value="0.35571" /> + <C value="579" /> + <D value="0.38551" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="571.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="209.3738" /> + <B value="-12430.59" /> + <C value="-28.59364" /> + <D value="0.0000281667" /> + <E value="2" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="591" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.570251E+07" /> + <B value="-0.000821879" /> + <C value="0.788181" /> + <D value="-0.0470431" /> + <E value="-0.460389" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="571.32" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16038" /> + <B value="1391.2" /> + <C value="-4.6944" /> + <D value="0.002827" /> + <E value="0.000027528" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="214.94" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="175480" /> + <B value="98.975" /> + <C value="6.7267" /> + <D value="0.013876" /> + <E value="-0.0000081365" /> + <Tmin units="K" value="214.94" /> + <Tmax units="K" value="443.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115820" /> + <B value="-867.39" /> + <C value="13.422" /> + <D value="-0.00036658" /> + <E value="7.4569E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23651" /> + <B value="-272.87" /> + <C value="-57.26" /> + <D value="-28587" /> + <E value="42501" /> + <Tmin units="K" value="295.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.85" /> + <B value="1055.4" /> + <C value="0.17945" /> + <D value="-3.4838E-07" /> + <E value="2" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="401.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.6626E-07" /> + <B value="0.71206" /> + <C value="185.2" /> + <D value="-6483.1" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0039289" /> + <B value="-19.957" /> + <C value="-1.3588" /> + <D value="-0.0017925" /> + <E value="-6.0508E-07" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="533.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-5919900" /> + <B value="-0.017833" /> + <C value="2.2842E+09" /> + <D value="-4.7916E+13" /> + <Tmin units="K" value="401.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0098512" /> + <B value="146.83" /> + <C value="-4.2826" /> + <D value="0.0042701" /> + <E value="-0.000009235" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="571.32" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29579" /> + <B value="452.38" /> + <C value="-0.16247" /> + <D value="0.0000084363" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.836" /> + <B value="3074" /> + <C value="-71.172" /> + <Tmin units="K" value="352.15" /> + <Tmax units="K" value="512.29" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.7935" /> + <B value="-0.011421" /> + <Tmin units="K" value="217.15" /> + <Tmax units="K" value="401.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.375336" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.739367E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="296.1391" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="129.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0492739" /> +<SpecificGravity name="Specific gravity" units="_" value="0.821257" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.439121" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.123708" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5967" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.956" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.387184" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18150" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.123708" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="21" value="1" /> + </UnifacVLE> 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volume" units="m3/kmol" value="0.421" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="425.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="230.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="229.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.44979" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="114.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.140287" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.488466" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.314E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17780" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07996" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.124E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.6401E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8.653E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="461380" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.359E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.136E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.6462" /> + <B value="-0.004691" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="91.92" /> + <Tmax units="K" value="230.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53646" /> + <B value="0.24452" /> + <C value="616.81" /> + <D value="0.26981" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="616.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="108.36" /> + <B value="-9179.6" /> + <C value="-12.655" /> + <D value="0.0000073363" /> + <E value="2" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="617" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.244116E+07" /> + <B value="0.224744" /> + <C value="0.949788" /> + <D value="-1.500319" /> + <E value="0.675167" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="596.43" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="11626" /> + <B value="464.04" /> + <C value="9.9687" /> + <D value="-0.0854" /> + <E value="0.0002123" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="210" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="200220" /> + <B value="128.23" /> + <C value="7.474" /> + <D value="0.012008" /> + <E value="-0.0000080423" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="462.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="131660" /> + <B value="-858.87" /> + <C value="13.596" /> + <D value="-0.00041213" /> + <E value="8.8955E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27254" /> + <B value="-318.17" /> + <C value="-77.952" /> + <D value="-41429" /> + <E value="58799" /> + <Tmin units="K" value="308.4" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="8.4077" /> + <B value="475.87" /> + <C value="-3.0758" /> + <D value="0.0000053404" /> + <E value="2" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="425.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4563E-07" /> + <B value="0.72362" /> + <C value="184.89" /> + <D value="-7288.6" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.02754" /> + <B value="-55.074" /> + <C value="-1.243" /> + <D value="-0.0022084" /> + <E value="-0.0000010637" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="553.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1569.2" /> + <B value="1.0102" /> + <C value="1.4874E+10" /> + <D value="2.7536E+11" /> + <Tmin units="K" value="425.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.073851" /> + <B value="-32.28" /> + <C value="-1.708" /> + <D value="-0.0018301" /> + <E value="6.9211E-07" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="596.43" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="28302" /> + <B value="549.96" /> + <C value="-0.22024" /> + <D value="0.000020347" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-7.855" /> + <B value="-4535" /> + <C value="-27.21" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.509" /> + <B value="3688.3" /> + <C value="-56.603" /> + <Tmin units="K" value="364.15" /> + <Tmax units="K" value="535.33" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.691" /> + <B value="-0.010949" /> + <Tmin units="K" value="229.8" /> + <Tmax units="K" value="425.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434587" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.82117E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="339.3681" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="149.75" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0559389" /> +<SpecificGravity name="Specific gravity" units="_" value="0.822566" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.488466" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.140287" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2711" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.496" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.42794" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17780" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.140287" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="21" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="21" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="20" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="21" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="20" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-71-7" /> +<Smiles name="SMILES" value="CCCCCCC=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1403" /> +<CompoundID name="Name" value="Diisopropyl ether" /> +<StructureFormula name="Structure" value="CH3CH(CH3)OCH(CH3)CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="500.05" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.386" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="341.45" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="187.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="187.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.8582" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.175" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141775" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.338683" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.906E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.77E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0719399" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.022E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.18988E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.248E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="382000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.103E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91199" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.70234E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.235" /> + <B value="-0.0060556" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="75.06" /> + <Tmax units="K" value="187.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72527" /> + <B value="0.27594" /> + <C value="500.05" /> + <D value="0.29413" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="483.61" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="109.5333" /> + <B value="-7120.297" /> + <C value="-13.51365" /> + <D value="0.0000143778" /> + <E value="2" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="500.05" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8041E+07" /> + <B value="2.3385" /> + <C value="-5.2086" /> + <D value="5.0367" /> + <E value="-1.6926" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="483.61" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12905" /> + <B value="1581.3" /> + <C value="-8.8913" /> + <D value="0.036008" /> + <E value="-0.000053243" /> + <Tmin units="K" value="10" /> + <Tmax units="K" value="187.77" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="161880" /> + <B value="-2.8879" /> + <C value="7.7638" /> + <D value="0.014551" /> + <E value="-0.000013251" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="341.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69454" /> + <B value="-410.18" /> + <C value="12.642" /> + <D value="0.00044085" /> + <E value="-1.3595E-07" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20132" /> + <B value="-190.66" /> + <C value="-42.523" /> + <D value="5178" /> + <E value="-15257" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.064" /> + <B value="932.47" /> + <C value="-0.38815" /> + <D value="0.0000010323" /> + <E value="2" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="341.45" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.0782E-07" /> + <B value="0.58517" /> + <C value="121.4" /> + <D value="19303" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.067752" /> + <B value="-462.02" /> + <C value="2.3997" /> + <D value="-0.014453" /> + <E value="0.0000029856" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="423.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00010149" /> + <B value="1.0246" /> + <C value="180.97" /> + <D value="93179" /> + <Tmin units="K" value="328.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0092656" /> + <B value="51.562" /> + <C value="-3.4763" /> + <D value="0.0012682" /> + <E value="-0.000007923" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="483.61" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7177.4" /> + <B value="598.8" /> + <C value="-0.32962" /> + <D value="0.000071947" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.907471" /> + <B value="-1950" /> + <C value="-11.7" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.585" /> + <B value="3179.8" /> + <C value="-25.516" /> + <Tmin units="K" value="300.26" /> + <Tmax units="K" value="450" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4668" /> + <B value="-0.015287" /> + <Tmin units="K" value="187.65" /> + <Tmax units="K" value="341.45" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.387973" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.626648E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="281.4279" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.82949" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0513038" /> +<SpecificGravity name="Specific gravity" units="_" value="0.730337" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.338683" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141775" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7421" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.088" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="1.025312" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="-0.033494" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-2.1989" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.338683" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14450" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141775" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="3" value="1" /> + <group id="29" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="3" value="2" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="3" value="1" /> + <group id="26" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-20-3" /> +<Smiles name="SMILES" value="CC(C)OC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1404" /> +<CompoundID name="Name" value="Di-n-butyl ether" /> +<StructureFormula name="Structure" value="(C4H9)2O" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="580.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2380000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.511" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="415.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="177.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="175.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000714135" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.228" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.17041" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.447646" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.797E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15830" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.9E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09192" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.288E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.339E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-8.827E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="481200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.63E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.33492" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.94716E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.3732" /> + <B value="-0.005226" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="70.12" /> + <Tmax units="K" value="177.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.22926" /> + <B value="0.17412" /> + <C value="584.11" /> + <D value="0.21764" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="584.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="95.7043" /> + <B value="-8294.241" /> + <C value="-10.81822" /> + <D value="6.127187E-06" /> + <E value="2" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="584.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.4859E+07" /> + <B value="0.77992" /> + <C value="-0.72383" /> + <D value="0.38094" /> + <E value="-0.025388" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="562.58" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="236620" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="580.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="198760" /> + <B value="65.432" /> + <C value="9.8123" /> + <D value="0.0039694" /> + <E value="8.4178E-07" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152990" /> + <B value="-805.71" /> + <C value="13.605" /> + <D value="-0.00024656" /> + <E value="5.3497E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34998" /> + <B value="-389.07" /> + <C value="-72.95" /> + <D value="-21323" /> + <E value="26825" /> + <Tmin units="K" value="290.5" /> + <Tmax units="K" value="1856.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="20.743" /> + <B value="-83.003" /> + <C value="-4.9404" /> + <D value="0.000004096" /> + <E value="2" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="414.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000002113" /> + <B value="0.66224" /> + <C value="141.56" /> + <D value="6932" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.067128" /> + <B value="2.4703" /> + <C value="-1.3291" /> + <D value="-0.0010011" /> + <E value="-2.5742E-07" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="523.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0036064" /> + <B value="0.57918" /> + <C value="1401.9" /> + <D value="287150" /> + <Tmin units="K" value="280.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01167" /> + <B value="44.906" /> + <C value="-3.3567" /> + <D value="0.00097712" /> + <E value="-0.0000052216" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="562.58" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="34113" /> + <B value="646.38" /> + <C value="-0.25439" /> + <D value="0.000025866" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.921" /> + <B value="3199" /> + <C value="-73.256" /> + <Tmin units="K" value="353.35" /> + <Tmax units="K" value="522.04" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3266" /> + <B value="-0.013047" /> + <Tmin units="K" value="175.3" /> + <Tmax units="K" value="414.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.506519" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.988813E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="246.6962" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="174.89" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.87345" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0666012" /> +<SpecificGravity name="Specific gravity" units="_" value="0.77463" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.447646" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.17041" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0925" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.176" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.06222" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.447646" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15830" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17041" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="6" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="142-96-1" /> +<Smiles name="SMILES" value="CCCCOCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1406" /> +<CompoundID name="Name" value="Di-sec-butyl ether" /> +<StructureFormula name="Structure" value="C2H5(CH3)CHOCH(CH3)C2H5" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="562" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2556000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="394.2" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="173.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="173.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0027863" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.228" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.171577" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.329" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.373E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14950" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0924" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.292E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.609E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.157E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="501000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.9233E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.4542" /> + <B value="-0.0061032" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="69.26" /> + <Tmax units="K" value="173.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.038135" /> + <B value="0.072155" /> + <C value="562" /> + <D value="0.11862" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="559" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="102.5292" /> + <B value="-8146.755" /> + <C value="-11.97808" /> + <D value="8.058954E-06" /> + <E value="2" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="560" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5999E+07" /> + <B value="0.34375" /> + <C value="0.18962" /> + <D value="-0.14755" /> + <E value="-0.0040987" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="559" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="236620" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="562" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="102180" /> + <B value="-37.551" /> + <C value="10.606" /> + <D value="0.0064949" /> + <E value="-0.0000048029" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="420" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94528" /> + <B value="-497.39" /> + <C value="13.241" /> + <D value="0.000057744" /> + <E value="-1.2606E-09" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31867" /> + <B value="-341.87" /> + <C value="-60.467" /> + <D value="-9470.7" /> + <E value="6002.4" /> + <Tmin units="K" value="281" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.318" /> + <B value="1230.4" /> + <C value="-0.20919" /> + <D value="4.9411E-07" /> + <E value="2" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="394.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1864E-07" /> + <B value="0.74861" /> + <C value="137.78" /> + <D value="-4500.8" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.027499" /> + <B value="27.604" /> + <C value="-2.2754" /> + <D value="0.00032105" /> + <E value="-0.0000044406" /> + <Tmin units="K" value="167.7" /> + <Tmax units="K" value="453.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016749" /> + <B value="0.96101" /> + <C value="656.84" /> + <D value="-691.7" /> + <Tmin units="K" value="394.2" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010066" /> + <B value="43.992" /> + <C value="-3.3461" /> + <D value="0.00062354" /> + <E value="-0.0000053912" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="559" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-28426" /> + <B value="952.53" /> + <C value="-0.64748" /> + <D value="0.00017987" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.954" /> + <B value="3141.6" /> + <C value="-61.002" /> + <Tmin units="K" value="350" /> + <Tmax units="K" value="500" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.7138" /> + <B value="-0.01814" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="394.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.509471" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.096626E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="324.9059" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="174.89" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0642045" /> +<SpecificGravity name="Specific gravity" units="_" value="0.769756" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.329" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.171577" /> +<UniquacR name="UNIQUAC r" units="_" value="6.0909" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.168" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.329" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14950" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.171577" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="29" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="2" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="26" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="6863-58-7" /> +<Smiles name="SMILES" value="CCC(C)OC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1407" /> +<CompoundID name="Name" value="Methyl ethyl ether" /> +<StructureFormula name="Structure" value="CH3CH2OCH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="437.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.221" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="280.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.85121" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.096" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08585" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.236" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.594E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15370" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04127" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.19E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.164E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.177E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="308810" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7980000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.81612" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.9314E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.4" /> + <B value="-5.0307E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1195" /> + <B value="0.26367" /> + <C value="437.86" /> + <D value="0.25231" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="437.85" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.84" /> + <B value="-4659.2" /> + <C value="-6.4137" /> + <D value="0.0000057727" /> + <E value="2" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="437.85" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.3679E+08" /> + <B value="9.4948" /> + <C value="-25.655" /> + <D value="28.424" /> + <E value="-11.603" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="423.18" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="106570" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="437.8" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="109050" /> + <B value="-31.645" /> + <C value="7.7783" /> + <D value="0.0084684" /> + <E value="0.0000041202" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="291.87" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60571" /> + <B value="-557.18" /> + <C value="12.079" /> + <D value="0.00048084" /> + <E value="-1.7581E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.11781" /> + <B value="-82.964" /> + <C value="-11.583" /> + <D value="116.91" /> + <E value="-410.44" /> + <Tmin units="K" value="218.9" /> + <Tmax units="K" value="1751.2" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.138" /> + <B value="628.05" /> + <C value="0.042345" /> + <D value="-2.0281E-08" /> + <E value="2" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="300" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9661E-07" /> + <B value="0.6716" /> + <C value="174.02" /> + <D value="-2778.1" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.029003" /> + <B value="34.124" /> + <C value="-1.9356" /> + <D value="0.0010295" /> + <E value="-0.0000079939" /> + <Tmin units="K" value="123.15" /> + <Tmax units="K" value="393.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00021058" /> + <B value="0.94472" /> + <C value="515.36" /> + <D value="8108.3" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010165" /> + <B value="66.837" /> + <C value="-3.7084" /> + <D value="0.0031429" /> + <E value="-0.000012741" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="423.18" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="33324" /> + <B value="178.7" /> + <C value="0.14991" /> + <D value="-0.00027712" /> + <E value="1.1067E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.812" /> + <B value="2153.4" /> + <C value="-48.579" /> + <Tmin units="K" value="265.35" /> + <Tmax units="K" value="393.94" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-5.3262" /> + <B value="-0.012074" /> + <Tmin units="K" value="160" /> + <Tmax units="K" value="300" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.218857" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.502528E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="246.3936" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="72.28999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.44235" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0306623" /> +<SpecificGravity name="Specific gravity" units="_" value="0.705396" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.236" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.08585" /> +<UniquacR name="UNIQUAC r" units="_" value="2.7205" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.476" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.534" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.236" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15370" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.08585" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="540-67-0" /> +<Smiles name="SMILES" value="COCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1408" /> +<CompoundID name="Name" value="Methyl n-propyl ether" /> +<StructureFormula name="Structure" value="CH3OCH2CH2CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="472" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3801000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.274" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.265" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="312.29" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="123.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="133.97" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00289599" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.1216" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1032" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.276999" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.12326E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.14E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0515" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.379E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.108E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="352000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7670000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89511" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.517E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="15.416" /> + <B value="-0.014383" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="53.59" /> + <Tmax units="K" value="133.97" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1427" /> + <B value="0.28927" /> + <C value="472" /> + <D value="0.3185" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="458.24" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.81269" /> + <B value="-4968.626" /> + <C value="-5.703041" /> + <D value="3.962175E-06" /> + <E value="2" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="476.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.425282E+07" /> + <B value="0.586164" /> + <C value="-0.378014" /> + <D value="0.582618" /> + <E value="-0.440041" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="458.24" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-9510.5" /> + <B value="1023.7" /> + <C value="0.15873" /> + <D value="-0.038206" /> + <E value="0.00015489" /> + <Tmin units="K" value="15.99" /> + <Tmax units="K" value="127.29" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="136920" /> + <B value="43.97" /> + <C value="5.0864" /> + <D value="0.024992" /> + <E value="-0.000027384" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="312.2" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93668" /> + <B value="-926.82" /> + <C value="13.189" /> + <D value="-0.0004818" /> + <E value="0.000000144" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17308" /> + <B value="-175.69" /> + <C value="-17.924" /> + <D value="-525.83" /> + <E value="-815.37" /> + <Tmin units="K" value="238.12" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.301" /> + <B value="802.09" /> + <C value="0.054938" /> + <D value="-4.1844E-07" /> + <E value="2" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="312.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0896E-07" /> + <B value="0.78578" /> + <C value="98.829" /> + <D value="-6562.3" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0079788" /> + <B value="3.9001" /> + <C value="-1.4224" /> + <D value="-0.0010693" /> + <E value="-0.0000025315" /> + <Tmin units="K" value="123.15" /> + <Tmax units="K" value="423.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.010718" /> + <B value="0.485" /> + <C value="2083.9" /> + <D value="283110" /> + <Tmin units="K" value="312.2" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012651" /> + <B value="20.99" /> + <C value="-2.9043" /> + <D value="-0.00049586" /> + <E value="-0.0000059519" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="458.24" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="29023" /> + <B value="312.2" /> + <C value="-0.087621" /> + <D value="-0.0000082831" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.939" /> + <B value="2550.9" /> + <C value="-41.081" /> + <Tmin units="K" value="284.01" /> + <Tmax units="K" value="422.21" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3078" /> + <B value="-0.017264" /> + <Tmin units="K" value="133.97" /> + <Tmax units="K" value="312.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.273974" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.964859E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="258.5475" /> +<RacketParameter name="Rackett parameter" units="_" value="0.265" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.72462" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0372251" /> +<SpecificGravity name="Specific gravity" units="_" value="0.733812" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.276999" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1032" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3949" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.016" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-1.6721" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.276999" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15730" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1032" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="557-17-5" /> +<Smiles name="SMILES" value="COCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1409" /> +<CompoundID name="Name" value="Isopropyl butyl ether" /> +<StructureFormula name="Structure" value="C4H9OCH(CH3)2" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="549" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.435" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="378.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="180" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="180" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0337504" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.201" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.155791" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.403229" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.475E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15260" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.24E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08218" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.158E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.269E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.071E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="450200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.22E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.324E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.3504" /> + <B value="-0.0064933" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72" /> + <Tmax units="K" value="180" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.62258" /> + <B value="0.27082" /> + <C value="549" /> + <D value="0.30735" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="549" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.99635" /> + <B value="-7315.405" /> + <C value="-9.426402" /> + <D value="5.236755E-06" /> + <E value="2" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="549" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.2177E+07" /> + <B value="0.38027" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="549" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="210610" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="549" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="200760" /> + <B value="-0.77126" /> + <C value="8.116" /> + <D value="0.0093067" /> + <E value="-0.00000176" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="411.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76973" /> + <B value="-443.41" /> + <C value="12.925" /> + <D value="0.00032949" /> + <E value="-1.1644E-07" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28425" /> + <B value="-304.18" /> + <C value="-51.293" /> + <D value="-5929.1" /> + <E value="1171.2" /> + <Tmin units="K" value="274.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.496" /> + <B value="1171.6" /> + <C value="0.0066892" /> + <D value="-1.6659E-08" /> + <E value="2" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="382.3" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000000176" /> + <B value="0.70157" /> + <C value="181.76" /> + <D value="-5946.4" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.10095" /> + <B value="17.355" /> + <C value="-1.4146" /> + <D value="-0.000082157" /> + <E value="-0.0000014735" /> + <Tmin units="K" value="164.7" /> + <Tmax units="K" value="439.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016013" /> + <B value="0.96562" /> + <C value="574.46" /> + <D value="18419" /> + <Tmin units="K" value="382.3" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0073125" /> + <B value="68.441" /> + <C value="-3.6554" /> + <D value="0.0016795" /> + <E value="-0.0000077692" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="549" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-16950" /> + <B value="793.92" /> + <C value="-0.50277" /> + <D value="0.00012845" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.893" /> + <B value="2954" /> + <C value="-66.624" /> + <Tmin units="K" value="335.37" /> + <Tmax units="K" value="490.74" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4944" /> + <B value="-0.016265" /> + <Tmin units="K" value="180" /> + <Tmax units="K" value="382.3" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.447711" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.086625E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="284.7026" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="154.37" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0580587" /> +<SpecificGravity name="Specific gravity" units="_" value="0.755446" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.403229" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.155791" /> +<UniquacR name="UNIQUAC r" units="_" value="5.4173" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.632" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.403229" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15260" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.155791" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="27" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="29" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="27" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="3" /> + <group id="26" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="1860-27-1" /> +<Smiles name="SMILES" value="CCCCOC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1410" /> +<CompoundID name="Name" value="Methyl isobutyl ether" /> +<StructureFormula name="Structure" value="CH3OCH2CH(CH3)CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="497" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3410000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.329" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="331.7" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.1482" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.121242" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.307786" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.608E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06172" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.88E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.66E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.07E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="381000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.122E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.4" /> + <B value="-2.3039E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.83514" /> + <B value="0.27544" /> + <C value="497" /> + <D value="0.27525" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="497" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="67.83965" /> + <B value="-5584.772" /> + <C value="-6.90156" /> + <D value="5.177794E-06" /> + <E value="2" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="497" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.281E+07" /> + <B value="0.34436" /> + <C value="0.050812" /> + <D value="-0.029168" /> + <E value="0.014527" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="497" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="158590" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="497" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="156890" /> + <B value="481.87" /> + <C value="3.1798" /> + <D value="0.023292" /> + <E value="-0.000015219" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="370" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84480" /> + <B value="-573.48" /> + <C value="12.645" /> + <D value="0.00036001" /> + <E value="-1.6026E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20282" /> + <B value="-209.23" /> + <C value="-25.747" /> + <D value="-401.68" /> + <E value="-2768.2" /> + <Tmin units="K" value="248.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-6.5049" /> + <B value="776.05" /> + <C value="-0.79051" /> + <D value="0.0000029469" /> + <E value="2" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="331.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.7344E-07" /> + <B value="0.65828" /> + <C value="203.42" /> + <D value="-5560.1" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1664" /> + <B value="6.1773" /> + <C value="-1.0308" /> + <D value="-0.0004394" /> + <E value="-9.9213E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="390" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016088" /> + <B value="0.97231" /> + <C value="471.48" /> + <D value="30281" /> + <Tmin units="K" value="331.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010965" /> + <B value="36.367" /> + <C value="-3.3144" /> + <D value="0.00071793" /> + <E value="-0.0000066621" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="497" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="9865.2" /> + <B value="481.23" /> + <C value="-0.22823" /> + <D value="0.000035281" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.621" /> + <B value="3058" /> + <C value="-30.223" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="497" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2832" /> + <B value="-0.016308" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="331.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.330209" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.144609E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="299.032" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0437951" /> +<SpecificGravity name="Specific gravity" units="_" value="0.738166" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.307786" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.121242" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0685" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.552" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.307786" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15100" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.121242" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="625-44-5" /> +<Smiles name="SMILES" value="COCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1411" /> +<CompoundID name="Name" value="Methyl isopropyl ether" /> +<StructureFormula name="Structure" value="CH3OCH(CH3)2" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="464.48" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3762000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.276" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="303.92" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="127.93" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="127.93" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00332352" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="74.1216" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1046" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.26555" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.125E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15160" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.16E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05149" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.53E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.52E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.209E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="338300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5850000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88228" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.5311E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="15.275" /> + <B value="-0.014925" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="51.17" /> + <Tmax units="K" value="127.93" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.82094" /> + <B value="0.24798" /> + <C value="464.48" /> + <D value="0.26184" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="446.77" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="61.57822" /> + <B value="-4874.158" /> + <C value="-6.034163" /> + <D value="5.097159E-06" /> + <E value="2" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="464.48" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.2811E+07" /> + <B value="1.2196" /> + <C value="-2.6572" /> + <D value="3.1706" /> + <E value="-1.3477" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="446.77" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14239" /> + <B value="1522.1" /> + <C value="-10.372" /> + <D value="0.040411" /> + <E value="-0.000026641" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="127.93" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="123760" /> + <B value="190.2" /> + <C value="5.9878" /> + <D value="0.016259" /> + <E value="-0.000010176" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="342.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84263" /> + <B value="-798.1" /> + <C value="12.945" /> + <D value="-0.00018216" /> + <E value="3.6316E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17001" /> + <B value="-169.64" /> + <C value="-16.164" /> + <D value="-375.05" /> + <E value="-728.91" /> + <Tmin units="K" value="232.24" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.884" /> + <B value="730.8" /> + <C value="-0.038881" /> + <D value="2.6764E-07" /> + <E value="2" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="303.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9275E-07" /> + <B value="0.70897" /> + <C value="109.56" /> + <D value="-107.54" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.21567" /> + <B value="5.2547" /> + <C value="-0.85956" /> + <D value="-0.00045627" /> + <E value="-9.7493E-07" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="370" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.3675" /> + <B value="-0.14071" /> + <C value="1446.2" /> + <D value="3030500" /> + <Tmin units="K" value="303.92" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012657" /> + <B value="18.015" /> + <C value="-2.9804" /> + <D value="-0.00052011" /> + <E value="-0.0000057032" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="446.77" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="23278" /> + <B value="335.74" /> + <C value="-0.1205" /> + <D value="0.0000088148" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.025" /> + <B value="2524.7" /> + <C value="-38.36" /> + <Tmin units="K" value="287.35" /> + <Tmax units="K" value="411.34" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.5841" /> + <B value="-0.01794" /> + <Tmin units="K" value="127.93" /> + <Tmax units="K" value="303.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.273919" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.872801E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="268.5273" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="92.81" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0366241" /> +<SpecificGravity name="Specific gravity" units="_" value="0.724137" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.26555" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1046" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3941" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.012" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.26555" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15160" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1046" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="27" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="24" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="598-53-8" /> +<Smiles name="SMILES" value="COC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1428" /> +<CompoundID name="Name" value="Tert-butyl ethyl ether" /> +<StructureFormula name="Structure" value="(CH3)3COCH2CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="512" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3149000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.382" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="345.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="176.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="179.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.880264" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.175" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.138991" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.295672" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.825E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14800" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07194" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.043E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.165E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.217E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="397500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9530000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.96475" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.684E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="10.626" /> + <B value="-0.0074141" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="71.66" /> + <Tmax units="K" value="179.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.74373" /> + <B value="0.27619" /> + <C value="512" /> + <D value="0.30602" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="496.38" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="59.92213" /> + <B value="-5564.171" /> + <C value="-5.601322" /> + <D value="3.389291E-06" /> + <E value="2" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="514" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.5825E+07" /> + <B value="0.349787" /> + <C value="0.137025" /> + <D value="-0.301886" /> + <E value="0.219717" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="496.38" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="184600" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="512" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="135520" /> + <B value="9.8807" /> + <C value="8.6914" /> + <D value="0.01077" /> + <E value="-0.0000076034" /> + <Tmin units="K" value="257" /> + <Tmax units="K" value="377" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78915" /> + <B value="-487.03" /> + <C value="12.843" /> + <D value="0.00025385" /> + <E value="-8.879E-08" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23521" /> + <B value="-254.66" /> + <C value="-30.796" /> + <D value="-1091.5" /> + <E value="-2460.3" /> + <Tmin units="K" value="257" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.011" /> + <B value="1089.8" /> + <C value="0.081011" /> + <D value="-2.1688E-07" /> + <E value="2" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="345.95" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9715E-07" /> + <B value="0.697" /> + <C value="171.3" /> + <D value="-4885.5" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1316" /> + <B value="11.716" /> + <C value="-1.2478" /> + <D value="-0.00024672" /> + <E value="-0.0000012519" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="404.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000058788" /> + <B value="1.0907" /> + <C value="235.7" /> + <D value="33150" /> + <Tmin units="K" value="345.95" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0097534" /> + <B value="59.145" /> + <C value="-3.4319" /> + <D value="0.0013727" /> + <E value="-0.0000078881" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="496.38" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-8811.5" /> + <B value="674.5" /> + <C value="-0.41693" /> + <D value="0.00010398" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.712" /> + <B value="2624.2" /> + <C value="-60.279" /> + <Tmin units="K" value="310" /> + <Tmax units="K" value="453.65" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8175" /> + <B value="-0.016919" /> + <Tmin units="K" value="179.15" /> + <Tmax units="K" value="345.95" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.387974" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.458278E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="308.0571" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0518272" /> +<SpecificGravity name="Specific gravity" units="_" value="0.747248" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.295672" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.138991" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7422" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.172" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.886894" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.04628" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.295672" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14800" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.138991" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="637-92-3" /> +<Smiles name="SMILES" value="CCOC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1430" /> +<CompoundID name="Name" value="Ethyl tert-pentyl ether" /> +<StructureFormula name="Structure" value="C2H5C(CH3)2OC2H5" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="544" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2740000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.435" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="190" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="190" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.729523" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.201" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.152635" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.338192" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.071E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14970" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.14E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08217" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.178E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.324E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.094E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.2E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.32E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.4008" /> + <B value="-0.0061847" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76" /> + <Tmax units="K" value="190" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65888" /> + <B value="0.27797" /> + <C value="544" /> + <D value="0.29227" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="527.26" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="47.12433" /> + <B value="-5006.625" /> + <C value="-3.892102" /> + <D value="0.0000058438" /> + <E value="2" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="546" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.448049E+07" /> + <B value="2.475757" /> + <C value="-5.830862" /> + <D value="5.958177" /> + <E value="-2.135539" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="527.26" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="210610" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="544" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-79604" /> + <B value="-398.25" /> + <C value="15.392" /> + <D value="-0.0067505" /> + <E value="0.0000071337" /> + <Tmin units="K" value="272" /> + <Tmax units="K" value="520" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="119820" /> + <B value="-647.93" /> + <C value="13.251" /> + <D value="-0.00004893" /> + <E value="2.8951E-09" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26473" /> + <B value="-291.19" /> + <C value="-50.413" /> + <D value="-1429" /> + <E value="-7779.1" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.435" /> + <B value="1134.3" /> + <C value="-0.0102" /> + <D value="2.552E-08" /> + <E value="2" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="374.57" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2029E-07" /> + <B value="0.7552" /> + <C value="122.76" /> + <D value="-2833.2" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.13805" /> + <B value="13.252" /> + <C value="-1.2618" /> + <D value="-0.00018101" /> + <E value="-0.0000010967" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="435.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013295" /> + <B value="0.98504" /> + <C value="431.52" /> + <D value="34060" /> + <Tmin units="K" value="374.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012045" /> + <B value="51.27" /> + <C value="-3.2868" /> + <D value="0.00081088" /> + <E value="-0.0000057636" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="527.26" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="2299.7" /> + <B value="719.3" /> + <C value="-0.404" /> + <D value="0.000086601" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.218" /> + <B value="3203.1" /> + <C value="-44.232" /> + <Tmin units="K" value="327.25" /> + <Tmax units="K" value="471.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9477" /> + <B value="-0.015403" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="374.57" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.447652" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.714488E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.6635" /> +<RacketParameter name="Rackett parameter" units="_" value="0.273" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="154.37" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0585327" /> +<SpecificGravity name="Specific gravity" units="_" value="0.76996" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.338192" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.152635" /> +<UniquacR name="UNIQUAC r" units="_" value="5.4166" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.712" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.338192" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14970" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.152635" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="2" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="4" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="919-94-8" /> +<Smiles name="SMILES" value="CCC(C)(C)OCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1447" /> +<CompoundID name="Name" value="Butyl vinyl ether" /> +<StructureFormula name="Structure" value="C4H9OCHCH2" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="540.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3200000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.38362" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="367.131" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="181.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="181.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.134811" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.163" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.130251" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.358" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.806E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16460" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.16955E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0684699" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.71E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.83E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.61974E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="428000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.38E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.10759" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.59144E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.146" /> + <B value="-0.0067994" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.46" /> + <Tmax units="K" value="181.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.51202" /> + <B value="0.22443" /> + <C value="540.5" /> + <D value="0.25269" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="517.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="80.48089" /> + <B value="-6835.53" /> + <C value="-8.641032" /> + <D value="5.192611E-06" /> + <E value="2" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="536" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9857E+07" /> + <B value="1.4054" /> + <C value="-2.9112" /> + <D value="3.3585" /> + <E value="-1.4378" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="536" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="177040" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="540.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="179060" /> + <B value="294.15" /> + <C value="4.464" /> + <D value="0.023293" /> + <E value="-0.000021892" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="366.97" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="70271" /> + <B value="-440.11" /> + <C value="12.531" /> + <D value="0.00054467" /> + <E value="-2.1666E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2416" /> + <B value="-256" /> + <C value="-40.57" /> + <D value="859.83" /> + <E value="-11281" /> + <Tmin units="K" value="268" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.973" /> + <B value="1139.1" /> + <C value="0.44727" /> + <D value="-0.0000011861" /> + <E value="2" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="366.97" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.4315E-08" /> + <B value="0.78571" /> + <C value="41.584" /> + <D value="9100.4" /> + <Tmin units="K" value="366.97" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.13174" /> + <B value="16.987" /> + <C value="-1.2513" /> + <D value="-0.000050242" /> + <E value="-0.000001447" /> + <Tmin units="K" value="160.8" /> + <Tmax units="K" value="420.8" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00002407" /> + <B value="1.1842" /> + <C value="65.04" /> + <D value="40153" /> + <Tmin units="K" value="366.97" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010113" /> + <B value="61.945" /> + <C value="-3.4261" /> + <D value="0.0012947" /> + <E value="-0.0000069057" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="536" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6738" /> + <B value="536.06" /> + <C value="-0.27187" /> + <D value="0.000047059" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.122" /> + <B value="2983.4" /> + <C value="-56.28" /> + <Tmin units="K" value="330.56" /> + <Tmax units="K" value="479.97" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9306" /> + <B value="-0.015656" /> + <Tmin units="K" value="181.15" /> + <Tmax units="K" value="366.97" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.368168" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.438977E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="329.5296" /> +<RacketParameter name="Rackett parameter" units="_" value="0.273" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="131.54" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.78288" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0496357" /> +<SpecificGravity name="Specific gravity" units="_" value="0.791941" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.358" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.130251" /> +<UniquacR name="UNIQUAC r" units="_" value="4.7403" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.192" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.50681" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.358" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16460" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.130251" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="5" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="5" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-34-2" /> +<Smiles name="SMILES" value="CCCCOC=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1461" /> +<CompoundID name="Name" value="Anisole" /> +<StructureFormula name="Structure" value="C6H5OCH3" /> +<Family name="Family" value="62" /> +<CriticalTemperature name="Critical temperature" units="K" value="642.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4180000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.337" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.267" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="426.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="235.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="235.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.44662" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="108.138" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.109167" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.350169" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.719E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06321" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.02E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.8E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.27E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="361000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9600000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.97849" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.6018E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.268" /> + <B value="-0.0057985" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="94.26" /> + <Tmax units="K" value="235.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.67524" /> + <B value="0.24431" /> + <C value="645.61" /> + <D value="0.26239" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="645.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="117.0581" /> + <B value="-9318.991" /> + <C value="-14.12565" /> + <D value="9.850515E-06" /> + <E value="2" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="645.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.1782E+07" /> + <B value="0.29654" /> + <C value="0.81637" /> + <D value="-1.3762" /> + <E value="0.64684" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="624.02" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="25569" /> + <B value="-54.962" /> + <C value="8.9953" /> + <D value="-0.053617" /> + <E value="0.00010624" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="235.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="128070" /> + <B value="-77.615" /> + <C value="10.002" /> + <D value="0.0059631" /> + <E value="-0.0000043683" /> + <Tmin units="K" value="245.2" /> + <Tmax units="K" value="484.2" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-116340" /> + <B value="-170.41" /> + <C value="12.829" /> + <D value="0.00034368" /> + <E value="-1.0767E-07" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24272" /> + <B value="-330.37" /> + <C value="-37.811" /> + <D value="-176890" /> + <E value="557310" /> + <Tmin units="K" value="366.91" /> + <Tmax units="K" value="1760.88" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-16.864" /> + <B value="1572.6" /> + <C value="0.82898" /> + <D value="-2.2828E-07" /> + <E value="2" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="426.73" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7587E-07" /> + <B value="0.71998" /> + <C value="171.18" /> + <D value="1705.8" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15959" /> + <B value="21.142" /> + <C value="-1.1373" /> + <D value="-0.0000023738" /> + <E value="-0.0000009757" /> + <Tmin units="K" value="192.5" /> + <Tmax units="K" value="512.5" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00055356" /> + <B value="0.7624" /> + <C value="342.48" /> + <D value="235670" /> + <Tmin units="K" value="426.73" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01028" /> + <B value="76.185" /> + <C value="-3.3574" /> + <D value="0.001879" /> + <E value="-0.0000062433" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="624.02" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-76587" /> + <B value="835.59" /> + <C value="-0.72557" /> + <D value="0.00024575" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-3.251956" /> + <B value="-2150" /> + <C value="-12.9" /> + <Tmin units="K" value="278.5945" /> + <Tmax units="K" value="448.5945" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.389" /> + <B value="3602.4" /> + <C value="-61.82" /> + <Tmin units="K" value="385.45" /> + <Tmax units="K" value="568.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2274" /> + <B value="-0.012042" /> + <Tmin units="K" value="235.65" /> + <Tmax units="K" value="426.73" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.338527" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.333466E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="361.4017" /> +<RacketParameter name="Rackett parameter" units="_" value="0.267" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="117.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0469574" /> +<SpecificGravity name="Specific gravity" units="_" value="0.999625" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.350169" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.109167" /> +<UniquacR name="UNIQUAC r" units="_" value="4.1667" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.208" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.350169" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20110" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.109167" /> +<UnifacVLE name="UNIFAC" > + <group id="25" value="1" /> + <group id="11" value="1" /> + <group id="10" value="5" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="27" value="1" /> + <group id="10" value="1" /> + <group id="9" value="5" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="25" value="1" /> + <group id="11" value="1" /> + <group id="10" value="5" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="24" value="1" /> + <group id="10" value="1" /> + <group id="9" value="5" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-66-3" /> +<Smiles name="SMILES" value="c1ccccc1(OC)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1319" /> +<CompoundID name="Name" value="Isopropyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCH(CH3)2" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="516.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3495640" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.343881" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="361.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="199.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="199.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.8692" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.132" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.117579" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.542817" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.679E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17150" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06299" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.13E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.817E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.337E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="390200" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8880000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.28" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.658E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.073" /> + <B value="-0.0067629" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.9" /> + <Tmax units="K" value="199.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.7447" /> + <B value="0.38746" /> + <C value="516.15" /> + <D value="0.46246" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="514.51" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="53.596" /> + <B value="-5675.5" /> + <C value="-4.5065" /> + <D value="0.0000012831" /> + <E value="2" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="532" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.852874E+07" /> + <B value="0.139799" /> + <C value="0.87492" /> + <D value="-1.379465" /> + <E value="0.721356" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="514.51" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="156890" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="516.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="131390" /> + <B value="-46.486" /> + <C value="8.1047" /> + <D value="0.013597" /> + <E value="-0.000010999" /> + <Tmin units="K" value="215.75" /> + <Tmax units="K" value="478.8" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49388" /> + <B value="-461.23" /> + <C value="12.886" /> + <D value="-0.00010674" /> + <E value="6.959E-08" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22372" /> + <B value="-237.39" /> + <C value="-36.602" /> + <D value="-8696.2" /> + <E value="11115" /> + <Tmin units="K" value="266" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.895" /> + <B value="1115.7" /> + <C value="-0.084451" /> + <D value="4.8399E-07" /> + <E value="2" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="361.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.7177E-07" /> + <B value="0.62086" /> + <C value="249.31" /> + <D value="-266.55" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.09612" /> + <B value="7.576" /> + <C value="-1.2028" /> + <D value="-0.00070085" /> + <E value="-9.2097E-07" /> + <Tmin units="K" value="161.4" /> + <Tmax units="K" value="421.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-5913400" /> + <B value="-0.12076" /> + <C value="3.6992E+09" /> + <D value="-2.5996E+13" /> + <Tmin units="K" value="361.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0048741" /> + <B value="363.65" /> + <C value="-7.1258" /> + <D value="0.0151" /> + <E value="-0.000025128" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="514.51" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-29200" /> + <B value="680.9" /> + <C value="-0.52361" /> + <D value="0.00016062" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="1200.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.384" /> + <B value="3059.3" /> + <C value="-51.328" /> + <Tmin units="K" value="312.04" /> + <Tmax units="K" value="462.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9628" /> + <B value="-0.015227" /> + <Tmin units="K" value="199.75" /> + <Tmax units="K" value="361.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.337297" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.900063E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="229.2309" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="114.82" /> 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pressure" units="Pa" value="3090000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4128" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="399.12" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="199.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="199.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0816516" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.16" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13251" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.407" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.28E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17670" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.14E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07323" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.049E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.856E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.123E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="442500" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.44E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.09" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.283E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.567" /> + <B value="-0.0057964" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="79.86" /> + <Tmax units="K" value="199.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.13588" /> + <B value="0.1193" /> + <C value="579" /> + <D value="0.16305" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="575.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.42793" /> + <B value="-7625.342" /> + <C value="-10.22284" /> + <D value="8.987208E-06" /> + <E value="2" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="575.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.192574E+07" /> + <B value="1.151594" /> + <C value="0.0889674" /> + <D value="-1.859865" /> + <E value="1.113952" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="575.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="182900" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="579" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="201710" /> + <B value="-19.025" /> + <C value="8.0191" /> + <D value="0.0068889" /> + <E value="0.0000021505" /> + <Tmin units="K" value="202.7" /> + <Tmax units="K" value="461.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92876" /> + <B value="-666.17" /> + <C value="13.432" /> + <D value="-0.00066148" /> + <E value="3.0678E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22835" /> + <B value="-267.19" /> + <C value="-64.731" /> + <D value="-23119" /> + <E value="30658" /> + <Tmin units="K" value="289.5" /> + <Tmax units="K" value="1737" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-17.008" /> + <B value="1461.1" /> + <C value="0.8424" /> + <D value="1.1193E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="399.26" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0488E-07" /> + <B value="0.76809" /> + <C value="52.337" /> + <D value="8271.1" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.04366" /> + <B value="-125.65" /> + <C value="-0.40686" /> + <D value="-0.0059305" /> + <E value="0.0000024167" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="463.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="5.9364E-09" /> + <B value="2.3739" /> + <C value="-402.22" /> + <D value="69606" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="800" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016732" /> + <B value="17.559" /> + <C value="-2.7905" /> + <D value="-0.00064121" /> + <E value="-0.0000029118" /> + <Tmin units="K" value="199.65" /> + <Tmax units="K" value="575.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-22630" /> + <B value="742.91" /> + <C value="-0.55184" /> + <D value="0.0001701" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.114462" /> + <B value="-2550" /> + <C value="-15.3" /> + <Tmin units="K" value="273.0389" /> + <Tmax units="K" value="443.0389" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.225" /> + <B value="3242.2" /> + <C value="-64.854" /> + <Tmin units="K" value="349.03" /> + <Tmax units="K" value="516.07" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.8704" /> + <B value="-0.011433" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="399.26" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.39539" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.229034E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="268.4266" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="135.34" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0528122" /> +<SpecificGravity name="Specific gravity" units="_" value="0.885234" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.407" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13251" /> +<UniquacR name="UNIQUAC r" units="_" value="4.8274" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.196" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.407" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17670" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13251" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="123-86-4" /> +<Smiles name="SMILES" value="CC(=O)OCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1316" /> +<CompoundID name="Name" value="Isobutyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCH2CH(CH3)2" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="561" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.413" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="389.72" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="174.3" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="174.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00622415" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.16" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13387" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.456" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.276E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.24E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07322" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.048E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.93E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.222E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="441000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.24E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.16" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.319E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.68" /> + <B value="-0.0067015" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="69.72" /> + <Tmax units="K" value="174.3" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.40843" /> + <B value="0.20784" /> + <C value="561" /> + <D value="0.21394" /> + <Tmin units="K" value="174.3" /> + <Tmax units="K" value="560.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="28.45261" /> + <B value="-5051.537" /> + <C value="-0.615949" /> + <D value="-1.95606E-06" /> + <E value="2" /> + <Tmin units="K" value="174.3" /> + <Tmax units="K" value="561.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.408651E+07" /> + <B value="1.313221" /> + <C value="-1.992233" /> + <D value="1.203843" /> + <E value="-0.0654865" /> + <Tmin units="K" value="174.3" /> + <Tmax units="K" value="560.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="182900" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="561" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="161610" /> + <B value="660.76" /> + <C value="3.3098" /> + <D value="0.024476" /> + <E value="-0.000019195" /> + <Tmin units="K" value="211.01" /> + <Tmax units="K" value="504.72" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100140" /> + <B value="-654.65" /> + <C value="13.176" /> + <D value="-0.00017464" /> + <E value="3.2068E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1400.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25768" /> + <B value="-273.28" /> + <C value="-54.487" /> + <D value="-16133" /> + <E value="20909" /> + <Tmin units="K" value="280.4" /> + <Tmax units="K" value="1792.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.1351" /> + <B value="566.94" /> + <C value="-0.24427" /> + <D value="-0.0000078548" /> + <E value="2" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="389.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0879E-07" /> + <B value="0.78101" /> + <C value="111.13" /> + <D value="1059.5" /> + <Tmin units="K" value="174.3" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.070874" /> + <B value="405.28" /> + <C value="-7.1892" /> + <D value="0.020474" /> + <E value="-0.000033831" /> + <Tmin units="K" value="168.3" /> + <Tmax units="K" value="448.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.0010112" /> + <B value="0.95292" /> + <C value="-6813.9" /> + <D value="270410" /> + <Tmin units="K" value="389.8" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01526" /> + <B value="26.196" /> + <C value="-3.0206" /> + <D value="0.000089811" /> + <E value="-0.0000040241" /> + <Tmin units="K" value="174.3" /> + <Tmax units="K" value="560.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-4262.4" /> + <B value="646.34" /> + <C value="-0.39482" /> + <D value="0.000090736" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1400.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.532079" /> + <B value="-2800" /> + <C value="-16.8" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.759" /> + <B value="3497.1" /> + <C value="-48.009" /> + <Tmin units="K" value="337.04" /> + <Tmax units="K" value="503.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9833" /> + <B value="-0.011196" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="389.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.395333" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.808274E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="311.4942" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="135.34" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0520369" /> +<SpecificGravity name="Specific gravity" units="_" value="0.877796" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.456" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.13387" /> +<UniquacR name="UNIQUAC r" units="_" value="4.8266" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.192" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.456" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17050" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.13387" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-19-0" /> +<Smiles name="SMILES" value="CC(=O)OCC(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1357" /> +<CompoundID name="Name" value="N-pentyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCH2(CH2)3CH3" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="605.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.442" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.245" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="422.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="202.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="202.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0185761" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.185" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.149382" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.413866" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.772E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17360" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.44E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08346" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.184E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.055E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.035E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="481800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.65E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.089933" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.89405E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.3057" /> + <B value="-0.0050955" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="80.94" /> + <Tmax units="K" value="202.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.12608" /> + <B value="0.12252" /> + <C value="605.15" /> + <D value="0.16886" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="599.9" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="168.7214" /> + <B value="-11229.65" /> + <C value="-22.11732" /> + <D value="0.0000177213" /> + <E value="2" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="600" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.883914E+07" /> + <B value="0.946213" /> + <C value="-0.171734" /> + <D value="-0.730153" /> + <E value="0.419139" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="599.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="208910" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="605.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="162580" /> + <B value="80.092" /> + <C value="8.5511" /> + <D value="0.011513" /> + <E value="-0.0000095523" /> + <Tmin units="K" value="209.3" /> + <Tmax units="K" value="439" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47433" /> + <B value="-339.24" /> + <C value="12.756" /> + <D value="0.0005476" /> + <E value="-2.1862E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34111" /> + <B value="-397.41" /> + <C value="-63.466" /> + <D value="-56487" /> + <E value="116110" /> + <Tmin units="K" value="299" /> + <Tmax units="K" value="1913" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-24.376" /> + <B value="1661.3" /> + <C value="2.1378" /> + <D value="-0.0000051198" /> + <E value="2" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="480" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.6095E-07" /> + <B value="0.57889" /> + <C value="337.64" /> + <D value="-259.28" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.08346" /> + <B value="4.4855" /> + <C value="-1.2866" /> + <D value="-0.00064282" /> + <E value="-6.6262E-07" /> + <Tmin units="K" value="179.4" /> + <Tmax units="K" value="469.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.014827" /> + <B value="0.47704" /> + <C value="-3337.4" /> + <D value="-1003300" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012757" /> + <B value="49.233" /> + <C value="-3.1535" /> + <D value="0.00024702" /> + <E value="-0.000004004" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="599.9" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-18598" /> + <B value="795.27" /> + <C value="-0.51713" /> + <D value="0.00013022" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.762874" /> + <B value="-3450" /> + <C value="-20.7" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.171" /> + <B value="4226.8" /> + <C value="-24.15" /> + <Tmin units="K" value="364.25" /> + <Tmax units="K" value="538.65" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0509" /> + <B value="-0.012995" /> + <Tmin units="K" value="202.35" /> + <Tmax units="K" value="480" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.455324" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.686343E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="249.9046" /> +<RacketParameter name="Rackett parameter" units="_" value="0.245" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="155.86" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0596961" /> +<SpecificGravity name="Specific gravity" units="_" value="0.880404" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.413866" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.149382" /> +<UniquacR name="UNIQUAC r" units="_" value="5.5018" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.736" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.447773" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17360" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.149382" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="628-63-7" /> +<Smiles name="SMILES" value="CC(=O)OCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1321" /> +<CompoundID name="Name" value="Vinyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCHCH2" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="501.45" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4150000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.266" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="345.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="180.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="180.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.70586" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.0892" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0929486" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.529352" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.969E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18580" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.97E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04928" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.26E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.157E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.287E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="334400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5370000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.28" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.95E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.585" /> + <B value="-0.0095513" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.14" /> + <Tmax units="K" value="180.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.80837" /> + <B value="0.2388" /> + <C value="524.34" /> + <D value="0.25151" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="524.33" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-28.90631" /> + <B value="-2451.071" /> + <C value="8.43748" /> + <D value="-0.000014969" /> + <E value="2" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="519.13" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.178411E+07" /> + <B value="1.329393" /> + <C value="-3.127105" /> + <D value="3.542901" /> + <E value="-1.384803" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="501.3" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="115760" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="501.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="104670" /> + <B value="68.241" /> + <C value="7.8309" /> + <D value="0.01301" /> + <E value="-0.00001011" /> + <Tmin units="K" value="213.41" /> + <Tmax units="K" value="389.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50651" /> + <B value="-432.89" /> + <C value="12.118" /> + <D value="0.00048734" /> + <E value="-1.8964E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18283" /> + <B value="-191.61" /> + <C value="-27.209" /> + <D value="-6457.2" /> + <E value="8397.1" /> + <Tmin units="K" value="259.56" /> + <Tmax units="K" value="1890.57" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-20.187" /> + <B value="1398" /> + <C value="1.3362" /> + <D value="8.2076E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="345.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4727E-07" /> + <B value="0.76076" /> + <C value="119.27" /> + <D value="67.359" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.068153" /> + <B value="28.848" /> + <C value="-1.5016" /> + <D value="0.00051317" /> + <E value="-0.0000030057" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="410" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-5281900" /> + <B value="-0.16154" /> + <C value="2.8419E+09" /> + <D value="-1.7045E+13" /> + <Tmin units="K" value="276.09" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0044907" /> + <B value="310.64" /> + <C value="-6.6728" /> + <D value="0.014871" /> + <E value="-0.000027076" /> + <Tmin units="K" value="180.35" /> + <Tmax units="K" value="501.3" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="21072" /> + <B value="300.62" /> + <C value="-0.12074" /> + <D value="0.000010448" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.328" /> + <B value="2885.8" /> + <C value="-51.534" /> + <Tmin units="K" value="301.95" /> + <Tmax units="K" value="447.81" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1171" /> + <B value="-0.012291" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="345.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.261926" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.395338E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="216.355" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="89.68" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0355767" /> +<SpecificGravity name="Specific gravity" units="_" value="0.941" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.351307" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0929486" /> +<UniquacR name="UNIQUAC r" units="_" value="3.2485" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.904" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.351307" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18580" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0929486" /> +<UnifacVLE name="UNIFAC" > + <group id="5" value="1" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="5" value="1" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="5" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="5" value="1" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="5" value="1" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-05-4" /> +<Smiles name="SMILES" value="CC(=O)OC=C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1363" /> +<CompoundID name="Name" value="N-hexyl acetate" /> +<StructureFormula name="Structure" value="CH3COOCH2(CH2)4CH3" /> +<Family name="Family" value="56" /> +<CriticalTemperature name="Critical temperature" units="K" value="623.5" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2410000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.519" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="444.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="192.25" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="192.25" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000851561" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="144.211" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.166008" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.461433" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.16E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17200" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09369" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.319E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.263E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.954E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="520900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.69E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.17" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.505E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.5065" /> + <B value="-0.0055309" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76.9" /> + <Tmax units="K" value="192.25" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.39801" /> + <B value="0.22828" /> + <C value="623.5" /> + <D value="0.26879" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="595.59" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="135.2" /> + <B value="-10778" /> + <C value="-16.633" /> + <D value="0.000010146" /> + <E value="2" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="618" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.6365E+07" /> + <B value="1.3535" /> + <C value="-2.7266" /> + <D value="3.0189" /> + <E value="-1.2516" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="618" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="234920" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="623.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152410" /> + <B value="849.23" /> + <C value="3.575" /> + <D value="0.024024" /> + <E value="-0.000019964" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="444.65" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="74275" /> + <B value="-423.1" /> + <C value="13.088" /> + <D value="0.00020721" /> + <E value="-5.6794E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26575" /> + <B value="-251.71" /> + <C value="-141.73" /> + <D value="30213" /> + <E value="-150230" /> + <Tmin units="K" value="309" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.853" /> + <B value="1437.9" /> + <C value="0.03568" /> + <D value="-1.5887E-07" /> + <E value="2" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="444.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001052" /> + <B value="0.76244" /> + <C value="141.7" /> + <D value="-5217.3" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.076217" /> + <B value="432.06" /> + <C value="-6.6217" /> + <D value="0.014354" /> + <E value="-0.00002134" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="533.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-96.991" /> + <B value="-0.0010535" /> + <C value="51726" /> + <D value="-1.0193E+09" /> + <Tmin units="K" value="444.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016381" /> + <B value="19.416" /> + <C value="-2.8226" /> + <D value="-0.00062558" /> + <E value="-0.000002447" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="618" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-13149" /> + <B value="859.66" /> + <C value="-0.53308" /> + <D value="0.00012944" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.124" /> + <B value="3454.4" /> + <C value="-83.742" /> + <Tmin units="K" value="380.55" /> + <Tmax units="K" value="550.78" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.9193" /> + <B value="-0.015758" /> + <Tmin units="K" value="192.25" /> + <Tmax units="K" value="444.65" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.517431" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.148912E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="253.719" /> +<RacketParameter name="Rackett parameter" units="_" value="0.244" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="176.38" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0672192" /> +<SpecificGravity name="Specific gravity" units="_" value="0.87832" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.461433" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.166008" /> +<UniquacR name="UNIQUAC r" units="_" value="6.1762" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.276" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.539588" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17200" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.166008" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="5" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="142-92-7" /> +<Smiles name="SMILES" value="CCCCCCOC(=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1109" /> +<CompoundID name="Name" value="1-pentanol" /> +<StructureFormula name="Structure" value="CH3(CH2)4OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="588.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3909000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.326" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="411.16" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="194.95" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="195.56" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000345245" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.15" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10863" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.579" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.679E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22520" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67059E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06263" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.98E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.0016E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.46022E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="402501" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9790560" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3176" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.06051E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.8" /> + <B value="7.9473E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="195.56" /> + <Tmax units="K" value="205.06" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54137" /> + <B value="0.21848" /> + <C value="588.15" /> + <D value="0.20812" /> + <Tmin units="K" value="195.56" /> + <Tmax units="K" value="588.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="150.9933" /> + <B value="-11938.85" /> + <C value="-18.59103" /> + <D value="8.735585E-06" /> + <E value="2" /> + <Tmin units="K" value="195.56" /> + <Tmax units="K" value="588.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.1853E+08" /> + <B value="1.9668" /> + <C value="-2.5741" /> + <D value="1.6268" /> + <E value="-0.41037" /> + <Tmin units="K" value="195.56" /> + <Tmax units="K" value="588.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15533" /> + <B value="1421.2" /> + <C value="-4.9071" /> + <D value="-0.013872" /> + <E value="0.00011092" /> + <Tmin units="K" value="21.61" /> + <Tmax units="K" value="195.56" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="151460" /> + <B value="721.52" /> + <C value="-3.5691" /> + <D value="0.059604" /> + <E value="-0.000063767" /> + <Tmin units="K" value="200.14" /> + <Tmax units="K" value="390" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78144" /> + <B value="-573.83" /> + <C value="12.781" /> + <D value="0.00015431" /> + <E value="-6.6745E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24054" /> + <B value="-258.72" /> + <C value="-37.585" /> + <D value="50573" /> + <E value="-237590" /> + <Tmin units="K" value="294.05" /> + <Tmax units="K" value="1871.1" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-29.696" /> + <B value="3126.2" /> + <C value="2.4167" /> + <D value="-0.0000024327" /> + <E value="2" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="420" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9935E-07" /> + <B value="0.70293" /> + <C value="200.97" /> + <D value="-2040.7" /> + <Tmin units="K" value="277.39" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.14679" /> + <B value="201570" /> + <C value="-2097.5" /> + <D value="7.255" /> + <E value="-0.0083973" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="373.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1221.5" /> + <B value="0.95117" /> + <C value="8.0014E+09" /> + <D value="-2.8255E+11" /> + <Tmin units="K" value="324.42" /> + <Tmax units="K" value="990.95" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.066781" /> + <B value="-45.948" /> + <C value="-1.8289" /> + <D value="-0.0013347" /> + <E value="-5.553E-08" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="503.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="45979" /> + <B value="140.41" /> + <C value="0.78405" /> + <D value="-0.0011412" /> + <E value="4.6619E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-13.20079" /> + <B value="-6950" /> + <C value="-41.7" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.459" /> + <B value="3044" /> + <C value="-104.53" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="526.12" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="1.4416" /> + <B value="-0.023533" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="420" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.335285" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.40751E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="309.2331" /> +<RacketParameter name="Rackett parameter" units="_" value="0.262" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.0103" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0436411" /> +<SpecificGravity name="Specific gravity" units="_" value="0.819862" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.579" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10863" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5987" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.208" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.3301" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.579" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22520" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10863" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="71-41-0" /> +<Smiles name="SMILES" value="CCCCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1110" /> +<CompoundID name="Name" value="2-pentanol" /> +<StructureFormula name="Structure" value="CH3(CH2)2CH(OH)CH3" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="552" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.327" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="392.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="200" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="200" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00596587" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.1482" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.109448" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.674371" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.619E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21700" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.39E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06262" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.97E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.138E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.593E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="396400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8480000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.47" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0515E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.7" /> + <B value="4.0224E-17" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.319" /> + <B value="0.3371" /> + <C value="552" /> + <D value="0.32218" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="541.34" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="156.6278" /> + <B value="-11701.22" /> + <C value="-19.61134" /> + <D value="0.0000119964" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="560.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.4515E+07" /> + <B value="0.5603" /> + <C value="0.52669" /> + <D value="-1.3675" /> + <E value="0.83639" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="541.34" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="158590" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="552" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="223900" /> + <B value="2827.9" /> + <C value="-24.806" /> + <D value="0.11426" /> + <E value="-0.00010479" /> + <Tmin units="K" value="276" /> + <Tmax units="K" value="420.22" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81533" /> + <B value="-562.17" /> + <C value="12.749" /> + <D value="0.00015514" /> + <E value="-6.2807E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24133" /> + <B value="-247.23" /> + <C value="-35.04" /> + <D value="43362" /> + <E value="-173350" /> + <Tmin units="K" value="280.15" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-161.5575" /> + <B value="9388.477" /> + <C value="22.02304" /> + <D value="-0.0000121894" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="448.24" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.2586E-07" /> + <B value="0.63457" /> + <C value="242.49" /> + <D value="-572.84" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.29342" /> + <B value="50.682" /> + <C value="-1.2923" /> + <D value="0.0017888" /> + <E value="-0.0000028966" /> + <Tmin units="K" value="165.6" /> + <Tmax units="K" value="435.6" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1300.2" /> + <B value="0.95377" /> + <C value="8.1158E+09" /> + <D value="-2.9211E+11" /> + <Tmin units="K" value="392.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.024272" /> + <B value="-6.3975" /> + <C value="-2.6095" /> + <D value="-0.0005545" /> + <E value="-0.0000026816" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="541.34" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5418.5" /> + <B value="517.97" /> + <C value="-0.28727" /> + <D value="0.000060797" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.96" /> + <B value="-6855" /> + <C value="-41.13" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.365" /> + <B value="2787.1" /> + <C value="-109.05" /> + <Tmin units="K" value="332.74" /> + <Tmax units="K" value="484.45" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="5.5268" /> + <B value="-0.036204" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="448.24" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.335229" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.473307E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="282.3295" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0427674" /> +<SpecificGravity name="Specific gravity" units="_" value="0.813156" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.674371" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.109448" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5979" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.204" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.558707" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21700" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.109448" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="81" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="6032-29-7" /> +<Smiles name="SMILES" value="CCCC(O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1112" /> +<CompoundID name="Name" value="2-methyl-1-butanol" /> +<StructureFormula name="Structure" value="CH3CH2CH(CH3)CH2OH" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="575.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3940000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.329" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="401.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="195" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="195" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000803" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.148" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1083" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.587733" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.437E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22080" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.27E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0593" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.484E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.0209E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.41E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="386900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7430000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.0182" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.062E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.886" /> + <B value="-0.00826" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78" /> + <Tmax units="K" value="195" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.88123" /> + <B value="0.27569" /> + <C value="576.16" /> + <D value="0.26459" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="576.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="169.4054" /> + <B value="-12535.91" /> + <C value="-21.44821" /> + <D value="0.000011664" /> + <E value="2" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="575.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.7446E+08" /> + <B value="5.4789" /> + <C value="-13.886" /> + <D value="15.653" /> + <E value="-6.6531" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="560.91" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5555.3" /> + <B value="806.4" /> + <C value="-0.95225" /> + <D value="0.0022801" /> + <E value="-0.0000033301" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="195" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="64512" /> + <B value="-115.41" /> + <C value="11.54" /> + <D value="0.0018322" /> + <E value="0.0000027168" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="401.85" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76232" /> + <B value="-567.6" /> + <C value="12.811" /> + <D value="0.000074113" /> + <E value="-1.3012E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17011" /> + <B value="-182.68" /> + <C value="-48.25" /> + <D value="18476" /> + <E value="-142510" /> + <Tmin units="K" value="287.7" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="0.00893998" /> + <B value="2796.534" /> + <C value="-2.732303" /> + <D value="0.0000087109" /> + <E value="2" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="453.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000000189" /> + <B value="0.70643" /> + <C value="185.92" /> + <D value="-6046.6" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.080313" /> + <B value="-215.29" /> + <C value="-0.17577" /> + <D value="-0.0076457" /> + <E value="0.000003672" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="401.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1262.3" /> + <B value="0.94565" /> + <C value="7.7547E+09" /> + <D value="-2.8418E+11" /> + <Tmin units="K" value="401.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.06667" /> + <B value="21.081" /> + <C value="-2.2968" /> + <D value="-0.00031727" /> + <E value="-8.1113E-07" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="555.38" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1715" /> + <B value="532.87" /> + <C value="-0.30305" /> + <D value="0.000069112" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-15.47" /> + <B value="-7815" /> + <C value="-46.89" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.051" /> + <B value="2696.4" /> + <C value="-119.16" /> + <Tmin units="K" value="345.65" /> + <Tmax units="K" value="515.34" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="4.7162" /> + <B value="-0.0329" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="453.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.316767" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.171827E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="341.643" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="3.2374" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0430983" /> +<SpecificGravity name="Specific gravity" units="_" value="0.823885" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.587733" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1083" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5979" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.204" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-6.2448" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.587733" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22080" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1083" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="81" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="137-32-6" /> +<Smiles name="SMILES" value="OCC(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1113" /> +<CompoundID name="Name" value="2,2-dimethyl-1-propanol" /> +<StructureFormula name="Structure" value="(CH3)3CCH2OH" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="552.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4078000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.327" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.29" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="386.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="328.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="328.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="8050" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.1482" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1255" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.595013" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.388E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19040" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.47E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06261" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.17E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.021E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.4E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="370000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3500000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1247" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.061E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.9642" /> + <B value="-0.0024076" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="242.1" /> + <Tmax units="K" value="328.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.88741" /> + <B value="0.29" /> + <C value="552.7" /> + <D value="0.28571" /> + <Tmin units="K" value="328.15" /> + <Tmax units="K" value="552.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="192.4683" /> + <B value="-12413.62" /> + <C value="-25.59931" /> + <D value="0.0000246643" /> + <E value="2" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="552.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.5224E+07" /> + <B value="-1.2435" /> + <C value="2.138" /> + <D value="0.13988" /> + <E value="-0.73989" /> + <Tmin units="K" value="274.2" /> + <Tmax units="K" value="552.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="2.6373E+07" /> + <B value="-380330" /> + <C value="2052.3" /> + <D value="-4.8887" /> + <E value="0.004351" /> + <Tmin units="K" value="242.1" /> + <Tmax units="K" value="328.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="124850" /> + <B value="368.96" /> + <C value="4.9094" /> + <D value="0.027472" /> + <E value="-0.00002893" /> + <Tmin units="K" value="294.4" /> + <Tmax units="K" value="386.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="72294.67" /> + <B value="-550.0374" /> + <C value="12.86817" /> + <D value="0.000039202" /> + <E value="-1.255351E-08" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22295" /> + <B value="-222.2" /> + <C value="-30.28" /> + <D value="12264" /> + <E value="-130500" /> + <Tmin units="K" value="276.35" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.693" /> + <B value="3446.8" /> + <C value="-0.71456" /> + <D value="0.0000011322" /> + <E value="2" /> + <Tmin units="K" value="328.15" /> + <Tmax units="K" value="386.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000021696" /> + <B value="0.15612" /> + <C value="1926.2" /> + <D value="5137.4" /> + <Tmin units="K" value="328.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.11602" /> + <B value="10.416" /> + <C value="-1.227" /> + <D value="-0.00033355" /> + <E value="-0.00000113" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="435" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="1.2842E-07" /> + <B value="1.9773" /> + <C value="-61.933" /> + <D value="2946" /> + <Tmin units="K" value="386.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0041579" /> + <B value="905.49" /> + <C value="-11.129" /> + <D value="0.02249" /> + <E value="-0.000027579" /> + <Tmin units="K" value="327.15" /> + <Tmax units="K" value="552.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="56025" /> + <B value="298.25" /> + <C value="-0.0082083" /> + <D value="-0.000042003" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.2" /> + <B value="-4175" /> + <C value="-25.05" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.192" /> + <B value="2694.4" /> + <C value="-107.63" /> + <Tmin units="K" value="333.15" /> + <Tmax units="K" value="490.57" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="3.1165" /> + <B value="-0.028526" /> + <Tmin units="K" value="328.15" /> + <Tmax units="K" value="386.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.335173" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.678278E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="418.8277" /> +<RacketParameter name="Rackett parameter" units="_" value="0.29" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="113.33" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="2.4275" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0437982" /> +<SpecificGravity name="Specific gravity" units="_" value="0.735646" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.595013" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1255" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5972" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.284" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-4.9571" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.595013" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19040" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1255" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-84-3" /> +<Smiles name="SMILES" value="OCC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1114" /> +<CompoundID name="Name" value="1-hexanol" /> +<StructureFormula name="Structure" value="CH3(CH2)5OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="611.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3510000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.381" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.263" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="430.44" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="228.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="228.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0295499" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.177" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12519" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.58" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.144E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21830" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0728599" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.033E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.18E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.344E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="440000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.54E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.34" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.67439E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.939" /> + <B value="-0.00020832" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="238.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.12172" /> + <B value="0.11263" /> + <C value="611.4" /> + <D value="0.13194" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="610.3" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="140.4065" /> + <B value="-11996.05" /> + <C value="-16.8497" /> + <D value="6.25688E-06" /> + <E value="2" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="610.3" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.9912E+07" /> + <B value="1.0345" /> + <C value="-0.71214" /> + <D value="0.038869" /> + <E value="0.22103" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="610.3" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19775" /> + <B value="1482.2" /> + <C value="-5.3111" /> + <D value="0.0052486" /> + <E value="0.000017593" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="200" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-13352" /> + <B value="695.57" /> + <C value="4.4864" /> + <D value="0.026504" /> + <E value="-0.000025444" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="93733" /> + <B value="-618.92" /> + <C value="13.098" /> + <D value="-0.000028541" /> + <E value="-8.6478E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28103" /> + <B value="-313.61" /> + <C value="-50.106" /> + <D value="92563" /> + <E value="-384560" /> + <Tmin units="K" value="305.15" /> + <Tmax units="K" value="1955.7" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-78.019" /> + <B value="5186.5" /> + <C value="9.8395" /> + <D value="-0.0000094042" /> + <E value="2" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.3121E-07" /> + <B value="0.66402" /> + <C value="127.06" /> + <D value="17987" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.09203" /> + <B value="1297.6" /> + <C value="-15.712" /> + <D value="0.045447" /> + <E value="-0.000056017" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="575" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-2143900" /> + <B value="-0.092957" /> + <C value="1.682E+08" /> + <D value="-1.0339E+13" /> + <Tmin units="K" value="290.96" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035783" /> + <B value="66.822" /> + <C value="-3.0656" /> + <D value="0.00092964" /> + <E value="-0.000002544" /> + <Tmin units="K" value="228.55" /> + <Tmax units="K" value="610.3" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="56405" /> + <B value="141.84" /> + <C value="0.99233" /> + <D value="-0.0014257" /> + <E value="5.8077E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.45024" /> + <B value="-6650" /> + <C value="-39.9" /> + <Tmin units="K" value="279.15" /> + <Tmax units="K" value="449.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.645" /> + <B value="2705.5" /> + <C value="-133.98" /> + <Tmin units="K" value="369.19" /> + <Tmax units="K" value="550.02" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="1.3202" /> + <B value="-0.022361" /> + <Tmin units="K" value="243.15" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.393259" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.718511E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="325.8963" /> +<RacketParameter name="Rackett parameter" units="_" value="0.263" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0505795" /> +<SpecificGravity name="Specific gravity" units="_" value="0.822536" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.58" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12519" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2731" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.748" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.58" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21830" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12519" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-27-3" /> +<Smiles name="SMILES" value="CCCCCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1125" /> +<CompoundID name="Name" value="1-heptanol" /> +<StructureFormula name="Structure" value="CH3(CH2)6OH" /> +<Family name="Family" value="27" /> +<CriticalTemperature name="Critical temperature" units="K" value="631.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3150000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.435" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="449.81" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="239.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="239.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0117728" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.203" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.14195" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.582" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.38E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21540" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0830899" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.168E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.32E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.253E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="480000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.322E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.1804" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.2887E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.68" /> + <B value="1.2716E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="248.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53584" /> + <B value="0.24833" /> + <C value="632.61" /> + <D value="0.25556" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="632.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="251.8216" /> + <B value="-17683.63" /> + <C value="-33.48375" /> + <D value="0.000017626" /> + <E value="2" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="632.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.173181E+08" /> + <B value="1.489028" /> + <C value="-2.632241" /> + <D value="3.547284" /> + <E value="-1.892409" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="611.89" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-12012" /> + <B value="1881.5" /> + <C value="-12.305" /> + <D value="0.047146" /> + <E value="-0.000063007" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="239.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-85727" /> + <B value="742.02" /> + <C value="4.7157" /> + <D value="0.026441" /> + <E value="-0.000025674" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="460" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="106760" /> + <B value="-598.85" /> + <C value="13.165" /> + <D value="0.000054117" /> + <E value="-4.1018E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.37446" /> + <B value="-455.4" /> + <C value="-40.107" /> + <D value="86814" /> + <E value="-437570" /> + <Tmin units="K" value="312" /> + <Tmax units="K" value="1735.9" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-78.864" /> + <B value="5896.7" /> + <C value="9.4721" /> + <D value="-3.3466E-07" /> + <E value="2" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="465.1" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.5718E-07" /> + <B value="0.65021" /> + <C value="248.54" /> + <D value="12.534" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.090359" /> + <B value="1107.5" /> + <C value="-13.417" /> + <D value="0.037115" /> + <E value="-0.000045589" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="573.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.060066" /> + <B value="0.28898" /> + <C value="-3437.9" /> + <D value="-1686200" /> + <Tmin units="K" value="449.45" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.043165" /> + <B value="-13.275" /> + <C value="-2.2347" /> + <D value="-0.0011614" /> + <E value="-3.9773E-07" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="611.89" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="65975" /> + <B value="149.85" /> + <C value="1.1826" /> + <D value="-0.0016895" /> + <E value="6.8694E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-11.03" /> + <B value="-5875" /> + <C value="-35.25" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.467" /> + <B value="2769.6" /> + <C value="-139.94" /> + <Tmin units="K" value="379.55" /> + <Tmax units="K" value="563.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="1.6144" /> + <B value="-0.022444" /> + <Tmin units="K" value="239.15" /> + <Tmax units="K" value="465.1" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.453119" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.086625E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.6932" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.53641" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0577626" /> +<SpecificGravity name="Specific gravity" units="_" value="0.726944" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.582" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.14195" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2731" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.748" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.4631" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.582" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21540" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.14195" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="15" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="14" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="15" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="6" /> + <group id="14" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-70-6" /> +<Smiles name="SMILES" value="OCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1241" /> +<CompoundID name="Name" value="1,4-butanediol" /> +<StructureFormula name="Structure" value="HO(CH2)4OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="667" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4880000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.297" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="501.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="293.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="293.05" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.437872" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.121" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0888513" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.17696" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.582E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="28850" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.31E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.057" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.32E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.267E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.78E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="381000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.63E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.1" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.2801E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.325" /> + <B value="-0.0054395" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="117.22" /> + <Tmax units="K" value="293.05" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.87669" /> + <B value="0.26038" /> + <C value="667" /> + <D value="0.18382" /> + <Tmin units="K" value="293.05" /> + <Tmax units="K" value="667" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="273.87" /> + <B value="-20688" /> + <C value="-36.39" /> + <D value="0.000020662" /> + <E value="2" /> + <Tmin units="K" value="293.05" /> + <Tmax units="K" value="667" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.835E+07" /> + <B value="0.2441" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="293.05" /> + <Tmax units="K" value="667" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="13695" /> + <B value="403.81" /> + <C value="2.0198" /> + <D value="-0.012355" /> + <E value="0.000021703" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="293.05" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-147300" /> + <B value="-151.29" /> + <C value="13.013" /> + <D value="0.00082927" /> + <E value="-4.8483E-07" /> + <Tmin units="K" value="290" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78857" /> + <B value="-613.48" /> + <C value="12.793" /> + <D value="-0.00013274" /> + <E value="6.7309E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.047517" /> + <B value="224.57" /> + <C value="-206.02" /> + <D value="728640" /> + <E value="-3209200" /> + <Tmin units="K" value="333" /> + <Tmax units="K" value="1833" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-135.2818" /> + <B value="9167.078" /> + <C value="18.06409" /> + <D value="-0.0000115446" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="501.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.0592E-07" /> + <B value="0.79673" /> + <C value="195.38" /> + <D value="-19182" /> + <Tmin units="K" value="293.05" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.17847" /> + <B value="-272.57" /> + <C value="-0.42428" /> + <D value="-0.0080796" /> + <E value="0.0000034419" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="501.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-0.69878" /> + <B value="0.86746" /> + <C value="-2810400" /> + <D value="-7.1005E+07" /> + <Tmin units="K" value="500" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.16365" /> + <B value="1.8545" /> + <C value="-1.4959" /> + <D value="-0.00012211" /> + <E value="-5.0965E-07" /> + <Tmin units="K" value="293.05" /> + <Tmax units="K" value="667" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7294.7" /> + <B value="466.9" /> + <C value="-0.2818" /> + <D value="0.000069184" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.49" /> + <B value="-10000" /> + <C value="-95.7" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.877" /> + <B value="5782.7" /> + <C value="-67.663" /> + <Tmin units="K" value="408.15" /> + <Tmax units="K" value="588.27" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="4.9232" /> + <B value="-0.026397" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="501.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.304068" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.240152E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="345.8955" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="98.92" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0406687" /> +<SpecificGravity name="Specific gravity" units="_" value="1.021037" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.17696" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0888513" /> +<UniquacR name="UNIQUAC r" units="_" value="4.6976" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.56" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.17696" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="28850" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0888513" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + <group id="15" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="4" /> + <group id="14" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="4" /> + <group id="15" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="4" /> + <group id="15" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="4" /> + <group id="14" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-63-4" /> +<Smiles name="SMILES" value="OCCCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1801" /> +<CompoundID name="Name" value="Methyl mercaptan" /> +<StructureFormula name="Structure" value="CH3SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="470" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7230000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.145" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="279.11" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="150.18" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="150.18" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.14785" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="48.109" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05552" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.15" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.606E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19470" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.07E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02848" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.39E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.26E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-9920000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="255000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5904000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89544" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.1517E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="27.366" /> + <B value="-0.020311" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="60.07" /> + <Tmax units="K" value="150.18" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.954" /> + <B value="0.28171" /> + <C value="470" /> + <D value="0.28737" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="453.12" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="115.1598" /> + <B value="-6300.053" /> + <C value="-14.66478" /> + <D value="0.0000195265" /> + <E value="2" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="469.95" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.221375E+07" /> + <B value="-0.00310105" /> + <C value="0.657759" /> + <D value="-0.0249162" /> + <E value="-0.340052" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="469.95" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-10842" /> + <B value="883.79" /> + <C value="1.0741" /> + <D value="-0.071254" /> + <E value="0.00032202" /> + <Tmin units="K" value="14.96" /> + <Tmax units="K" value="150" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="87318" /> + <B value="-59222" /> + <C value="550.29" /> + <D value="-1.6599" /> + <E value="0.001702" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="298.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38535" /> + <B value="-588.35" /> + <C value="11.232" /> + <D value="0.00044782" /> + <E value="-1.6363E-07" /> + <Tmin units="K" value="100" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.086994" /> + <B value="-107.34" /> + <C value="-7.9703" /> + <D value="-15.158" /> + <E value="-109.37" /> + <Tmin units="K" value="235" /> + <Tmax units="K" value="1880" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.947" /> + <B value="607.01" /> + <C value="-0.26447" /> + <D value="0.0000011807" /> + <E value="2" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="279.11" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9969E-07" /> + <B value="0.74097" /> + <C value="130.67" /> + <D value="-839.04" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.011242" /> + <B value="-11.424" /> + <C value="-1.1701" /> + <D value="-0.0017729" /> + <E value="-0.0000012043" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="279.11" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000024689" /> + <B value="1.1702" /> + <C value="4.7184" /> + <D value="35466" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01346" /> + <B value="41.423" /> + <C value="-3.0112" /> + <D value="0.0013607" /> + <E value="-0.000009249" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="469.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34247" /> + <B value="10.917" /> + <C value="0.21543" /> + <D value="-0.00026706" /> + <E value="1.0044E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.379" /> + <B value="2532.6" /> + <C value="-21.919" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="419.46" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1431" /> + <B value="-0.015082" /> + <Tmin units="K" value="150.18" /> + <Tmax units="K" value="279.11" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.150999" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.759988E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="268.0997" /> +<RacketParameter name="Rackett parameter" units="_" value="0.268" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="48.04" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.4449" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0220648" /> +<SpecificGravity name="Specific gravity" units="_" value="0.863192" /> +<UniquacR name="UNIQUAC r" units="_" value="1.877" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.676" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="0.529899" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0.141244" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.7511" /> +<UnifacVLE name="UNIFAC" > + <group id="60" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="60" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="59" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="74-93-1" /> +<Smiles name="SMILES" value="CS" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1803" /> +<CompoundID name="Name" value="N-propyl mercaptan" /> +<StructureFormula name="Structure" value="CH3CH2CH2SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="536" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4520000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.254" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="340.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="159.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0651025" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="76.1606" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0911676" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.225" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.88328E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18020" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.17E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04894" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.1E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.75E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2700000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="336400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5477000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.82526" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.345E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.174" /> + <B value="-0.011629" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="63.98" /> + <Tmax units="K" value="159.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.98491" /> + <B value="0.2613" /> + <C value="536.61" /> + <D value="0.28105" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="536.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.44938" /> + <B value="-6196.556" /> + <C value="-9.018418" /> + <D value="0.0000073391" /> + <E value="2" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="536.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.183879E+07" /> + <B value="-0.0306824" /> + <C value="1.010385" /> + <D value="-0.640892" /> + <E value="-0.0194755" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="516.78" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15951" /> + <B value="1376.4" /> + <C value="-8.0131" /> + <D value="0.022215" /> + <E value="8.4808E-07" /> + <Tmin units="K" value="18.62" /> + <Tmax units="K" value="136.69" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="104970" /> + <B value="204.83" /> + <C value="8.2793" /> + <D value="0.0048108" /> + <E value="0.0000020317" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="440" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69258" /> + <B value="-718.05" /> + <C value="12.587" /> + <D value="-0.000090812" /> + <E value="1.349E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16509" /> + <B value="-214.88" /> + <C value="-18.784" /> + <D value="-1765.2" /> + <E value="1192.4" /> + <Tmin units="K" value="266.5" /> + <Tmax units="K" value="1599" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.6328" /> + <B value="806.3" /> + <C value="-0.3609" /> + <D value="0.0000011977" /> + <E value="2" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="340.87" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.0609E-07" /> + <B value="0.72623" /> + <C value="217.41" /> + <D value="-10810" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.061115" /> + <B value="3.3836" /> + <C value="-1.3478" /> + <D value="-0.00049487" /> + <E value="-0.0000016211" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="340.87" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0088953" /> + <B value="0.51444" /> + <C value="2337.9" /> + <D value="345110" /> + <Tmin units="K" value="340.87" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0074449" /> + <B value="194.68" /> + <C value="-5.0277" /> + <D value="0.0075386" /> + <E value="-0.000015012" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="516.78" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="18723" /> + <B value="294.36" /> + <C value="-0.1308" /> + <D value="0.000019418" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-5.047" /> + <B value="-2970" /> + <C value="-17.82" /> + <Tmin units="K" value="270" /> + <Tmax units="K" value="440" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.949" /> + <B value="2807" /> + <C value="-42.818" /> + <Tmin units="K" value="322.03" /> + <Tmax units="K" value="477.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3587" /> + <B value="-0.015176" /> + <Tmin units="K" value="159.95" /> + <Tmax units="K" value="340.87" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.260086" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.842493E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="289.6357" /> +<RacketParameter name="Rackett parameter" units="_" value="0.264" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="83.03201" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.09328" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0359885" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84534" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.225" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0911676" /> +<UniquacR name="UNIQUAC r" units="_" value="3.2265" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.756" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.326" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.225" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18020" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0911676" /> +<UnifacVLE name="UNIFAC" > + <group id="61" value="1" /> + <group id="1" value="1" /> + <group id="2" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="15" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="61" value="1" /> + <group id="1" value="1" /> + <group id="2" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="60" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-03-9" /> +<Smiles name="SMILES" value="CCCS" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1804" /> +<CompoundID name="Name" value="Tert-butyl mercaptan" /> +<StructureFormula name="Structure" value="C(CH3)3SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="530" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4060000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.307" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.283" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="337.37" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="274.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="274.42" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7907.71" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.1872" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.113524" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.191395" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.185E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15790" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05915" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.45E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.096E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1006000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="338000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2482000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89359" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.9396E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.536" /> + <B value="-0.0047128" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="109.7" /> + <Tmax units="K" value="274.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.89711" /> + <B value="0.27544" /> + <C value="530" /> + <D value="0.31359" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="530" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="107.5154" /> + <B value="-7030.549" /> + <C value="-13.1586" /> + <D value="0.0000127338" /> + <E value="2" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="530" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.3137E+07" /> + <B value="1.4502" /> + <C value="-2.4713" /> + <D value="2.4297" /> + <E value="-0.95458" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="530" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19552" /> + <B value="2145.8" /> + <C value="-26.593" /> + <D value="0.17311" /> + <E value="-0.00034631" /> + <Tmin units="K" value="12.35" /> + <Tmax units="K" value="176.87" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="154160" /> + <B value="506.03" /> + <C value="1.848" /> + <D value="0.027991" /> + <E value="-0.000021961" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81989" /> + <B value="-677.66" /> + <C value="12.907" /> + <D value="-0.00021031" /> + <E value="4.8543E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15748" /> + <B value="-135.94" /> + <C value="-33.617" /> + <D value="1896.4" /> + <E value="-6191.8" /> + <Tmin units="K" value="262" /> + <Tmax units="K" value="1834" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.3337" /> + <B value="1214.8" /> + <C value="-0.59208" /> + <D value="0.0000022318" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="337.37" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.9123E-07" /> + <B value="0.6395" /> + <C value="316.74" /> + <D value="-8533.3" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.031454" /> + <B value="-260.91" /> + <C value="0.599" /> + <D value="-0.0079027" /> + <E value="0.0000031638" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="337.37" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.032499" /> + <B value="0.31482" /> + <C value="1562.3" /> + <D value="775320" /> + <Tmin units="K" value="337.37" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.003175" /> + <B value="737.78" /> + <C value="-10.123" /> + <D value="0.022698" /> + <E value="-0.000032367" /> + <Tmin units="K" value="274.26" /> + <Tmax units="K" value="530" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="11171" /> + <B value="439.34" /> + <C value="-0.24387" /> + <D value="0.000049974" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.422" /> + <B value="-2740" /> + <C value="-16.44" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="445" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.619" /> + <B value="2629" /> + <C value="-48.233" /> + <Tmin units="K" value="318.35" /> + <Tmax units="K" value="476.97" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3141" /> + <B value="-0.013773" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="337.37" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.315937" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.725508E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="367.8072" /> +<RacketParameter name="Rackett parameter" units="_" value="0.283" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.489" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.862" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0427884" /> +<SpecificGravity name="Specific gravity" units="_" value="0.80482" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.191395" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.113524" /> +<UniquacR name="UNIQUAC r" units="_" value="4.3543" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.912" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.2573" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.191395" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15790" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.113524" /> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<CAS name="CAS number" value="75-66-1" /> +<Smiles name="SMILES" value="CC(C)(C)S" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1805" /> +<CompoundID name="Name" value="Isobutyl mercaptan" /> +<StructureFormula name="Structure" value="(CH3)2CHCH2SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="557" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3900000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.307" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.268" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="361.64" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="128.31" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="128.3" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="4.75023E-06" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.1872" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.108751" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.25" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.455E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17240" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.1E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05916" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.4528E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.694E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6100000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="362840" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4982300" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.91991" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.949E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.835" /> + <B value="-0.012799" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="51.32" /> + <Tmax units="K" value="128.31" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.97433" /> + <B value="0.28543" /> + <C value="557" /> + <D value="0.30684" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="536.33" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.36165" /> + <B value="-7005.04" /> + <C value="-10.97315" /> + <D value="8.971409E-06" /> + <E value="2" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="559" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.696233E+07" /> + <B value="0.280539" /> + <C value="0.393074" /> + <D value="-0.340509" /> + <E value="0.0160184" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="536.33" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14787" /> + <B value="1720.7" /> + <C value="-15.027" /> + <D value="0.082237" /> + <E value="-0.00013773" /> + <Tmin units="K" value="12.41" /> + <Tmax units="K" value="128.31" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="113680" /> + <B value="117.72" /> + <C value="9.1822" /> + <D value="0.0046628" /> + <E value="2.8876E-09" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="470" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83649" /> + <B value="-694.35" /> + <C value="12.849" /> + <D value="-0.00014111" /> + <E value="3.1023E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.19029" /> + <B value="-182.14" /> + <C value="-34.378" /> + <D value="-7197.6" /> + <E value="12309" /> + <Tmin units="K" value="271.5" /> + <Tmax units="K" value="1629" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.885" /> + <B value="935.58" /> + <C value="0.015703" /> + <D value="-1.4837E-10" /> + <E value="2" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="361.64" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.5691E-08" /> + <B value="0.8336" /> + <C value="119.56" /> + <D value="-8012" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.03575" /> + <B value="3.5477" /> + <C value="-1.4952" /> + <D value="-0.00050318" /> + <E value="-0.0000017356" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="361.64" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00014532" /> + <B value="0.98673" /> + <C value="557.5" /> + <D value="22542" /> + <Tmin units="K" value="361.64" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.019478" /> + <B value="11.024" /> + <C value="-2.7575" /> + <D value="-0.00056011" /> + <E value="-0.0000029228" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="536.33" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="18204" /> + <B value="396.93" /> + <C value="-0.19558" /> + <D value="0.000034612" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.932" /> + <B value="2967.3" /> + <C value="-46.193" /> + <Tmin units="K" value="338.12" /> + <Tmax units="K" value="500" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0171" /> + <B value="-0.018678" /> + <Tmin units="K" value="128.31" /> + <Tmax units="K" value="361.64" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.315992" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.112178E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="317.7267" /> +<RacketParameter name="Rackett parameter" units="_" value="0.268" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="101.556" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.55718" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0427712" /> +<SpecificGravity name="Specific gravity" units="_" value="0.83847" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.25" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.108751" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9001" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.292" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.2753" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.25" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17240" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.108751" /> +<UnifacVLE name="UNIFAC" > + <group id="61" value="1" /> + <group id="3" value="1" /> + <group id="1" value="2" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="61" value="1" /> + <group id="3" value="1" /> + <group id="1" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="60" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="513-44-0" /> +<Smiles name="SMILES" value="CC(C)CS" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1806" /> +<CompoundID name="Name" value="Sec-butyl mercaptan" /> +<StructureFormula name="Structure" value="CH3CH2CH(SH)CH3" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="551" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3970000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.307" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="358.13" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="133.01" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="133.01" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000339902" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.1872" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10943" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.25" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.362E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17000" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.17E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05916" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.45E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.66E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="5200000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="366730" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6477000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.85933" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.95E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.628" /> + <B value="-0.011085" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="53.21" /> + <Tmax units="K" value="133.02" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.81743" /> + <B value="0.26237" /> + <C value="554.01" /> + <D value="0.28149" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="554" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="85.20348" /> + <B value="-6580.804" /> + <C value="-9.568603" /> + <D value="0.0000075683" /> + <E value="2" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="554" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.567571E+07" /> + <B value="0.16352" /> + <C value="0.885588" /> + <D value="-1.131485" /> + <E value="0.438377" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="531.84" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14348" /> + <B value="1684.2" /> + <C value="-14.306" /> + <D value="0.073175" /> + <E value="-0.00012364" /> + <Tmin units="K" value="12.44" /> + <Tmax units="K" value="133.02" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="132220" /> + <B value="286.96" /> + <C value="6.629" /> + <D value="0.011753" /> + <E value="-0.0000059086" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="470" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85634" /> + <B value="-697.09" /> + <C value="12.792" /> + <D value="-0.00003836" /> + <E value="-5.0229E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15286" /> + <B value="-191.11" /> + <C value="-37.033" /> + <D value="3742.9" /> + <E value="-12255" /> + <Tmin units="K" value="270.5" /> + <Tmax units="K" value="1623" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.718" /> + <B value="953.76" /> + <C value="0.15985" /> + <D value="-4.5581E-07" /> + <E value="2" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="358.13" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.4539E-08" /> + <B value="0.83594" /> + <C value="117.21" /> + <D value="-7872.1" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.032852" /> + <B value="4.221" /> + <C value="-1.5207" /> + <D value="-0.0004702" /> + <E value="-0.0000018598" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="358.13" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.97519" /> + <B value="-0.11286" /> + <C value="1130.7" /> + <D value="3149700" /> + <Tmin units="K" value="358.13" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016327" /> + <B value="13.06" /> + <C value="-2.6627" /> + <D value="-0.0011001" /> + <E value="-0.0000030132" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="531.84" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="22301" /> + <B value="378.69" /> + <C value="-0.16891" /> + <D value="0.000025206" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.77" /> + <B value="-2825" /> + <C value="-16.95" /> + <Tmin units="K" value="270" /> + <Tmax units="K" value="440" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.911" /> + <B value="2934.9" /> + <C value="-45.402" /> + <Tmin units="K" value="332.43" /> + <Tmax units="K" value="490" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.1814" /> + <B value="-0.018144" /> + <Tmin units="K" value="133.02" /> + <Tmax units="K" value="358.13" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.315992" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.031073E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.1555" /> +<RacketParameter name="Rackett parameter" units="_" value="0.271" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="111.786" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.042761" /> +<SpecificGravity name="Specific gravity" units="_" value="0.83338" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.25" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10943" /> +<UniquacR name="UNIQUAC r" units="_" value="4.1276" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.604" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.25" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17000" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10943" /> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="2" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<CAS name="CAS number" value="513-53-1" /> +<Smiles name="SMILES" value="CC(S)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1807" /> +<CompoundID name="Name" value="N-hexyl mercaptan" /> +<StructureFormula name="Structure" value="CH3(CH2)5SH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="622" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3025000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.412" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.245" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="424.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="192.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="192.62" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0130959" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="118.24" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141006" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.369" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.252E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17450" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.17E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07963" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.12E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.292E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.77E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="454600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.801E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.03043" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.176E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.9499" /> + <B value="-0.0064569" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="77.05" /> + <Tmax units="K" value="192.62" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60827" /> + <B value="0.26212" /> + <C value="623.01" /> + <D value="0.27785" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="623" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="102.0208" /> + <B value="-8530.272" /> + <C value="-11.91139" /> + <D value="8.521739E-06" /> + <E value="2" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="623" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.053718E+07" /> + <B value="0.532372" /> + <C value="-0.222059" /> + <D value="0.0696209" /> + <E value="-0.00101028" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="600.35" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19026" /> + <B value="1622.7" /> + <C value="-5.5711" /> + <D value="-0.0016101" /> + <E value="0.00005357" /> + <Tmin units="K" value="16.73" /> + <Tmax units="K" value="186.33" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="168110" /> + <B value="243.92" /> + <C value="7.741" /> + <D value="0.0099925" /> + <E value="-0.0000054522" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="510" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="116170" /> + <B value="-711.75" /> + <C value="13.18" /> + <D value="-0.000044297" /> + <E value="1.0562E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28791" /> + <B value="-359.98" /> + <C value="-70.803" /> + <D value="-33240" /> + <E value="54069" /> + <Tmin units="K" value="311.5" /> + <Tmax units="K" value="1991.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-35.723" /> + <B value="1823.3" /> + <C value="4.0853" /> + <D value="-0.0000098564" /> + <E value="2" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="425.81" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.7616E-08" /> + <B value="0.85134" /> + <C value="101.57" /> + <D value="-4277.1" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.076932" /> + <B value="5.5076" /> + <C value="-1.3601" /> + <D value="-0.00033003" /> + <E value="-0.000001155" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="425.81" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.090806" /> + <B value="0.27994" /> + <C value="4707" /> + <D value="1982000" /> + <Tmin units="K" value="425.81" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.043732" /> + <B value="-13.608" /> + <C value="-2.1183" /> + <D value="-0.001643" /> + <E value="5.7805E-08" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="600.35" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="23098" /> + <B value="542.53" /> + <C value="-0.23254" /> + <D value="0.000032568" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.988" /> + <B value="3419.8" /> + <C value="-64.357" /> + <Tmin units="K" value="373.83" /> + <Tmax units="K" value="555.05" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0571" /> + <B value="-0.013495" /> + <Tmin units="K" value="192.62" /> + <Tmax units="K" value="425.81" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.432645" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.508354E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="256.863" /> +<RacketParameter name="Rackett parameter" units="_" value="0.245" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="137.185" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0570385" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84617" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.369" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141006" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2497" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.369" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17450" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141006" /> +<UnifacVLE name="UNIFAC" > + <group id="61" value="1" /> + <group id="1" value="1" /> + <group id="2" value="4" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="55" value="1" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="1" /> + <group id="2" value="5" /> + <group id="15" value="1" /> + </GCmethod> +<Umr name="UMR" > + <group id="61" value="1" /> + <group id="1" value="1" /> + <group id="2" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="60" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-31-9" /> +<Smiles name="SMILES" value="CCCCCCS" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1813" /> +<CompoundID name="Name" value="Methyl ethyl sulfide" /> +<StructureFormula name="Structure" value="CH3SC2H5" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="533" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4260000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.26" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="339.8" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="167.24" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="167.23" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.224563" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="76.163" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09102" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.208" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.846E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18010" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04837" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.89E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.93E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.19E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="332100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9761000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.78709" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.3531E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="16.219" /> + <B value="-0.012123" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66.89" /> + <Tmax units="K" value="167.23" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.067" /> + <B value="0.27102" /> + <C value="533" /> + <D value="0.29364" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="533" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="84.44792" /> + <B value="-6287.173" /> + <C value="-9.497514" /> + <D value="8.101952E-06" /> + <E value="2" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="533" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.1014E+07" /> + <B value="1.045" /> + <C value="-1.3834" /> + <D value="1.1914" /> + <E value="-0.41055" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="533" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-19284" /> + <B value="1609.7" /> + <C value="-10.685" /> + <D value="0.036633" /> + <E value="-0.000038883" /> + <Tmin units="K" value="17.79" /> + <Tmax units="K" value="161.43" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="128430" /> + <B value="1340.2" /> + <C value="-7.9347" /> + <D value="0.062009" /> + <E value="-0.00006022" /> + <Tmin units="K" value="147.21" /> + <Tmax units="K" value="339.8" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65018" /> + <B value="-602.45" /> + <C value="12.269" /> + <D value="0.00023938" /> + <E value="-9.0299E-08" /> + <Tmin units="K" value="273.16" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12321" /> + <B value="-136.78" /> + <C value="-37.817" /> + <D value="13559" /> + <E value="-38648" /> + <Tmin units="K" value="266.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.137" /> + <B value="871.68" /> + <C value="0.048227" /> + <D value="-1.2198E-07" /> + <E value="2" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="339.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5396E-07" /> + <B value="0.76205" /> + <C value="156.76" /> + <D value="-5273.3" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.050172" /> + <B value="-1.1207" /> + <C value="-1.3208" /> + <D value="-0.00082247" /> + <E value="-0.0000013076" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="339.8" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0034168" /> + <B value="0.62158" /> + <C value="1811.6" /> + <D value="162180" /> + <Tmin units="K" value="339.8" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010255" /> + <B value="52.377" /> + <C value="-3.2511" /> + <D value="0.0012494" /> + <E value="-0.0000074687" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="533" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="23414" /> + <B value="242.67" /> + <C value="0.067098" /> + <D value="-0.00024012" /> + <E value="1.1017E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.758" /> + <B value="2662.3" /> + <C value="-51.408" /> + <Tmin units="K" value="321.07" /> + <Tmax units="K" value="475.25" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.5661" /> + <B value="-0.014639" /> + <Tmin units="K" value="167.23" /> + <Tmax units="K" value="339.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.257003" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.286005E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="236.7143" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="83.45" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.02863" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0358611" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84695" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.208" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09102" /> +<UniquacR name="UNIQUAC r" units="_" value="3.1885" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.756" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.36781" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.208" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18010" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.09102" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="102" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="102" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="123" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="624-89-5" /> +<Smiles name="SMILES" value="CSCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1814" /> +<CompoundID name="Name" value="Methyl n-propyl sulfide" /> +<StructureFormula name="Structure" value="CH3SCH2CH2CH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="552" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.322" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="368.69" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="160.17" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="160.17" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00425588" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.1872" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.107699" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.356915" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.373E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17710" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0586" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.24E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.19E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.793E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="371700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9912000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.01" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.962E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="13.682" /> + <B value="-0.010678" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="64.07" /> + <Tmax units="K" value="160.17" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.528" /> + <B value="0.35328" /> + <C value="552" /> + <D value="0.39953" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="543.69" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.78969" /> + <B value="-6786.538" /> + <C value="-9.267875" /> + <D value="6.742312E-06" /> + <E value="2" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="565" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.460643E+07" /> + <B value="0.610381" /> + <C value="0.183873" /> + <D value="-0.864255" /> + <E value="0.448129" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="543.69" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13278" /> + <B value="1215" /> + <C value="-0.30808" /> + <D value="-0.046796" /> + <E value="0.00019076" /> + <Tmin units="K" value="16.47" /> + <Tmax units="K" value="150.37" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="140680" /> + <B value="477.81" /> + <C value="3.8109" /> + <D value="0.020949" /> + <E value="-0.000014877" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="368.69" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="76201" /> + <B value="-575.5" /> + <C value="12.472" /> + <D value="0.00030373" /> + <E value="-1.0224E-07" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.08111" /> + <B value="-68.911" /> + <C value="-77.365" /> + <D value="58267" /> + <E value="-161420" /> + <Tmin units="K" value="282.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.683" /> + <B value="983.43" /> + <C value="0.11996" /> + <D value="-4.1262E-07" /> + <E value="2" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="368.69" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.4928E-08" /> + <B value="0.89154" /> + <C value="78.07" /> + <D value="-5628.6" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.062059" /> + <B value="3.0814" /> + <C value="-1.3629" /> + <D value="-0.00055214" /> + <E value="-0.0000012783" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="368.69" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0023304" /> + <B value="0.67586" /> + <C value="1803.3" /> + <D value="153300" /> + <Tmin units="K" value="368.69" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0070237" /> + <B value="92.745" /> + <C value="-3.8705" /> + <D value="0.0035687" /> + <E value="-0.000010748" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="543.69" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="16136" /> + <B value="391.22" /> + <C value="-0.18441" /> + <D value="0.000032898" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.984" /> + <B value="3002.5" /> + <C value="-51.221" /> + <Tmin units="K" value="331.82" /> + <Tmax units="K" value="479.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9627" /> + <B value="-0.015623" /> + <Tmin units="K" value="160.17" /> + <Tmax units="K" value="368.69" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.312895" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.469994E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="278.4399" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="101.501" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0423566" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84676" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.356915" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.107699" /> +<UniquacR name="UNIQUAC r" units="_" value="3.8629" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.296" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.273669" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17710" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.107699" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="102" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="102" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="123" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="3877-15-4" /> +<Smiles name="SMILES" value="CSCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1815" /> +<CompoundID name="Name" value="Methyl t-butyl sulfide" /> +<StructureFormula name="Structure" value="CH3SC(CH3)3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="585" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.37" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="372.048" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="190.84" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="190.84" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.818336" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="104.214" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12697" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.107514" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.509E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16230" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06881" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.209E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7400000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8414000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.67" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.558E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="11.206" /> + <B value="-0.0073401" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76.34" /> + <Tmax units="K" value="190.84" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0025324" /> + <B value="0.015967" /> + <C value="585" /> + <D value="0.080614" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="570" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="84.46516" /> + <B value="-6786.586" /> + <C value="-9.396892" /> + <D value="6.668285E-06" /> + <E value="2" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="570" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.776086E+07" /> + <B value="2.156989" /> + <C value="-4.009149" /> + <D value="3.630339" /> + <E value="-1.236406" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="570" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-8544.9" /> + <B value="1449.1" /> + <C value="-8.766" /> + <D value="0.039746" /> + <E value="-0.000061947" /> + <Tmin units="K" value="20.74" /> + <Tmax units="K" value="180.54" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="141210" /> + <B value="178.65" /> + <C value="7.6994" /> + <D value="0.011393" /> + <E value="-0.0000080501" /> + <Tmin units="K" value="189.96" /> + <Tmax units="K" value="372.05" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="87862" /> + <B value="-573.15" /> + <C value="12.832" /> + <D value="0.000097962" /> + <E value="-4.8038E-08" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2108" /> + <B value="-261.12" /> + <C value="-41.45" /> + <D value="-6872.1" /> + <E value="24062" /> + <Tmin units="K" value="330.2" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.768" /> + <B value="996.37" /> + <C value="0.0046964" /> + <D value="-1.0865E-08" /> + <E value="2" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="372.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4934E-07" /> + <B value="0.74231" /> + <C value="170.99" /> + <D value="-8263.5" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.049324" /> + <B value="-5.479" /> + <C value="-1.3559" /> + <D value="-0.00091706" /> + <E value="-9.5073E-07" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="372.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016838" /> + <B value="0.95767" /> + <C value="599.31" /> + <D value="12993" /> + <Tmin units="K" value="372.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.025531" /> + <B value="-17.805" /> + <C value="-2.276" /> + <D value="-0.0022145" /> + <E value="-2.4544E-07" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="570" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7260" /> + <B value="545.25" /> + <C value="-0.30907" /> + <D value="0.000066341" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.736" /> + <B value="2954" /> + <C value="-51.303" /> + <Tmin units="K" value="351.19" /> + <Tmax units="K" value="510.13" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.2409" /> + <B value="-0.01354" /> + <Tmin units="K" value="190.84" /> + <Tmax units="K" value="372.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.3701" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.475542E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="338.2028" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="118.727" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0497028" /> +<SpecificGravity name="Specific gravity" units="_" value="0.82938" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.107514" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12697" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5358" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.912" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.233365" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16230" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12697" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="102" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="102" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="122" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="6163-64-0" /> +<Smiles name="SMILES" value="CSC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1816" /> +<CompoundID name="Name" value="Methyl t-pentyl sulfide" /> +<StructureFormula name="Structure" value="CH3SC(CH3)(CH3)C2H5" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="632" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3130000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.412" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.259" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="401.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="195" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="195" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0547032" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="118.24" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141236" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.283554" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.988E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16850" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07904" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.113E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.374E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.884E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="422900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8320000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.171E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.916" /> + <B value="-0.0063564" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78" /> + <Tmax units="K" value="195" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59566" /> + <B value="0.25918" /> + <C value="632" /> + <D value="0.28571" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="632" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="71.41151" /> + <B value="-7073.516" /> + <C value="-7.244729" /> + <D value="3.628693E-06" /> + <E value="2" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="632" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.4045E+07" /> + <B value="0.37325" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="632" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-20380" /> + <B value="1924" /> + <C value="-10.285" /> + <D value="0.022612" /> + <E value="0.00003528" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="150" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="181970" /> + <B value="283.58" /> + <C value="5.3016" /> + <D value="0.020294" /> + <E value="-0.000016827" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="474" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="109660" /> + <B value="-656.23" /> + <C value="13.164" /> + <D value="-0.000084618" /> + <E value="-5.7336E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28156" /> + <B value="-377.98" /> + <C value="-67.102" /> + <D value="-17004" /> + <E value="6836.4" /> + <Tmin units="K" value="316" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.248" /> + <B value="1169.1" /> + <C value="-0.00088104" /> + <D value="1.198E-09" /> + <E value="2" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="423" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.9322E-08" /> + <B value="0.79515" /> + <C value="142.11" /> + <D value="-9151.1" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.059845" /> + <B value="-0.6973" /> + <C value="-1.3681" /> + <D value="-0.00062696" /> + <E value="-0.0000008708" /> + <Tmin units="K" value="155" /> + <Tmax units="K" value="423" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00014528" /> + <B value="0.96627" /> + <C value="637.8" /> + <D value="13351" /> + <Tmin units="K" value="423" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0084476" /> + <B value="63" /> + <C value="-3.4305" /> + <D value="0.0011072" /> + <E value="-0.0000054381" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="632" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="2393.4" /> + <B value="652.33" /> + <C value="-0.3793" /> + <D value="0.000081492" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.825" /> + <B value="3408.7" /> + <C value="-56.194" /> + <Tmin units="K" value="402" /> + <Tmax units="K" value="563" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0728" /> + <B value="-0.013528" /> + <Tmin units="K" value="195" /> + <Tmax units="K" value="423" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.429177" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.023997E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="318.7935" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="136.778" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0566345" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84466" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.283554" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141236" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2102" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.452" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.283554" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16850" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141236" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="102" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="2" value="1" /> + <group id="4" value="1" /> + <group id="102" value="1" /> + </Umr> +<CAS name="CAS number" value="13286-92-5" /> +<Smiles name="SMILES" value="CSC(C)(C)CC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1817" /> +<CompoundID name="Name" value="Di-n-propyl sulfide" /> +<StructureFormula name="Structure" value="CH3CH2CH2SCH2CH2CH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="608" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3080000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.412" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="415.978" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="170.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="170.44" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000440358" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="118.24" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141918" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.374042" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.089E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07906" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.094E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.254E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.15E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="447000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.214E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.1801E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="10.099" /> + <B value="-0.0074068" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68.18" /> + <Tmax units="K" value="170.44" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.66296" /> + <B value="0.27313" /> + <C value="608" /> + <D value="0.29224" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="584.97" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="149.6373" /> + <B value="-10251.56" /> + <C value="-19.3067" /> + <D value="0.0000171365" /> + <E value="2" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="608" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.7575E+07" /> + <B value="0.38334" /> + <C value="0.098397" /> + <D value="-0.17233" /> + <E value="0.065159" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="584.97" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-13983" /> + <B value="1523.9" /> + <C value="-1.9419" /> + <D value="-0.047401" /> + <E value="0.00023576" /> + <Tmin units="K" value="14.29" /> + <Tmax units="K" value="165.34" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="165300" /> + <B value="330.45" /> + <C value="6.4516" /> + <D value="0.01426" /> + <E value="-0.000009041" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="375" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="105470" /> + <B value="-659.93" /> + <C value="13.199" /> + <D value="-0.00015" /> + <E value="2.3041E-08" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27779" /> + <B value="-335.64" /> + <C value="-67.213" /> + <D value="-19481" /> + <E value="17068" /> + <Tmin units="K" value="304" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.285" /> + <B value="1150.9" /> + <C value="-0.17064" /> + <D value="6.2281E-07" /> + <E value="2" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="415.98" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.5739E-08" /> + <B value="0.838" /> + <C value="116.99" /> + <D value="-6475.6" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.078109" /> + <B value="7.1733" /> + <C value="-1.4231" /> + <D value="-0.000097639" /> + <E value="-0.0000015465" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="415.98" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0086151" /> + <B value="0.48706" /> + <C value="1648.6" /> + <D value="489220" /> + <Tmin units="K" value="415.98" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016747" /> + <B value="16.881" /> + <C value="-2.7667" /> + <D value="-0.00076737" /> + <E value="-0.000002493" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="584.97" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="541.13" /> + <B value="648.44" /> + <C value="-0.38084" /> + <D value="0.00008351" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.969" /> + <B value="3327.3" /> + <C value="-63.661" /> + <Tmin units="K" value="367.71" /> + <Tmax units="K" value="538.91" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4507" /> + <B value="-0.015523" /> + <Tmin units="K" value="170.44" /> + <Tmax units="K" value="415.98" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.429295" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.293494E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="273.9316" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="140.034" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0565316" /> +<SpecificGravity name="Specific gravity" units="_" value="0.84105" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.374042" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.141918" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2117" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.374042" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17110" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141918" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="103" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="103" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="123" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-47-7" /> +<Smiles name="SMILES" value="CCCSCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1818" /> +<CompoundID name="Name" value="Diethyl sulfide" /> +<StructureFormula name="Structure" value="CH3CH2SCH2CH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="557" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3960000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.318" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="365.25" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="169.22" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="169.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.099321" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.189" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10851" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.295" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.212E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17490" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.14E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0586" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.24E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-8.347E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.778E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="368000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.19035E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.90128" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.9607E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.811" /> + <B value="-3.1253E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="83.15" /> + <Tmax units="K" value="92.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.71845" /> + <B value="0.24674" /> + <C value="557.16" /> + <D value="0.25292" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="557.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="70.99138" /> + <B value="-6108.92" /> + <C value="-7.37143" /> + <D value="5.835752E-06" /> + <E value="2" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="557.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.6317E+07" /> + <B value="0.40563" /> + <C value="-0.17525" /> + <D value="0.12561" /> + <E value="0.018959" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="536.73" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11543" /> + <B value="1074.2" /> + <C value="-1.061" /> + <D value="-0.019344" /> + <E value="0.000072553" /> + <Tmin units="K" value="15.97" /> + <Tmax units="K" value="159.4" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="145900" /> + <B value="1485.7" /> + <C value="-9.9348" /> + <D value="0.077005" /> + <E value="-0.000088463" /> + <Tmin units="K" value="181.95" /> + <Tmax units="K" value="322.08" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84916" /> + <B value="-751.54" /> + <C value="12.969" /> + <D value="-0.00026179" /> + <E value="6.4336E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16441" /> + <B value="-234.17" /> + <C value="-39.709" /> + <D value="11874" /> + <E value="-35686" /> + <Tmin units="K" value="278.5" /> + <Tmax units="K" value="1949.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-2.9987" /> + <B value="606.92" /> + <C value="-1.2077" /> + <D value="8.2651E-07" /> + <E value="2" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="365.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.8477E-08" /> + <B value="0.85168" /> + <C value="55.152" /> + <D value="236.99" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.07619" /> + <B value="7.9978" /> + <C value="-1.3835" /> + <D value="-0.00020735" /> + <E value="-0.0000016592" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="365.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0017352" /> + <B value="0.67658" /> + <C value="1116.5" /> + <D value="181260" /> + <Tmin units="K" value="365.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014023" /> + <B value="40.038" /> + <C value="-3.1023" /> + <D value="0.00060236" /> + <E value="-0.0000051915" /> + <Tmin units="K" value="169.2" /> + <Tmax units="K" value="536.73" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="36043" /> + <B value="216.86" /> + <C value="0.32917" /> + <D value="-0.00057212" /> + <E value="2.4112E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.458" /> + <B value="-2860" /> + <C value="-17.16" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.747" /> + <B value="3457.8" /> + <C value="-26.458" /> + <Tmin units="K" value="337.07" /> + <Tmax units="K" value="495.89" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.6508" /> + <B value="-0.01037" /> + <Tmin units="K" value="225" /> + <Tmax units="K" value="365.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.312895" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.156747E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="322.0153" /> +<RacketParameter name="Rackett parameter" units="_" value="0.269" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="103.932" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0429092" /> +<SpecificGravity name="Specific gravity" units="_" value="0.837" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.295" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10851" /> +<UniquacR name="UNIQUAC r" units="_" value="3.8629" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.296" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.295" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17490" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10851" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="103" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="103" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="123" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="352-93-2" /> +<Smiles name="SMILES" value="CCSCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1824" /> +<CompoundID name="Name" value="Diethyl disulfide" /> +<StructureFormula name="Structure" value="C2H5SSC2H5" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="642" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3870000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.358" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="427.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="171.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="171.64" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000220562" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="122.252" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12376" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.346925" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.615E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18630" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.54E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0705" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.47E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.301E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9406000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.257E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.385" /> + <B value="-0.0073655" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="68.65" /> + <Tmax units="K" value="171.63" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77633" /> + <B value="0.27774" /> + <C value="642" /> + <D value="0.3008" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="642" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="177.1651" /> + <B value="-11358.16" /> + <C value="-23.65597" /> + <D value="0.0000232121" /> + <E value="2" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="642" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.898575E+07" /> + <B value="0.279736" /> + <C value="0.523521" /> + <D value="-0.500907" /> + <E value="0.0214669" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="642" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16428" /> + <B value="1949.1" /> + <C value="-14.93" /> + <D value="0.073624" /> + <E value="-0.00014251" /> + <Tmin units="K" value="34.92" /> + <Tmax units="K" value="152.34" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="184820" /> + <B value="1402.4" /> + <C value="-9.485" /> + <D value="0.072797" /> + <E value="-0.00007939" /> + <Tmin units="K" value="168.17" /> + <Tmax units="K" value="299.3" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="100900" /> + <B value="-621.21" /> + <C value="12.713" /> + <D value="-0.0000050655" /> + <E value="-1.705E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22999" /> + <B value="-298.83" /> + <C value="-65.123" /> + <D value="-33026" /> + <E value="42588" /> + <Tmin units="K" value="321" /> + <Tmax units="K" value="1761" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-12.559" /> + <B value="1373.4" /> + <C value="0.15118" /> + <D value="-3.7692E-07" /> + <E value="2" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="427.13" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.5143E-08" /> + <B value="0.87157" /> + <C value="110.73" /> + <D value="-9132.4" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.047803" /> + <B value="3.9799" /> + <C value="-1.4697" /> + <D value="-0.00042308" /> + <E value="-0.0000011998" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="427.14" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00017171" /> + <B value="0.93356" /> + <C value="610.03" /> + <D value="20030" /> + <Tmin units="K" value="427.14" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010614" /> + <B value="45.537" /> + <C value="-3.1313" /> + <D value="0.00068508" /> + <E value="-0.0000047035" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="642" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="35231" /> + <B value="424.66" /> + <C value="-0.23005" /> + <D value="0.000046108" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.962" /> + <B value="3433.2" /> + <C value="-63.337" /> + <Tmin units="K" value="386.78" /> + <Tmax units="K" value="567.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.6558" /> + <B value="-0.01741" /> + <Tmin units="K" value="171.63" /> + <Tmax units="K" value="427.13" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.379729" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.671723E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="328.3615" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="115.933" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0515886" /> +<SpecificGravity name="Specific gravity" units="_" value="0.997" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.346925" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.12376" /> +<UniquacR name="UNIQUAC r" units="_" value="4.5748" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.816" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.346925" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18630" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12376" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="103" value="2" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="103" value="2" /> + </Umr> +<CAS name="CAS number" value="110-81-6" /> +<Smiles name="SMILES" value="CCSSCC" /> +</compound> + +<compound> 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point" units="m3/kmol" value="0.0890926" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.266353" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.942E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20060" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05004" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.25E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.35978E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.53553E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="336686" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9192000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.04376E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.732" /> + <B value="-0.0091284" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="75.38" /> + <Tmax units="K" value="188.44" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0289" /> + <B value="0.26919" /> + <C value="615.01" /> + <D value="0.29771" /> + <Tmin units="K" value="188.44" /> + <Tmax units="K" value="615" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.238" /> + <B value="-6951.5" /> + <C value="-8.8055" /> + <D value="0.0000055663" /> + <E value="2" /> + <Tmin units="K" value="188.44" /> + <Tmax units="K" value="615" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.473869E+07" /> + <B value="0.511523" /> + <C value="0.456682" /> + <D value="-1.152343" /> + <E value="0.579651" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="592.55" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-15381" /> + <B value="1506.8" /> + <C value="-8.7556" /> + <D value="0.024969" /> + <E value="-0.000016391" /> + <Tmin units="K" value="18.3" /> + <Tmax units="K" value="181.17" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="143050" /> + <B value="-21950" /> + <C value="190.58" /> + <D value="-0.51509" /> + <E value="0.00050194" /> + <Tmin units="K" value="188.44" /> + <Tmax units="K" value="360" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="74603" /> + <B value="-691.43" /> + <C value="12.21" /> + <D value="-0.0000028522" /> + <E value="-1.9217E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="-0.27433" /> + <B value="338.25" /> + <C value="-157.11" /> + <D value="213460" /> + <E value="-611370" /> + <Tmin units="K" value="307.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.014" /> + <B value="1197" /> + <C value="-0.085106" /> + <D value="2.8649E-07" /> + <E value="2" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="382.9" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.8221E-08" /> + <B value="0.86272" /> + <C value="109.17" /> + <D value="-8364.4" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.035195" /> + <B value="-0.25311" /> + <C value="-1.4287" /> + <D value="-0.00064815" /> + <E value="-0.0000012773" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="382.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00022814" /> + <B value="0.8901" /> + <C value="687.63" /> + <D value="4695.8" /> + <Tmin units="K" value="382.9" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012015" /> + <B value="66.606" /> + <C value="-3.1743" /> + <D value="0.0012491" /> + <E value="-0.0000059034" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="592.55" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="38217" /> + <B value="216.65" /> + <C value="-0.095516" /> + <D value="0.00001376" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-8.22" /> + <B value="-4800" /> + <C value="-28.8" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.015" /> + <B value="3141.5" /> + <C value="-51.826" /> + <Tmin units="K" value="364.43" /> + <Tmax units="K" value="525.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.4373" /> + <B value="-0.01633" /> + <Tmin units="K" value="188.43" /> + <Tmax units="K" value="382.9" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.266045" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.827118E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.4613" /> +<RacketParameter name="Rackett parameter" units="_" value="0.264" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="74.969" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0377667" /> +<SpecificGravity name="Specific gravity" units="_" value="1.06743" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.266353" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0890926" /> +<UniquacR name="UNIQUAC r" units="_" value="3.226" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.736" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.205916" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20060" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0890926" /> +<UnifacVLE name="UNIFAC" > + <group id="102" value="2" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="102" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="624-92-0" /> +<Smiles name="SMILES" value="CSSC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1829" /> +<CompoundID name="Name" value="Di-n-propyl disulfide" /> +<StructureFormula name="Structure" value="CH3CH2CH2SSCH2CH2CH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="727.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3009350" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.518" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="466.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="187.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="187.66" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000767693" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="150.305" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.157229" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.142024" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.414E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17950" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08986" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.224E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.173E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.849E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="490000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.381E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.65" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.53027E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="8.9128" /> + <B value="-0.0059368" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="75.06" /> + <Tmax units="K" value="187.66" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0083051" /> + <B value="0.032244" /> + <C value="727.15" /> + <D value="0.12866" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="675" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="37.30305" /> + <B value="-7362.883" /> + <C value="-1.323142" /> + <D value="-8.891834E-06" /> + <E value="2" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="675" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.27924E+07" /> + <B value="-0.627848" /> + <C value="2.812662" /> + <D value="-3.633008" /> + <E value="1.997715" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="675" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-23050" /> + <B value="2146.3" /> + <C value="-10.296" /> + <D value="0.017948" /> + <E value="0.000028517" /> + <Tmin units="K" value="16.53" /> + <Tmax units="K" value="175.02" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="195280" /> + <B value="206.99" /> + <C value="8.2539" /> + <D value="0.0083402" /> + <E value="-0.0000036311" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="469" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="135200" /> + <B value="-728.45" /> + <C value="13.4" /> + <D value="-0.00037376" /> + <E value="9.4294E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30698" /> + <B value="-389.94" /> + <C value="-117.39" /> + <D value="-56995" /> + <E value="52423" /> + <Tmin units="K" value="337.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.576" /> + <B value="1437.8" /> + <C value="-0.35065" /> + <D value="0.0000011166" /> + <E value="2" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="469" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.2944E-08" /> + <B value="0.86495" /> + <C value="121.54" /> + <D value="-9663.6" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.066065" /> + <B value="4.827" /> + <C value="-1.4132" /> + <D value="-0.00039942" /> + <E value="-9.1868E-07" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="469" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00015595" /> + <B value="0.95139" /> + <C value="651.61" /> + <D value="14665" /> + <Tmin units="K" value="469" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010484" /> + <B value="73.954" /> + <C value="-3.3578" /> + <D value="0.0010428" /> + <E value="-0.0000040493" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="675" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="30077" /> + <B value="631.46" /> + <C value="-0.35924" /> + <D value="0.000074548" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.097" /> + <B value="4581.5" /> + <C value="-35.467" /> + <Tmin units="K" value="439.75" /> + <Tmax units="K" value="649.35" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.6086" /> + <B value="-0.01566" /> + <Tmin units="K" value="187.66" /> + <Tmax units="K" value="469" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.493908" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.909704E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="322.9395" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.035" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0694742" /> +<SpecificGravity name="Specific gravity" units="_" value="0.955" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0836846" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.157229" /> +<UniquacR name="UNIQUAC r" units="_" value="5.9236" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.896" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.436981" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17950" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.157229" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="103" value="2" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="103" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="629-19-6" /> +<Smiles name="SMILES" value="CCCSSCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="3801" /> +<CompoundID name="Name" value="Di-tert-butyl disulfide" /> +<StructureFormula name="Structure" value="(CH3)3CS2C(CH3)3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="689.7" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3159000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.518" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.285" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="473.6" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="268.2" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="268.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="9.12" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="178.359" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1947" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.402005" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.686E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15680" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1126" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.457E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.998E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.427E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="500100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.31E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.665E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="6.7119" /> + <B value="-0.0031282" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="107.28" /> + <Tmax units="K" value="268.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60778" /> + <B value="0.31522" /> + <C value="689.7" /> + <D value="0.2884" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="689.7" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="113.63" /> + <B value="-10180" /> + <C value="-13.332" /> + <D value="0.0000068178" /> + <E value="2" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="689.7" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.0039E+07" /> + <B value="-1.4285" /> + <C value="5.5884" /> + <D value="-6.8503" /> + <E value="3.0089" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="689.7" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="3730" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="268.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="273850" /> + <B value="-799.3" /> + <C value="13.794" /> + <D value="-0.001521" /> + <E value="0.0000014598" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="689.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="171300" /> + <B value="-806" /> + <C value="13.98" /> + <D value="-0.00069575" /> + <E value="1.6372E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.3107" /> + <B value="-418.41" /> + <C value="-109.87" /> + <D value="-34733" /> + <E value="-2236.6" /> + <Tmin units="K" value="344.85" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.435" /> + <B value="1172.7" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="473.65" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000001005" /> + <B value="0.79652" /> + <C value="148.51" /> + <D value="-7648.2" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.019283" /> + <B value="-53.989" /> + <C value="-1.1745" /> + <D value="-0.0017696" /> + <E value="-1.3435E-07" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="473.65" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018425" /> + <B value="0.91582" /> + <C value="448.35" /> + <D value="58650" /> + <Tmin units="K" value="473.65" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.12216" /> + <B value="-29.058" /> + <C value="-1.4793" /> + <D value="-0.001294" /> + <E value="6.5007E-07" /> + <Tmin units="K" value="268.2" /> + <Tmax units="K" value="689.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-7365.9" /> + <B value="999.61" /> + <C value="-0.67127" /> + <D value="0.00016012" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.558" /> + <B value="4258.7" /> + <C value="-49.2" /> + <Tmin units="K" value="423.49" /> + <Tmax units="K" value="600.96" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.638704" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.758875E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="490.9247" /> +<RacketParameter name="Rackett parameter" units="_" value="0.285" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="148.779" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0758034" /> +<SpecificGravity name="Specific gravity" units="_" value="0.922" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.402005" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1947" /> +<UniquacR name="UNIQUAC r" units="_" value="5.9221" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.972" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.402005" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15680" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1947" /> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="6" /> + <group id="4" value="2" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-06-5" /> +<Smiles name="SMILES" value="CC(C)(C)SSC(C)(C)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="3813" /> +<CompoundID name="Name" value="Ethyl methyl disulfide" /> +<StructureFormula name="Structure" value="CH3CH2SSCH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="628.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4615000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.312" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="407.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="183.22" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="183.22" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0416" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="108.226" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1066" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.301" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.411E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18730" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.25E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.061" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.365E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.94E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.709E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="381100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9210000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.65E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="13.215" /> + <B value="-0.0090158" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="73.29" /> + <Tmax units="K" value="183.22" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.88258" /> + <B value="0.27523" /> + <C value="628.9" /> + <D value="0.28571" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="605.44" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="96.027" /> + <B value="-8038.4" /> + <C value="-10.972" /> + <D value="0.0000070895" /> + <E value="2" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="628.9" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.8216E+07" /> + <B value="0.48633" /> + <C value="-0.6279" /> + <D value="0.476" /> + <E value="0" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="628.9" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2639" /> + <B value="0.73245" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="183.22" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="187520" /> + <B value="-208.62" /> + <C value="0.55295" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="628.22" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="84149" /> + <B value="-628.71" /> + <C value="12.564" /> + <D value="-0.0001652" /> + <E value="8.9754E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18531" /> + <B value="-341.47" /> + <C value="-46.957" /> + <D value="-9218.3" /> + <E value="14306" /> + <Tmin units="K" value="314.45" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-74.45287" /> + <B value="3204.964" /> + <C value="10.10529" /> + <D value="-0.0000144504" /> + <E value="2" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="503.12" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.0201E-08" /> + <B value="0.85571" /> + <C value="90.077" /> + <D value="-7385.7" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.21083" /> + <B value="11.426" /> + <C value="-1.0307" /> + <D value="0.00012249" /> + <E value="-0.0000010671" /> + <Tmin units="K" value="188.67" /> + <Tmax units="K" value="503.12" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00027958" /> + <B value="0.86411" /> + <C value="843.3" /> + <D value="7471.1" /> + <Tmin units="K" value="407.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.019623" /> + <B value="24.049" /> + <C value="-2.6806" /> + <D value="-0.0004209" /> + <E value="-0.0000026778" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="605.44" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="28202" /> + <B value="358.57" /> + <C value="-0.21427" /> + <D value="0.00005341" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.749" /> + <B value="3877.4" /> + <C value="-27.865" /> + <Tmin units="K" value="394.33" /> + <Tmax units="K" value="558.53" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1439" /> + <B value="-0.0099736" /> + <Tmin units="K" value="183.22" /> + <Tmax units="K" value="503.12" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.326201" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.957956E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="393.6339" /> +<RacketParameter name="Rackett parameter" units="_" value="0.275" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.451" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0449723" /> +<SpecificGravity name="Specific gravity" units="_" value="1.02" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.301" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1066" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9004" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.276" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.301" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18730" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1066" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="102" value="1" /> + <group id="103" value="1" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="102" value="1" /> + <group id="103" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="20333-39-5" /> +<Smiles name="SMILES" value="CCSSC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="3814" /> +<CompoundID name="Name" value="Ethyl propyl disulfide" /> +<StructureFormula name="Structure" value="CH3(CH2)2SSCH2CH3" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="660" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3612000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.417" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.274" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="446.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="165" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="165" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00002" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="136.279" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1405" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.391" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.304E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17840" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.69E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0824" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.105E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.625E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.796E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="460300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.08E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.866E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="10.091" /> + <B value="-0.0076445" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="66" /> + <Tmax units="K" value="165" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.65822" /> + <B value="0.27459" /> + <C value="660" /> + <D value="0.28571" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="660" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="110.6" /> + <B value="-9574.8" /> + <C value="-12.96" /> + <D value="0.0000072115" /> + <E value="2" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="660" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.9782E+07" /> + <B value="0.63427" /> + <C value="-0.74757" /> + <D value="0.47275" /> + <E value="0" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="660" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5554.7" /> + <B value="1005.5" /> + <C value="-1.3152" /> + <D value="0.0022282" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="165" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="223630" /> + <B value="-139.83" /> + <C value="0.57232" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="446.85" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="105720" /> + <B value="-573.79" /> + <C value="12.857" /> + <D value="0.000058344" /> + <E value="8.0803E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.24848" /> + <B value="-451.31" /> + <C value="-81.656" /> + <D value="-23479" /> + <E value="37883" /> + <Tmin units="K" value="330" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-37.87" /> + <B value="2334.8" /> + <C value="4.1564" /> + <D value="-0.0000036099" /> + <E value="2" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="528" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="6.9027E-08" /> + <B value="0.8462" /> + <C value="109.98" /> + <D value="-9618.4" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.20064" /> + <B value="12.059" /> + <C value="-1.0757" /> + <D value="0.00011826" /> + <E value="-0.000000977" /> + <Tmin units="K" value="198" /> + <Tmax units="K" value="528" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00000124" /> + <B value="1.5526" /> + <C value="-137.7" /> + <D value="30422" /> + <Tmin units="K" value="446.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.016218" /> + <B value="22.019" /> + <C value="-2.7492" /> + <D value="-0.00041928" /> + <E value="-0.0000026424" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="660" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="24558" /> + <B value="549.61" /> + <C value="-0.30995" /> + <D value="0.000072708" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.677" /> + <B value="4069.1" /> + <C value="-45.972" /> + <Tmin units="K" value="399.47" /> + <Tmax units="K" value="581.84" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.8977" /> + <B value="-0.013855" /> + <Tmin units="K" value="165" /> + <Tmax units="K" value="528" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.449017" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.591582E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="407.7173" /> +<RacketParameter name="Rackett parameter" units="_" value="0.274" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.984" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0590577" /> +<SpecificGravity name="Specific gravity" units="_" value="0.948" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.391" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1405" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2492" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.356" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.391" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17840" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1405" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="103" value="2" /> + </UnifacVLE> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="103" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="30453-31-7" /> +<Smiles name="SMILES" value="CCCSSCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="3819" /> +<CompoundID name="Name" value="Diphenyl disulfide" /> +<StructureFormula name="Structure" value="(C6H5)SS(C6H5)" /> +<Family name="Family" value="42" /> +<CriticalTemperature name="Critical temperature" units="K" value="829.8" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3569000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.584" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.302" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="583.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="333.5" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="333.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.49" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="218.338" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.2076" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.569717" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.685E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20480" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.97E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.1193" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.447E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.628E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3.518E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="489300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.93E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.676E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="6.3025" /> + <B value="-0.00053803" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="290" /> + <Tmax units="K" value="333.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5173" /> + <B value="0.302" /> + <C value="829.8" /> + <D value="0.28571" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="829.8" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="927.5541" /> + <B value="-59320.23" /> + <C value="-131.1073" /> + <D value="0.000060625" /> + <E value="2" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="829.8" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.1805E+08" /> + <B value="0.46278" /> + <C value="0.25764" /> + <D value="-0.22402" /> + <E value="-0.0012437" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="829.8" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="13316" /> + <B value="948.21" /> + <C value="-1.198" /> + <D value="0.0037219" /> + <E value="-0.0000045845" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="333.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="267470" /> + <B value="28.884" /> + <C value="0.54728" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="583.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50433" /> + <B value="-472.23" /> + <C value="13.469" /> + <D value="-0.00011605" /> + <E value="2.3877E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.32906" /> + <B value="-464.91" /> + <C value="-256.61" /> + <D value="-253250" /> + <E value="94392" /> + <Tmin units="K" value="414.9" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.832" /> + <B value="1659.3" /> + <C value="-0.039017" /> + <D value="-1.1543E-07" /> + <E value="2" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="583.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.542E-08" /> + <B value="0.87669" /> + <C value="123.7" /> + <D value="-14104" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.040762" /> + <B value="-52.269" /> + <C value="-1.2013" /> + <D value="-0.001172" /> + <E value="-1.6247E-07" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="583.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000021936" /> + <B value="1.4453" /> + <C value="-128.48" /> + <D value="46604" /> + <Tmin units="K" value="583.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="106" /> + <A value="0.086" /> + <B value="1.222" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="829.8" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-72351" /> + <B value="1102.3" /> + <C value="-0.77741" /> + <D value="0.00020116" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.007" /> + <B value="3922.8" /> + <C value="-169.93" /> + <Tmin units="K" value="516.35" /> + <Tmax units="K" value="725.32" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4659" /> + <B value="-0.0085149" /> + <Tmin units="K" value="333.5" /> + <Tmax units="K" value="583.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.683837" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.562071E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="727.6315" /> +<RacketParameter name="Rackett parameter" units="_" value="0.302" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.191" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0940873" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.569717" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.2076" /> +<UniquacR name="UNIQUAC r" units="_" value="7.6308" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.496" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.569717" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20480" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2076" /> +<UnifacLLE name="UNIFAC-LLE" > + <group id="10" value="0" /> + </UnifacLLE> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="10" /> + <group id="10" value="2" /> + <group id="201" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="882-33-7" /> +<Smiles name="SMILES" value="C1=CC=C(C=C1)SSC2=CC=CC=C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1723" /> +<CompoundID name="Name" value="Monoethanolamine" /> +<StructureFormula name="Structure" value="HOCH2CH2NH2" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="671.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="8030000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.225" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.284" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="444.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="283.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="283.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="13.3683" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="61.0831" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0603415" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.550815" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.826E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="31830" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.59E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03904" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.9E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.96E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.033E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="320000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.0496E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.289594" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.363E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="21.251" /> + <B value="-0.0083183" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="113.46" /> + <Tmax units="K" value="283.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.648" /> + <B value="0.18183" /> + <C value="678.21" /> + <D value="0.17947" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="678.2" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="23.09274" /> + <B value="4319.625" /> + <C value="-69.95024" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="678.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.012031E+08" /> + <B value="1.976961" /> + <C value="-4.399887" /> + <D value="4.906054" /> + <E value="-1.945886" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="595.14" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="15188" /> + <B value="144.03" /> + <C value="3.6142" /> + <D value="-0.019701" /> + <E value="0.000034165" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="283.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="78653.42" /> + <B value="311.4162" /> + <C value="-0.0607137" /> + <D value="-2.713217E-06" /> + <E value="-0.000017988" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="443.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50668" /> + <B value="-516.86" /> + <C value="12.167" /> + <D value="0.00008641" /> + <E value="2.8656E-10" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13635" /> + <B value="-174.62" /> + <C value="-48.233" /> + <D value="-16405" /> + <E value="4380.8" /> + <Tmin units="K" value="339.1" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-370.3" /> + <B value="17780" /> + <C value="54.624" /> + <D value="-0.000051065" /> + <E value="2" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="542.56" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.78881E-08" /> + <B value="0.876532" /> + <C value="75.00276" /> + <D value="628.0161" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.37218" /> + <B value="78.8" /> + <C value="-1.5916" /> + <D value="0.0043895" /> + <E value="-0.0000053291" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="583.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-9539.9" /> + <B value="0.39852" /> + <C value="-1.7433E+09" /> + <D value="-6.3715E+10" /> + <Tmin units="K" value="443.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.067139" /> + <B value="-7.9" /> + <C value="-1.90607" /> + <D value="-0.0004719" /> + <E value="-0.0000009533" /> + <Tmin units="K" value="270" /> + <Tmax units="K" value="600" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="11350" /> + <B value="298.51" /> + <C value="-0.17683" /> + <D value="0.000043009" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-16.337" /> + <B value="-10000" /> + <C value="-113.16" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.027" /> + <B value="3495.2" /> + <C value="-109.62" /> + <Tmin units="K" value="370" /> + <Tmax units="K" value="545" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="1.9272" /> + <B value="-0.020626" /> + <Tmin units="K" value="283.65" /> + <Tmax units="K" value="542.56" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.20696" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.140324E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="431.8628" /> +<RacketParameter name="Rackett parameter" units="_" value="0.284" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="51.539" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0284" /> +<SpecificGravity name="Specific gravity" units="_" value="1.01697" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.550815" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0603415" /> +<UniquacR name="UNIQUAC r" units="_" value="3.0436" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.976" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.446737" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="31830" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0603415" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="15" value="1" /> + <group id="30" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="15" value="1" /> + <group id="29" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="15" value="1" /> + <group id="30" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="14" value="1" /> + <group id="29" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="141-43-5" /> +<Smiles name="SMILES" value="NCCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1724" /> +<CompoundID name="Name" value="Diethanolamine" /> +<StructureFormula name="Structure" value="(HOCH2CH2)2NH" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="736.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4720000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.349" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.243" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="542" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="301.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="301.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.102031" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="105.136" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.096244" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.991515" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.907E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29260" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06508" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.31E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.73E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.2574E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="429000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.5104E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.85" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.4439E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.174" /> + <B value="-0.0048077" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="120.46" /> + <Tmax units="K" value="301.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5251" /> + <B value="0.20924" /> + <C value="736.61" /> + <D value="0.18363" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="736.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="23.735" /> + <B value="5441.7" /> + <C value="-95.519" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="736.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.90134E+07" /> + <B value="-1.865152" /> + <C value="6.820965" /> + <D value="-7.963053" /> + <E value="3.251551" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="713.68" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5726.4" /> + <B value="678.12" /> + <C value="-1.2202" /> + <D value="0.0028487" /> + <E value="-0.0000029189" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="301.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="88234.68" /> + <B value="483.2566" /> + <C value="0.294569" /> + <D value="-0.000214761" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="715" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92216" /> + <B value="-624.1" /> + <C value="12.938" /> + <D value="-0.00014779" /> + <E value="6.6337E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.1" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25716" /> + <B value="-224.15" /> + <C value="-187.3" /> + <D value="-175320" /> + <E value="231800" /> + <Tmin units="K" value="368.3" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.28702" /> + <B value="6080.5" /> + <C value="-3.8708" /> + <D value="0.00001517" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="589.28" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.7852E-08" /> + <B value="0.89857" /> + <C value="99.058" /> + <D value="-7265.2" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.91328" /> + <B value="16.824" /> + <C value="-0.15997" /> + <D value="0.0011516" /> + <E value="-0.0000013756" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="673.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-10221" /> + <B value="0.42596" /> + <C value="-2.5172E+09" /> + <D value="-7.9932E+10" /> + <Tmin units="K" value="541.54" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.146398" /> + <B value="45.86264" /> + <C value="-1.696703" /> + <D value="-0.000291273" /> + <E value="-1.334366E-07" /> + <Tmin units="K" value="301.15" /> + <Tmax units="K" value="736.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="9793.4" /> + <B value="530.15" /> + <C value="-0.31974" /> + <D value="0.000077668" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500.1" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-13.04345" /> + <B value="-12719.43" /> + <C value="32.79742" /> + <Tmin units="K" value="303" /> + <Tmax units="K" value="715" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.735" /> + <B value="5441.7" /> + <C value="-95.519" /> + <Tmin units="K" value="430" /> + <Tmax units="K" value="640" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="8.1033" /> + <B value="-0.031788" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="589.28" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.349015" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.174515E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="286.6829" /> +<RacketParameter name="Rackett parameter" units="_" value="0.243" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="105.77" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0453451" /> +<SpecificGravity name="Specific gravity" units="_" value="1.101108" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.991515" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.096244" /> +<UniquacR name="UNIQUAC r" units="_" value="5.2302" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.956" /> +<MatthiasCopemanC3 name="Mathias-Copeman 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+<CompoundID name="Name" value="Triethanolamine" /> +<StructureFormula name="Structure" value="(HOCH2CH2)3N" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="787" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3590000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.472" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.202" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="613" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="294.35" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="294.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000287009" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="149.188" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.132992" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.28411" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.219E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="27430" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.6E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08983" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.271E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.54E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.994E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="538000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.7191E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="2.21" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.5025E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.5621" /> + <B value="-0.0036262" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="117.74" /> + <Tmax units="K" value="294.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.028938" /> + <B value="0.058014" /> + <C value="787" /> + <D value="0.099632" /> + <Tmin units="K" value="283.15" /> + <Tmax units="K" value="772.1" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="283.76" /> + <B value="-24672" /> + <C value="-37.048" /> + <D value="0.000015689" /> + <E value="2" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="772.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.354875E+08" /> + <B value="0.343894" /> + <C value="0.961738" /> + <D value="-1.466285" /> + <E value="0.442687" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="772.1" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8095.9" /> + <B value="970.95" /> + <C value="-1.7742" /> + <D value="0.0042146" /> + <E value="-0.0000044001" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="294.35" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="285560" /> + <B value="313.35" /> + <C value="6.351" /> + <D value="0.016374" /> + <E value="-0.000012842" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="633.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="114870" /> + <B value="-616.04" /> + <C value="13.509" /> + <D value="-0.00048074" /> + <E value="2.2464E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.40996" /> + <B value="-214.21" /> + <C value="-459.31" /> + <D value="-488000" /> + <E value="535120" /> + <Tmin units="K" value="386.1" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="33.605" /> + <B value="4399.7" /> + <C value="-8.9203" /> + <D value="0.000021038" /> + <E value="2" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="617.68" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.0013E-08" /> + <B value="0.95199" /> + <C value="45.139" /> + <D value="-3355.9" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.76863" /> + <B value="26.11" /> + <C value="-0.3374" /> + <D value="0.0010847" /> + <E value="-0.0000011937" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="723.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.043843" /> + <B value="0.38395" /> + <C value="6681.4" /> + <D value="1202500" /> + <Tmin units="K" value="608.54" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.151321" /> + <B value="49.37161" /> + <C value="-1.697977" /> + <D value="-0.00029278" /> + <E value="-3.656577E-08" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="787" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-21521" /> + <B value="918.12" /> + <C value="-0.68139" /> + <D value="0.00020714" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.59" /> + <B value="-10000" /> + <C value="-84.33" /> + <Tmin units="K" value="294.35" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.348" /> + <B value="6603" /> + <C value="-93.899" /> + <Tmin units="K" value="475.15" /> + <Tmax units="K" value="696.67" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="6.6572" /> + <B value="-0.027285" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="617.68" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.493725" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="9.903848E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="162.2381" /> +<RacketParameter name="Rackett parameter" units="_" value="0.202" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="152.92" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.063602" /> +<SpecificGravity name="Specific gravity" units="_" value="1.131188" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.28411" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.132992" /> +<UniquacR name="UNIQUAC r" units="_" value="7.3317" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.932" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.28411" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="27430" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.132992" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="5" /> + <group id="15" value="3" /> + <group id="36" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="2" value="6" /> + <group id="15" value="3" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="5" /> + <group id="15" value="3" /> + <group id="36" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="5" /> + <group id="14" value="3" /> + <group id="35" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="102-71-6" /> +<Smiles name="SMILES" value="OCCN(CCO)CCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1741" /> +<CompoundID name="Name" value="Ethylenediamine" /> +<StructureFormula name="Structure" value="H2NCH2CH2NH2" /> +<Family name="Family" value="37" /> +<CriticalTemperature name="Critical temperature" units="K" value="592.95" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6290000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.206" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.337" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="390.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="281.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="284.29" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="677.511" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="60.0983" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0672757" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.472367" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.7605E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25200" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04154" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.54E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.78E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.032E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="321833" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="109700" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.3873" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.691E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.105" /> + <B value="-0.007483" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="113.72" /> + <Tmax units="K" value="284.29" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77469" /> + <B value="0.20588" /> + <C value="592.95" /> + <D value="0.20098" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="576.75" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="133.543" /> + <B value="-9787.615" /> + <C value="-16.57909" /> + <D value="0.0000129717" /> + <E value="2" /> + <Tmin units="K" value="262.15" /> + <Tmax units="K" value="593" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.5708E+07" /> + <B value="1.0826" /> + <C value="-0.65481" /> + <D value="-0.27019" /> + <E value="0.25065" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="576.75" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-16264" /> + <B value="987.11" /> + <C value="-4.4926" /> + <D value="0.011566" /> + <E value="-0.0000088487" /> + <Tmin units="K" value="25.91" /> + <Tmax units="K" value="265.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="143860" /> + <B value="434.68" /> + <C value="4.2425" /> + <D value="0.021662" /> + <E value="-0.000021123" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="390.41" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58340" /> + <B value="-554.75" /> + <C value="12.205" /> + <D value="0.00022368" /> + <E value="-7.8562E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.12638" /> + <B value="-182.9" /> + <C value="-38.105" /> + <D value="-22568" /> + <E value="37297" /> + <Tmin units="K" value="296.5" /> + <Tmax units="K" value="1899.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.2076" /> + <B value="2247.2" /> + <C value="-0.93509" /> + <D value="0.0000071501" /> + <E value="2" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="483.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.0005E-07" /> + <B value="0.70929" /> + <C value="192.67" /> + <D value="-6383.4" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.020715" /> + <B value="-158.25" /> + <C value="0.1953" /> + <D value="-0.004385" /> + <E value="0.0000010035" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="390.41" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.16528" /> + <B value="0.18013" /> + <C value="3835.1" /> + <D value="1598900" /> + <Tmin units="K" value="390.41" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.031818" /> + <B value="-71.601" /> + <C value="-1.8001" /> + <D value="-0.00127" /> + <E value="-0.0000022345" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="576.75" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13229" /> + <B value="307.67" /> + <C value="-0.16317" /> + <D value="0.000033422" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-16.9316" /> + <B value="-8000" /> + <C value="-48" /> + <Tmin units="K" value="271.9278" /> + <Tmax units="K" value="441.9278" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.176" /> + <B value="3547.8" /> + <C value="-57.244" /> + <Tmin units="K" value="356.35" /> + <Tmax units="K" value="528.01" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9318" /> + <B value="-0.012454" /> + <Tmin units="K" value="284.29" /> + <Tmax units="K" value="483.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.2203" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.064853E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="771.612" /> +<RacketParameter name="Rackett parameter" units="_" value="0.337" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="56.533" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.7134" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0304359" /> +<SpecificGravity name="Specific gravity" units="_" value="1.17431" /> +<Charge name="Charge" units="_" value="0" /> +<UniquacR name="UNIQUAC r" units="_" value="2.7384" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.472" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.1081" /> +<UnifacVLE name="UNIFAC" > + <group id="30" value="2" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="29" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="30" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="29" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="107-15-3" /> +<Smiles name="SMILES" value="NCCN" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1743" /> +<CompoundID name="Name" value="Diisopropylamine" /> +<StructureFormula name="Structure" value="((CH3)2CH)2NH" /> +<Family name="Family" value="35" /> +<CriticalTemperature name="Critical temperature" units="K" value="522.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3200000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.031" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.308" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="357.05" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="176.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="176.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00447237" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="101.19" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.141919" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.388315" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.806E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15060" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07632" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.061E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.5E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="6.42E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="412000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6530000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.98503" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.99E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.219" /> + <B value="-0.0064246" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="70.74" /> + <Tmax units="K" value="176.85" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.72754" /> + <B value="0.27918" /> + <C value="522.15" /> + <D value="0.29458" /> + <Tmin units="K" value="176.85" /> + <Tmax units="K" value="504.88" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="237.36" /> + <B value="-12403" /> + <C value="-33.276" /> + <D value="0.000035165" /> + <E value="2" /> + <Tmin units="K" value="176.85" /> + <Tmax units="K" value="523.1" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.537039E+07" /> + <B value="-2.459337" /> + <C value="14.73933" /> + <D value="-19.70849" /> + <E value="7.844199" /> + <Tmin units="K" value="176.85" /> + <Tmax units="K" value="504.88" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="197480" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="522.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="150380" /> + <B value="276.56" /> + <C value="5.7411" /> + <D value="0.021881" /> + <E value="-0.000021998" /> + <Tmin units="K" value="275" /> + <Tmax units="K" value="357.05" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="61641" /> + <B value="-432.93" /> + <C value="12.839" /> + <D value="0.00037342" /> + <E value="-1.4329E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.23056" /> + <B value="-237.06" /> + <C value="-36.183" /> + <D value="970.06" /> + <E value="-9593.3" /> + <Tmin units="K" value="261.55" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-7.0105" /> + <B value="766.59" /> + <C value="-0.57101" /> + <D value="-0.0000016173" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="357.05" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.4462E-07" /> + <B value="0.56686" /> + <C value="334.62" /> + <D value="-4787.5" /> + <Tmin units="K" value="357.05" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.046488" /> + <B value="-113.84" /> + <C value="-0.63846" /> + <D value="-0.0065631" /> + <E value="0.0000029442" /> + <Tmin units="K" value="176.85" /> + <Tmax units="K" value="357.05" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00048482" /> + <B value="0.81453" /> + <C value="349.64" /> + <D value="151910" /> + <Tmin units="K" value="357.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.007975" /> + <B value="58.206" /> + <C value="-3.5469" /> + <D value="0.0016772" /> + <E value="-0.0000085096" /> + <Tmin units="K" value="176.85" /> + <Tmax units="K" value="504.88" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-15354" /> + <B value="697.81" /> + <C value="-0.39592" /> + <D value="0.000082987" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.374" /> + <B value="2622.7" /> + <C value="-60.838" /> + <Tmin units="K" value="313.77" /> + <Tmax units="K" value="468.43" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.4791" /> + <B value="-0.011177" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="357.05" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.41328" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="2.408637E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="491.4633" /> +<RacketParameter name="Rackett parameter" units="_" value="0.308" /> +<FullerVolume name="Fuller et al. diffusion volume" 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+<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.135E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.9891" /> + <B value="-0.004913" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="101.66" /> + <Tmax units="K" value="254.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.66681" /> + <B value="0.27137" /> + <C value="708" /> + <D value="0.27214" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="708" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="127.7429" /> + <B value="-12067.23" /> + <C value="-15.04915" /> + <D value="6.424073E-06" /> + <E value="2" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="708" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.785579E+07" /> + <B value="0.814708" /> + <C value="0.0237006" /> + <D value="-0.690218" /> + <E value="0.260899" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="708" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="1710" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="254.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="259220" /> + <B value="331.04" /> + <C value="3.608" /> + <D value="0.023605" /> + <E value="-0.000018248" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="524" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> 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+ <Tmin units="K" value="254.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.089882" /> + <B value="-7.0061" /> + <C value="-1.0711" /> + <D value="-0.00065668" /> + <E value="-0.0000005629" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="493.55" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00012973" /> + <B value="0.99814" /> + <C value="630.8" /> + <D value="21962" /> + <Tmin units="K" value="493.55" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.017548" /> + <B value="79.8" /> + <C value="-3.1218" /> + <D value="0.00097678" /> + <E value="-0.0000034661" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="708" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-21376" /> + <B value="821.45" /> + <C value="-0.51136" /> + <D value="0.00012139" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.46" /> + <B value="4725.8" /> + <C value="-61.815" /> + <Tmin units="K" value="425.35" /> + <Tmax units="K" value="636.34" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="0.7273" /> + <B value="-0.017627" /> + <Tmin units="K" value="254.15" /> + <Tmax units="K" value="566.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.460517" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.133208E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" 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/> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07008" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.87E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5860000" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.07293E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="444000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.97E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.15789" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.08E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.376" /> + <B value="-0.005886" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="93.66" /> + <Tmax units="K" value="234.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.75082" /> + <B value="0.25686" /> + <C value="676" /> + <D value="0.285" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="676" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="100.1854" /> + <B value="-10608.36" /> + <C value="-10.96201" /> + <D value="4.74905E-06" /> + <E value="2" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="676" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.200873E+07" /> + <B value="-0.521717" /> + <C value="2.922507" /> + <D value="-3.785965" /> + <E value="1.591946" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="676" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4677.2" /> + <B value="636.48" /> + <C value="-1.3531" /> + <D value="0.0038102" /> + <E value="-0.0000047797" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="234.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42291" /> + <B value="-130.86" /> + <C value="11.696" /> + <D value="0.0024243" /> + <E value="-0.0000011576" /> + <Tmin units="K" value="338" /> + <Tmax units="K" value="498" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73737" /> + <B value="-451.7" /> + <C value="12.705" /> + <D value="0.00030197" /> + <E value="-1.0181E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20692" /> + <B value="-343.64" /> + <C value="-96.031" /> + <D value="-90293" /> + <E value="176600" /> + <Tmin units="K" value="338" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.117" /> + <B value="2075.7" /> + <C value="-0.40711" /> + <D value="6.9322E-07" /> + <E value="2" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="480.25" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7285E-08" /> + <B value="0.85783" /> + <C value="72.519" /> + <D value="-3817.5" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.078667" /> + <B value="1.4114" /> + <C value="-1.3167" /> + <D value="-0.00041656" /> + <E value="-8.7844E-07" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="480.25" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00017737" /> + <B value="0.94914" /> + <C value="591.08" /> + <D value="27011" /> + <Tmin units="K" value="480.25" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.021703" /> + <B value="47.519" /> + <C value="-2.6592" /> + <D value="-0.000080847" /> + <E value="-0.0000026267" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="676" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5303.6" /> + <B value="589.73" /> + <C value="-0.34089" /> + <D value="0.000076082" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.134" /> + <B value="5149.9" /> + <C value="-36.704" /> + <Tmin units="K" value="420.19" /> + <Tmax units="K" value="606.23" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="0.32144" /> + <B value="-0.01858" /> + <Tmin units="K" value="234.15" /> + <Tmax units="K" value="480.25" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.377332" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.169053E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.6035" /> +<RacketParameter name="Rackett parameter" units="_" value="0.257" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="100.082" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.048963" /> +<SpecificGravity name="Specific gravity" units="_" value="0.880407" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.70022" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.108088" /> +<UniquacR name="UNIQUAC r" units="_" value="4.6198" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.948" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.70022" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22210" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.108088" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="30" value="2" /> + <group id="33" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="2" value="4" /> + <group id="29" value="2" /> + <group id="30" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="30" value="2" /> + <group id="33" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="29" value="2" /> + <group id="32" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="111-40-0" /> +<Smiles name="SMILES" value="NCCNCCN" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2732" /> +<CompoundID name="Name" value="N-aminoethyl ethanolamine" /> +<StructureFormula name="Structure" value="H2NCH2CH2NHCH2CH2OH" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="698" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4460000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.387" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="517" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="104.151" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.101519" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.04726" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.821E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29230" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06758" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.59E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.91E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3810000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="447000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.9" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.74E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.8" /> + <B value="-1.6252E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.76828" /> + <B value="0.25238" /> + <C value="698" /> + <D value="0.28565" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="675.64" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="214.43" /> + <B value="-18769" /> + <C value="-27.15" /> + <D value="0.00001141" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="698" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.2005E+08" /> + <B value="0.3465" /> + <C value="0.971" /> + <D value="-1.7132" /> + <E value="0.81091" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="675.64" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="65604" /> + <B value="-121.74" /> + <C value="11.802" /> + <D value="0.0023485" /> + <E value="-7.9478E-07" /> + <Tmin units="K" value="349" /> + <Tmax units="K" value="519" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="75533" /> + <B value="-495.37" /> + <C value="12.77" /> + <D value="0.00015714" /> + <E value="-4.9852E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.088651" /> + <B value="-82.595" /> + <C value="-177.94" /> + <D value="449510" /> + <E value="-2249800" /> + <Tmin units="K" value="349" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-27.66295" /> + <B value="5326.5" /> + <C value="1.362383" /> + <D value="-1.706454E-06" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="517" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2606E-07" /> + <B value="0.76222" /> + <C value="173.4" /> + <D value="-8594.2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1257" /> + <B value="-10.607" /> + <C value="-0.88928" /> + <D value="-0.00060102" /> + <E value="-5.9478E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="517" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00019261" /> + <B value="0.93731" /> + <C value="615.43" /> + <D value="23918" /> + <Tmin units="K" value="517" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.046419" /> + <B value="12.352" /> + <C value="-2.0792" /> + <D value="-0.001082" /> + <E value="-0.0000005495" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="675.64" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="2031.6" /> + <B value="577.66" /> + <C value="-0.34597" /> + <D value="0.000080678" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-8.924" /> + <B value="-9007" /> + <C value="0" /> + <Tmin units="K" value="223.15" /> + <Tmax units="K" value="698" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.561" /> + <B value="5615.5" /> + <C value="-88.315" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="698" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="7.9594" /> + <B value="-0.034824" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="517" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.363122" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.108882E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="319.0146" /> +<RacketParameter name="Rackett parameter" units="_" value="0.252" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.088" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" 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<Tmin units="K" value="413" /> + <Tmax units="K" value="775.84" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="120.7365" /> + <B value="-13060.28" /> + <C value="-13.71648" /> + <D value="4.333592E-06" /> + <E value="2" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="796" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.0783E+08" /> + <B value="1.6408" /> + <C value="-3.3392" /> + <D value="3.5461" /> + <E value="-1.4179" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="775.84" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5535.8" /> + <B value="549.11" /> + <C value="-0.79398" /> + <D value="0.0014488" /> + <E value="-0.0000011393" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="413" /> + </SolidHeatCapacityCp> 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<eqno value="101" /> + <A value="-8.9816" /> + <B value="2291" /> + <C value="-0.53494" /> + <D value="2.8717E-07" /> + <E value="2" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="540" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.4679E-07" /> + <B value="0.74191" /> + <C value="224.79" /> + <D value="-11478" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0030572" /> + <B value="-268.6" /> + <C value="0.38244" /> + <D value="-0.0036549" /> + <E value="8.2114E-07" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="540" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000070276" /> + <B value="1.0203" /> + <C value="189.91" /> + <D value="62690" /> + <Tmin units="K" value="540" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012384" /> + <B value="521.02" /> + <C value="-5.5892" /> + <D value="0.0063731" /> + <E value="-0.0000072097" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="775.84" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-13543" /> + <B value="616.65" /> + <C value="-0.42898" /> + <D value="0.00010942" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.019" /> + <B value="4568.9" /> + <C value="-104.99" /> + <Tmin units="K" value="489.6" /> + <Tmax units="K" value="715.37" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0631" /> + <B value="-0.011145" /> + <Tmin units="K" value="413" /> + <Tmax units="K" value="540" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.345195" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.183731E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="343.4411" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="104.66" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0460999" /> +<SpecificGravity name="Specific gravity" units="_" value="1.164317" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.53864" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.102198" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2452" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.232" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.53864" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24810" /> +<UnifacVLE name="UNIFAC" > + <group id="37" value="2" /> + <group id="10" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="43" value="2" /> + <group id="9" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="29" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="37" value="2" /> + <group id="10" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="36" value="2" /> + <group id="9" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="106-50-3" /> +<Smiles name="SMILES" value="c1(N)ccc(N)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2752" /> +<CompoundID name="Name" value="Piperazine" /> +<StructureFormula name="Structure" value="-NHCH2CH2NHCH2CH2-" /> +<Family name="Family" value="37" /> +<CriticalTemperature name="Critical temperature" units="K" value="656.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5420000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.267" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.2652" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="419.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="379.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="379.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="26372.2" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.1356" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.129371" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.269668" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.035E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17960" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.90339E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05708" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.38E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.26E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.7E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="321000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.17E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.76E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.576" /> + <B value="-0.0026896" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4074" /> + <B value="0.323" /> + <C value="638" /> + <D value="0.28571" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="638" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="143.27" /> + <B value="-11245" /> + <C value="-17.657" /> + <D value="0.0000096236" /> + <E value="2" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="638" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6945E+07" /> + <B value="0.99602" /> + <C value="-2.0069" /> + <D value="2.4018" /> + <E value="-0.97129" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="638" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-377150" /> + <B value="4505.5" /> + <C value="-17.799" /> + <D value="0.035442" /> + <E value="-0.000026404" /> + <Tmin units="K" value="295" /> + <Tmax units="K" value="384.6" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="32886.27" /> + <B value="346.6189" /> + <C value="0.473406" /> + <D value="-0.000434168" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="638" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68463" /> + <B value="-744.16" /> + <C value="13.556" /> + <D value="-0.00073698" /> + <E value="1.7652E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16381" /> + <B value="-201.87" /> + <C value="-47.429" /> + <D value="-2534.9" /> + <E value="-24066" /> + <Tmin units="K" value="319" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="24.341" /> + <B value="105.42" /> + <C value="-5.6537" /> + <D value="0.0000060109" /> + <E value="2" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="419.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.0000022951" /> + <B value="0.42453" /> + <C value="937.27" /> + <D value="-18307" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.029211" /> + <B value="-334.85" /> + <C value="0.86034" /> + <D value="-0.0073343" /> + <E value="0.0000029317" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="419.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0014866" /> + <B value="0.6319" /> + <C value="-11.551" /> + <D value="345800" /> + <Tmin units="K" value="419.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="106" /> + <A value="0.0533278" /> + <B value="1.232" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="656.3" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-51888" /> + <B value="720.62" /> + <C value="-0.52354" /> + <D value="0.00013324" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.737" /> + <B value="3535.7" /> + <C value="-73.202" /> + <Tmin units="K" value="392.09" /> + <Tmax units="K" value="573.29" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.2893" /> + <B value="-0.010036" /> + <Tmin units="K" value="379.15" /> + <Tmax units="K" value="419.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.304509" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.901426E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="712.6282" /> +<RacketParameter name="Rackett parameter" units="_" value="0.323" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.78" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0290647" /> +<SpecificGravity name="Specific gravity" units="_" value="0.720588" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.41376" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.129371" /> +<UniquacR name="UNIQUAC r" units="_" value="3.7628" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.952" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.41376" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17960" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.129371" /> +<UnifacVLE name="UNIFAC" > + <group id="33" value="2" /> + <group id="2" value="2" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="13" value="4" /> + <group id="30" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="33" value="2" /> + <group id="2" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="32" value="2" /> + <group id="2" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-85-0" /> +<Smiles name="SMILES" value="N1CCNCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="6862" /> +<CompoundID name="Name" value="Methylethanolamine" /> +<StructureFormula name="Structure" value="CH3NHCH2CH2OH" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="630" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5300000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.25901" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="432.388" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="268.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="268.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="11.1091" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="75.112" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.082206" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.604" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.035E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25930" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.2E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05025" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.98E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6.11E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="344000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8760000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.36403" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.01E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="16.367" /> + <B value="-0.0076153" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="107.46" /> + <Tmax units="K" value="268.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.982868" /> + <B value="0.255663" /> + <C value="630" /> + <D value="0.231239" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="610.98" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="101.1268" /> + <B value="-9896.461" /> + <C value="-11.12231" /> + <D value="4.333878E-06" /> + <E value="2" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="630" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.3715E+07" /> + <B value="1.1304" /> + <C value="-1.7736" /> + <D value="1.7333" /> + <E value="-0.66961" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="610.98" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="1490" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="268.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="65879.9" /> + <B value="415.0007" /> + <C value="0.00004583" /> + <D value="2.109E-09" /> + <E value="-0.0000030816" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="465" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50351" /> + <B value="-464.92" /> + <C value="12.353" /> + <D value="0.00032078" /> + <E value="-1.1521E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16573" /> + <B value="-171.59" /> + <C value="-61.863" /> + <D value="-10326" /> + <E value="-8446.2" /> + <Tmin units="K" value="315" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.8113" /> + <B value="2947" /> + <C value="-0.99316" /> + <D value="4.0603E-07" /> + <E value="2" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="431.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.1919E-07" /> + <B value="0.70935" /> + <C value="211" /> + <D value="-8775.4" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.011378" /> + <B value="-96.849" /> + <C value="-0.47605" /> + <D value="-0.0029428" /> + <E value="4.7129E-07" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="431.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00021463" /> + <B value="0.94857" /> + <C value="622.07" /> + <D value="15372" /> + <Tmin units="K" value="431.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011359" /> + <B value="194.04" /> + <C value="-4.2168" /> + <D value="0.0039447" /> + <E value="-0.0000077857" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="610.98" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-3617.1" /> + <B value="432.68" /> + <C value="-0.26594" /> + <D value="0.000065752" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.175" /> + <B value="3679.7" /> + <C value="-85.876" /> + <Tmin units="K" value="382.76" /> + <Tmax units="K" value="557.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="3.6732" /> + <B value="-0.027534" /> + <Tmin units="K" value="268.65" /> + <Tmax units="K" value="431.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.267184" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.934566E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="331.2366" /> +<RacketParameter name="Rackett parameter" units="_" value="0.262" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="51.847" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0337966" /> +<SpecificGravity name="Specific gravity" units="_" value="0.94" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.604" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.082206" /> +<UniquacR name="UNIQUAC r" units="_" value="3.7825" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.524" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor 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value="Dimethylethanolamine" /> +<StructureFormula name="Structure" value="HOCH2CH2N(CH3)2" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="571.82" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4140000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.331" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="404.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="214.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="214.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0376223" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="89.1362" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.101094" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.710963" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.46249E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22790" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06017" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.63E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.02E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.64E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="384000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.65E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="13.805" /> + <B value="-0.0080578" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="85.66" /> + <Tmax units="K" value="214.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.87166" /> + <B value="0.26133" /> + <C value="571.82" /> + <D value="0.28585" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="571.82" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="121.6094" /> + <B value="-10451.37" /> + <C value="-14.23754" /> + <D value="0.000006927" /> + <E value="2" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="571.82" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.9011E+07" /> + <B value="0.56455" /> + <C value="-0.031757" /> + <D value="-0.28621" /> + <E value="0.17191" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="571.82" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="1800" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="214.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="66692" /> + <B value="-55.489" /> + <C value="10.897" /> + <D value="0.0047237" /> + <E value="-0.0000030382" /> + <Tmin units="K" value="299.91" /> + <Tmax units="K" value="425.91" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="71203" /> + <B value="-582.55" /> + <C value="12.891" /> + <D value="-0.000082299" /> + <E value="3.2172E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21155" /> + <B value="-189.81" /> + <C value="-51.091" /> + <D value="-19900" /> + <E value="29045" /> + <Tmin units="K" value="285.91" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-15.376" /> + <B value="3350.8" /> + <C value="-0.34232" /> + <D value="9.4723E-07" /> + <E value="2" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="457.46" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2904E-07" /> + <B value="0.77955" /> + <C value="165.36" /> + <D value="-6888.3" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.083559" /> + <B value="-10.945" /> + <C value="-0.99458" /> + <D value="-0.00097463" /> + <E value="-8.1342E-07" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="407.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00023136" /> + <B value="0.92757" /> + <C value="412.5" /> + <D value="95357" /> + <Tmin units="K" value="407.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0127" /> + <B value="89.713" /> + <C value="-3.389" /> + <D value="0.0019204" /> + <E value="-0.0000065659" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="571.82" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-13496" /> + <B value="570.3" /> + <C value="-0.37223" /> + <D value="0.000097254" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.242" /> + <B value="3423.1" /> + <C value="-87.75" /> + <Tmin units="K" value="345.92" /> + <Tmax units="K" value="500.29" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="4.354" /> + <B value="-0.033071" /> + <Tmin units="K" value="214.15" /> + <Tmax units="K" value="457.46" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.32159" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.469723E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="296.5367" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="99.66" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0423961" /> +<SpecificGravity name="Specific gravity" units="_" value="0.892" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.710963" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.101094" /> +<UniquacR name="UNIQUAC r" units="_" value="4.4363" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.068" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.710963" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22790" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.101094" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="15" value="1" /> + <group id="36" value="1" /> + <group id="1" value="2" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="15" value="1" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="1" /> + <group id="15" value="1" /> + <group id="36" value="1" /> + <group id="1" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="14" value="1" /> + <group id="35" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-01-0" /> +<Smiles name="SMILES" value="CN(C)CCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1760" /> +<CompoundID name="Name" value="Nitromethane" /> +<StructureFormula name="Structure" value="CH3NO2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="588" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5870000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.173" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.208" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.35" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="244.6" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="244.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="146.529" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="61.04" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.05396" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.348026" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.3544E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25700" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.15E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03047" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.69E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.48E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6940000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="275000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9703000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.13877" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.432E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="24.924" /> + <B value="-0.011419" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="97.84" /> + <Tmax units="K" value="244.6" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.2195" /> + <B value="0.22476" /> + <C value="588.16" /> + <D value="0.2787" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="588.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="93.27" /> + <B value="-7345.1" /> + <C value="-10.689" /> + <D value="0.0000086998" /> + <E value="2" /> + <Tmin units="K" value="244.15" /> + <Tmax units="K" value="588.15" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.160998E+07" /> + <B value="-0.662124" /> + <C value="2.67118" /> + <D value="-2.702805" /> + <E value="0.931262" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="570.07" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="24756" /> + <B value="206.1" /> + <C value="2.378" /> + <D value="-0.021867" /> + <E value="0.000053521" /> + <Tmin units="K" value="59.98" /> + <Tmax units="K" value="235.46" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="80588" /> + <B value="345.48" /> + <C value="6.7575" /> + <D value="0.0084794" /> + <E value="-0.0000031326" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="473.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="38681" /> + <B value="-615.84" /> + <C value="11.895" /> + <D value="0.000023118" /> + <E value="-2.9677E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.09758" /> + <B value="-168.84" /> + <C value="-42.71" /> + <D value="-11412" /> + <E value="-9713.2" /> + <Tmin units="K" value="294" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.411" /> + <B value="1047.6" /> + <C value="-0.095445" /> + <D value="6.9198E-07" /> + <E value="2" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="374.35" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.2141E-07" /> + <B value="0.64539" /> + <C value="383.4" /> + <D value="-1344.5" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.050889" /> + <B value="-150.55" /> + <C value="-0.2952" /> + <D value="-0.0028403" /> + <E value="-0.0000022109" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="374.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000031393" /> + <B value="1.1117" /> + <C value="-91.903" /> + <D value="128140" /> + <Tmin units="K" value="374.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.04012" /> + <B value="-18.606" /> + <C value="-1.9227" /> + <D value="-0.0017487" /> + <E value="-7.2781E-07" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="570.07" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="34888" /> + <B value="-9.1625" /> + <C value="0.42886" /> + <D value="-0.00055882" /> + <E value="2.2116E-07" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="1000" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-17.75919" /> + <B value="-10000" /> + <C value="-118.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.699" /> + <B value="3368.7" /> + <C value="-43.222" /> + <Tmin units="K" value="353.09" /> + <Tmax units="K" value="515.82" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.171" /> + <B value="-0.01068" /> + <Tmin units="K" value="244.6" /> + <Tmax units="K" value="374.35" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.16151" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.84307E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="134.6848" /> +<RacketParameter name="Rackett parameter" units="_" value="0.208" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="39.59" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.9816" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0238563" /> +<SpecificGravity name="Specific gravity" units="_" value="1.141871" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.348026" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.05396" /> +<UniquacR name="UNIQUAC r" units="_" value="2.0086" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.868" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="1.02291" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.348026" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="257" /> +<UnifacVLE name="UNIFAC" > + <group id="55" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="44" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="33" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="55" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="54" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-52-5" /> +<Smiles name="SMILES" value="CN(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1761" /> +<CompoundID name="Name" value="Nitroethane" /> +<StructureFormula name="Structure" value="CH3CH2NO2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="557.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.236" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="387.22" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="183.63" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="183.63" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0317711" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="75.0666" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0720005" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.672348" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.7949E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23090" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.22E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0407" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.02E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.022E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4900000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="315400" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9853000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.53" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.25E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.737" /> + <B value="-0.01194" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="73.45" /> + <Tmax units="K" value="183.63" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.90007" /> + <B value="0.22451" /> + <C value="593.01" /> + <D value="0.26359" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="593" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.03385" /> + <B value="-7188.308" /> + <C value="-8.680357" /> + <D value="0.0000053196" /> + <E value="2" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="595" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.428692E+07" /> + <B value="0.314015" /> + <C value="-0.225443" /> + <D value="1.068645" /> + <E value="-0.953684" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="549.91" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="5490.6" /> + <B value="767.61" /> + <C value="-3.7362" /> + <D value="0.014315" /> + <E value="-0.000017981" /> + <Tmin units="K" value="80" /> + <Tmax units="K" value="180" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="67990" /> + <B value="798.52" /> + <C value="2.4874" /> + <D value="0.02816" /> + <E value="-0.000027001" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="387.22" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="48198" /> + <B value="-581.79" /> + <C value="12.283" /> + <D value="0.000023838" /> + <E value="-2.2739E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.15234" /> + <B value="-172.56" /> + <C value="-45.201" /> + <D value="-57753" /> + <E value="108450" /> + <Tmin units="K" value="296.5" /> + <Tmax units="K" value="1892.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="15.403" /> + <B value="194.75" /> + <C value="-4.2217" /> + <D value="0.0000078126" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="387.22" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.4631E-07" /> + <B value="0.70062" /> + <C value="285.76" /> + <D value="-1030.8" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1486" /> + <B value="6.324" /> + <C value="-1.0708" /> + <D value="0.00009663" /> + <E value="-0.0000015981" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="387.22" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0011064" /> + <B value="0.69186" /> + <C value="675.03" /> + <D value="236860" /> + <Tmin units="K" value="387.22" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0024376" /> + <B value="342.16" /> + <C value="-7.0402" /> + <D value="0.016727" /> + <E value="-0.000027883" /> + <Tmin units="K" value="183.63" /> + <Tmax units="K" value="549.91" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="10768" /> + <B value="271.27" /> + <C value="-0.13688" /> + <D value="0.000024329" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-22.38503" /> + <B value="-9850" /> + <C value="-59.1" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.48" /> + <B value="3381.9" /> + <C value="-47.509" /> + <Tmin units="K" value="334.45" /> + <Tmax units="K" value="500" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6566" /> + <B value="-0.011965" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="387.22" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.215813" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.175128E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="236.916" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="60.11" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0298367" /> +<SpecificGravity name="Specific gravity" units="_" value="1.054543" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.380324" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0720005" /> +<UniquacR name="UNIQUAC r" units="_" value="2.6829" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.408" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.380324" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23090" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0720005" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="56" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="45" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="33" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="56" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="55" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-24-3" /> +<Smiles name="SMILES" value="CCN(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1762" /> +<CompoundID name="Name" value="1-nitropropane" /> +<StructureFormula name="Structure" value="CH3CH2CH2NO2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="605" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4350000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.288" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.249" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="404.33" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="169.16" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="169.16" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000688982" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="89.0932" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0894679" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.412773" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.359E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21290" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.22E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05093" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.37E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.24E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="335000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="355600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9220000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.09" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.859E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.957" /> + <B value="-0.010505" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="67.66" /> + <Tmax units="K" value="169.16" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.85075" /> + <B value="0.24483" /> + <C value="605" /> + <D value="0.27413" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="605" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="38.65807" /> + <B value="-5750.644" /> + <C value="-2.115655" /> + <D value="-1.225423E-06" /> + <E value="2" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="605" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.6307E+07" /> + <B value="0.47767" /> + <C value="-0.18338" /> + <D value="0.057255" /> + <E value="-0.028311" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="605" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="131170" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="605" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-8835.6" /> + <B value="176.43" /> + <C value="9.53" /> + <D value="0.0096176" /> + <E value="-0.0000099253" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="404.33" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="57745" /> + <B value="-538.37" /> + <C value="12.483" /> + <D value="0.00011202" /> + <E value="-5.1502E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.18935" /> + <B value="-215.56" /> + <C value="-56.681" /> + <D value="-61127" /> + <E value="111790" /> + <Tmin units="K" value="302.5" /> + <Tmax units="K" value="1934.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-19.997" /> + <B value="1653" /> + <C value="1.2605" /> + <D value="0.0000015194" /> + <E value="2" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="404.33" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7108E-07" /> + <B value="0.7401" /> + <C value="220.03" /> + <D value="-15.073" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.068381" /> + <B value="13.221" /> + <C value="-1.3628" /> + <D value="-0.00024357" /> + <E value="-0.0000012535" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="404.33" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0022117" /> + <B value="0.61538" /> + <C value="875.34" /> + <D value="312410" /> + <Tmin units="K" value="404.33" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035529" /> + <B value="0.58517" /> + <C value="-2.3314" /> + <D value="-0.00099947" /> + <E value="-0.0000011138" /> + <Tmin units="K" value="169.16" /> + <Tmax units="K" value="605" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8797.2" /> + <B value="373.51" /> + <C value="-0.1991" /> + <D value="0.000038609" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.552" /> + <B value="3564.5" /> + <C value="-49.073" /> + <Tmin units="K" value="363.15" /> + <Tmax units="K" value="536.18" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6872" /> + <B value="-0.011404" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="404.33" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.270875" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.535366E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="264.8416" /> +<RacketParameter name="Rackett parameter" units="_" value="0.249" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="80.63" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0376918" /> +<SpecificGravity name="Specific gravity" units="_" value="1.006497" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.412773" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0894679" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3573" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.948" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.412773" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21290" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0894679" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="56" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="45" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="33" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="56" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="55" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="108-03-2" /> +<Smiles name="SMILES" value="CCCN(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1763" /> +<CompoundID name="Name" value="2-nitropropane" /> +<StructureFormula name="Structure" value="CH3CH(NO2)CH3" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="595" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4450000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.288" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.26" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="393.4" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="181.83" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="181.83" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.021584" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="89.0932" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0905535" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.383568" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.273E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20530" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.24E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05092" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.36E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.39E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.2803E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="347700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7790000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.846E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.679" /> + <B value="-0.0096732" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.73" /> + <Tmax units="K" value="181.83" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.27031" /> + <B value="0.13967" /> + <C value="595" /> + <D value="0.17588" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="594" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="57.04038" /> + <B value="-6262.318" /> + <C value="-4.993807" /> + <D value="1.61213E-06" /> + <E value="2" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="594" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.543435E+07" /> + <B value="0.377393" /> + <C value="0.18894" /> + <D value="-0.0391329" /> + <E value="-0.243258" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="594" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="131170" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="595" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="67863" /> + <B value="138.63" /> + <C value="8.8679" /> + <D value="0.01051" /> + <E value="-0.00001051" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="393.4" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="58543" /> + <B value="-558.36" /> + <C value="12.559" /> + <D value="0.000040137" /> + <E value="-3.1383E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17935" /> + <B value="-204.53" /> + <C value="-50.86" /> + <D value="-56062" /> + <E value="103000" /> + <Tmin units="K" value="297" /> + <Tmax units="K" value="1899" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-26.48" /> + <B value="1441.6" /> + <C value="2.6439" /> + <D value="-0.0000074647" /> + <E value="2" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="393.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000005644" /> + <B value="0.32789" /> + <C value="1291.7" /> + <D value="6279.8" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.085284" /> + <B value="-50.915" /> + <C value="-1.467" /> + <D value="-0.0035856" /> + <E value="-0.000001687" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="393.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0042281" /> + <B value="0.52696" /> + <C value="790.25" /> + <D value="431610" /> + <Tmin units="K" value="393.4" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015626" /> + <B value="18.663" /> + <C value="-2.7222" /> + <D value="-0.00050234" /> + <E value="-0.0000033626" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="594" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="7449" /> + <B value="381.45" /> + <C value="-0.20531" /> + <D value="0.000039841" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.572" /> + <B value="3562.3" /> + <C value="-38.858" /> + <Tmin units="K" value="363.15" /> + <Tmax units="K" value="528.92" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9011" /> + <B value="-0.014208" /> + <Tmin units="K" value="181.83" /> + <Tmax units="K" value="393.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.270821" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.20499E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="304.3226" /> +<RacketParameter name="Rackett parameter" units="_" value="0.26" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="80.63" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0372943" /> +<SpecificGravity name="Specific gravity" units="_" value="0.994733" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.383568" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0905535" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3573" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.948" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.383568" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20530" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0905535" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="56" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="45" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="33" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="56" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="55" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-46-9" /> +<Smiles name="SMILES" value="CC(N(=O)=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1769" /> +<CompoundID name="Name" value="1-nitrobutane" /> +<StructureFormula name="Structure" value="CH3(CH2)3NO2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="623" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.338" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="425.92" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="191.82" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="191.82" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00329301" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="103.12" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.106476" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.454584" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.558E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20780" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.13E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06116" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.72E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.439E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.5E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="379100" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.27E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.08195" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.46965E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="13.265" /> + <B value="-0.0086439" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="76.73" /> + <Tmax units="K" value="191.82" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.709" /> + <B value="0.24401" /> + <C value="623" /> + <D value="0.28339" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="600.31" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="275.2044" /> + <B value="-15483.84" /> + <C value="-38.70231" /> + <D value="0.0000386" /> + <E value="2" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="623" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.525605E+07" /> + <B value="-1.025854" /> + <C value="4.47262" /> + <D value="-4.675607" /> + <E value="1.466497" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="600.31" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="1900" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="191.82" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="56152" /> + <B value="6.6387" /> + <C value="10.762" /> + <D value="0.003942" /> + <E value="-0.0000013791" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="467.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="69545" /> + <B value="-548.77" /> + <C value="12.729" /> + <D value="0.0001233" /> + <E value="-6.7656E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.22917" /> + <B value="-262.47" /> + <C value="-73.827" /> + <D value="-67561" /> + <E value="117970" /> + <Tmin units="K" value="311.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.4776" /> + <B value="1274.9" /> + <C value="-0.51437" /> + <D value="0.0000019485" /> + <E value="2" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="425.92" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.0308E-08" /> + <B value="0.82266" /> + <C value="144.36" /> + <D value="-9193.7" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.088752" /> + <B value="4.014" /> + <C value="-1.2388" /> + <D value="-0.00043694" /> + <E value="-0.0000009691" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="425.92" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013665" /> + <B value="0.98745" /> + <C value="630.3" /> + <D value="15608" /> + <Tmin units="K" value="425.92" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.043136" /> + <B value="2.5171" /> + <C value="-2.3094" /> + <D value="-0.00084543" /> + <E value="-8.2017E-07" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="600.31" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1162" /> + <B value="505.07" /> + <C value="-0.28865" /> + <D value="0.000060633" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.871" /> + <B value="3253.5" /> + <C value="-77.411" /> + <Tmin units="K" value="383.15" /> + <Tmax units="K" value="554.92" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.177" /> + <B value="-0.015145" /> + <Tmin units="K" value="191.82" /> + <Tmax units="K" value="425.92" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.327091" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.926947E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="268.7988" /> +<RacketParameter name="Rackett parameter" units="_" value="0.248" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="101.15" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0450147" /> +<SpecificGravity name="Specific gravity" units="_" value="0.978442" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.454584" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.106476" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0317" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.488" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.454584" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20780" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106476" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="56" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="45" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="3" /> + <group id="33" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="56" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="2" /> + <group id="55" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="627-05-4" /> +<Smiles name="SMILES" value="CCCCN(=O)=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1778" /> +<CompoundID name="Name" value="O-nitrotoluene" /> +<StructureFormula name="Structure" value="C6H4(NO2)(CH3)" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="720" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.441" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.28" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="494.85" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="269.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="269.98" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.72928" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="137.136" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.118442" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.487824" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.309E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21420" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.25E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07379" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="4.71E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.715E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.148E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2029" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.5914E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.967" /> + <B value="-0.0045272" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="107.99" /> + <Tmax units="K" value="269.98" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.49527" /> + <B value="0.21852" /> + <C value="720" /> + <D value="0.27202" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="720" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="110.496" /> + <B value="-10356.21" /> + <C value="-12.86215" /> + <D value="7.080827E-06" /> + <E value="2" /> + <Tmin units="K" value="265" /> + <Tmax units="K" value="720" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.853006E+07" /> + <B value="0.959622" /> + <C value="-1.263212" /> + <D value="1.073123" /> + <E value="-0.436452" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="720" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="23321" /> + <B value="179.27" /> + <C value="6.0748" /> + <D value="-0.034038" /> + <E value="0.000061259" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="269.98" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="167320" /> + <B value="675.67" /> + <C value="2.8482" /> + <D value="0.023742" /> + <E value="-0.00001748" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="540" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="126830" /> + <B value="-1053.5" /> + <C value="13.982" /> + <D value="-0.0011308" /> + <E value="3.2272E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25342" /> + <B value="-324.82" /> + <C value="-137.34" /> + <D value="-228340" /> + <E value="439210" /> + <Tmin units="K" value="360" /> + <Tmax units="K" value="1980" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-227.78" /> + <B value="9560.6" /> + <C value="33.954" /> + <D value="-0.00004379" /> + <E value="2" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="576" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.9111E-08" /> + <B value="0.92063" /> + <C value="61.279" /> + <D value="-2619.3" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.28005" /> + <B value="20.455" /> + <C value="-0.90478" /> + <D value="0.000049377" /> + <E value="-4.8022E-07" /> + <Tmin units="K" value="216" /> + <Tmax units="K" value="576" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013501" /> + <B value="0.95252" /> + <C value="632.43" /> + <D value="27080" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.07846" /> + <B value="-32.848" /> + <C value="-1.5968" /> + <D value="-0.0015031" /> + <E value="3.3724E-07" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="720" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13539" /> + <B value="550.05" /> + <C value="-0.32279" /> + <D value="0.000069576" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-20.0046" /> + <B value="-10000" /> + <C value="-82.2" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.718" /> + <B value="4428.1" /> + <C value="-60.639" /> + <Tmin units="K" value="435.78" /> + <Tmax units="K" value="645" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.2034" /> + <B value="-0.01309" /> + <Tmin units="K" value="269.98" /> + <Tmax units="K" value="576" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.398619" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.543371E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="480.8555" /> +<RacketParameter name="Rackett parameter" units="_" value="0.28" /> +<FullerVolume name="Fuller et al. diffusion 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<group id="12" value="1" /> + <group id="58" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="47" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="34" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="58" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="57" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="88-72-2" /> +<Smiles name="SMILES" value="c1(C)c(N(=O)=O)cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1779" /> +<CompoundID name="Name" value="P-nitrotoluene" /> +<StructureFormula name="Structure" value="C6H4(NO2)(CH3)" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="736" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.441" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="511.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="325.05" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="324.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="40.4829" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="137.136" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.121894" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.542405" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.371E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21110" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.48E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07379" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.1E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.554E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.6676E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.178424" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.553E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.955" /> + <B value="-0.0051608" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="324.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.76802" /> + <B value="0.27463" /> + <C value="736" /> + <D value="0.3126" /> + <Tmin units="K" value="320.15" /> + <Tmax units="K" value="720.99" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="115.4618" /> + <B value="-11239.6" /> + <C value="-13.3636" /> + <D value="5.387653E-06" /> + <E value="2" /> + <Tmin units="K" value="324.75" /> + <Tmax units="K" value="743" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.550237E+08" /> + <B value="1.89329" /> + <C value="-1.014085" /> + <D value="-0.0168324" /> + <E value="-0.442436" /> + <Tmin units="K" value="324.75" /> + <Tmax units="K" value="720.99" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8048.3" /> + <B value="609060" /> + <C value="-6008.8" /> + <D value="19.783" /> + <E value="-0.021716" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="307.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="90280" /> + <B value="945.96" /> + <C value="3.9359" /> + <D value="0.019415" /> + <E value="-0.000013352" /> + <Tmin units="K" value="324.75" /> + <Tmax units="K" value="557.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="126830" /> + <B value="-1053.5" /> + <C value="13.982" /> + <D value="-0.0011308" /> + <E value="3.2272E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.3096" /> + <B value="-430.56" /> + <C value="-175.46" /> + <D value="-349500" /> + <E value="685920" /> + <Tmin units="K" value="371.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-164.01" /> + <B value="7455.2" /> + <C value="23.73" /> + <D value="-0.000026464" /> + <E value="2" /> + <Tmin units="K" value="320.15" /> + <Tmax units="K" value="594.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.1207E-08" /> + <B value="0.91154" /> + <C value="64.997" /> + <D value="-92.66" /> + <Tmin units="K" value="324.75" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.1404" /> + <B value="23.385" /> + <C value="-1.2743" /> + <D value="-0.000067534" /> + <E value="-5.8708E-07" /> + <Tmin units="K" value="220.8" /> + <Tmax units="K" value="580.8" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000064675" /> + <B value="1.0353" /> + <C value="391.41" /> + <D value="37904" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.017488" /> + <B value="-28.223" /> + <C value="-2.4034" /> + <D value="-0.00054634" /> + <E value="-0.0000022569" /> + <Tmin units="K" value="324.75" /> + <Tmax units="K" value="720.99" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13539" /> + <B value="550.05" /> + <C value="-0.32279" /> + <D value="0.000069576" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-21.94037" /> + <B value="-10000" /> + <C value="-66.6" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.068" /> + <B value="4086.9" /> + <C value="-83.592" /> + <Tmin units="K" value="445" /> + <Tmax units="K" value="654.95" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.6317" /> + <B value="-0.0093276" /> + <Tmin units="K" value="320.15" /> + <Tmax units="K" value="594.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.398619" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.328918E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="238.341" /> +<RacketParameter name="Rackett parameter" units="_" value="0.229" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="107.72" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.054156" /> +<SpecificGravity name="Specific gravity" units="_" value="1.050112" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.542405" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.121894" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2801" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.272" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.425222" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21110" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.121894" /> 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value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="734" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.441" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="504" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="288.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="289.2" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="6.84272" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="137.136" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.118913" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.491987" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.468E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21470" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.41E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07379" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.27E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.58E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.502E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="380800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.406E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.21" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.5696E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.744" /> + <B value="-0.0041348" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="115.68" /> + <Tmax units="K" value="289.2" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50673" /> + <B value="0.22353" /> + <C value="734" /> + <D value="0.25642" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="734" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="174.0974" /> + <B value="-13266.49" /> + <C value="-22.50751" /> + <D value="0.0000146534" /> + <E value="2" /> + <Tmin units="K" value="289.2" /> + <Tmax units="K" value="734" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.23147E+08" /> + <B value="2.991682" /> + <C value="-5.10633" /> + <D value="3.432299" /> + <E value="-0.844633" /> + <Tmin units="K" value="289.2" /> + <Tmax units="K" value="734" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="13048" /> + <B value="562.7" /> + <C value="1.2374" /> + <D value="-0.0092642" /> + <E value="0.000017191" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="289.2" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="165480" /> + <B value="678.6" /> + <C value="2.6976" /> + <D value="0.024579" /> + <E value="-0.000018568" /> + <Tmin units="K" value="289.2" /> + <Tmax units="K" value="550.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="126830" /> + <B value="-1053.5" /> + <C value="13.982" /> + <D value="-0.0011308" /> + <E value="3.2272E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.2479" /> + <B value="-319.54" /> + <C value="-155.56" /> + <D value="-309650" /> + <E value="619890" /> + <Tmin units="K" value="367" /> + <Tmax units="K" value="1687" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-219.04" /> + <B value="9323.8" /> + <C value="32.506" /> + <D value="-0.000040609" /> + <E value="2" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="587.2" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.6657E-08" /> + <B value="0.9283" /> + <C value="56.912" /> + <D value="-1935.8" /> + <Tmin units="K" value="289.2" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.16653" /> + <B value="2.5129" /> + <C value="-1.0577" /> + <D value="-0.0003596" /> + <E value="-3.0249E-07" /> + <Tmin units="K" value="289.2" /> + <Tmax units="K" value="587.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013182" /> + <B value="0.95336" /> + <C value="611.68" /> + <D value="32295" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.028468" /> + <B value="-35.938" /> + <C value="-2.0197" /> + <D value="-0.0016065" /> + <E value="-6.1813E-07" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="710.53" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13539" /> + <B value="550.05" /> + <C value="-0.32279" /> + <D value="0.000069576" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-21.29583" /> + <B value="-10000" /> + <C value="-71.4" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.046" /> + <B value="4823.7" /> + <C value="-47.238" /> + <Tmin units="K" value="444.4" /> + <Tmax units="K" value="645" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.7259" /> + <B value="-0.011764" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="587.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.398619" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.686394E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="459.4169" /> +<RacketParameter name="Rackett parameter" units="_" value="0.275" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="107.72" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0536831" /> +<SpecificGravity name="Specific gravity" units="_" value="1.052241" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.491987" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.118913" /> +<UniquacR name="UNIQUAC r" units="_" value="4.2801" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.272" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.491987" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21470" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.118913" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="58" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="47" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="34" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="12" value="1" /> + <group id="58" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="11" value="1" /> + <group id="57" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="99-08-1" /> +<Smiles name="SMILES" value="c1(C)cc(N(=O)=O)ccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2743" /> +<CompoundID name="Name" value="2,4-dinitrotoluene" /> +<StructureFormula name="Structure" value="CH3(C6H3)(NO2)2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="814" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.245" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="553" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="333" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="342.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.8719" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="182.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.137448" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.712571" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.07E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21470" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.44E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08807" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.112E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.36E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.18E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.0126E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.416E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.4055" /> + <B value="-0.00020398" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="297.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.5108" /> + <B value="0.24037" /> + <C value="814" /> + <D value="0.26806" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="789.19" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="128.9329" /> + <B value="-13393.44" /> + <C value="-15.15736" /> + <D value="5.597038E-06" /> + <E value="2" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="814" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.2919E+08" /> + <B value="1.3248" /> + <C value="1.0872" /> + <D value="-4.8737" /> + <E value="2.858" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="789.19" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="48.36" /> + <B value="3539.4" /> + <C value="-18.134" /> + <D value="0.041289" /> + <E value="-0.000035254" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="297.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88958" /> + <B value="1324.4" /> + <C value="2.7528" /> + <D value="0.019721" /> + <E value="-0.000011079" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="590" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94512" /> + <B value="-582.56" /> + <C value="13.27" /> + <D value="-0.00026587" /> + <E value="5.3735E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31157" /> + <B value="-359" /> + <C value="-324.62" /> + <D value="-771130" /> + <E value="1449700" /> + <Tmin units="K" value="407" /> + <Tmax units="K" value="1871.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-41.408" /> + <B value="3947.7" /> + <C value="4.2203" /> + <D value="-0.0000035178" /> + <E value="2" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="590" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9809E-08" /> + <B value="1.0159" /> + <C value="22.316" /> + <D value="-3670.3" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.057001" /> + <B value="-67.01" /> + <C value="-0.90194" /> + <D value="-0.0013614" /> + <E value="-3.0209E-08" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="590" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00011852" /> + <B value="0.95914" /> + <C value="734.05" /> + <D value="13896" /> + <Tmin units="K" value="590" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.076326" /> + <B value="-4.6299" /> + <C value="-1.6478" /> + <D value="-0.0012028" /> + <E value="7.9965E-08" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="789.19" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14258" /> + <B value="768.51" /> + <C value="-0.52986" /> + <D value="0.00013246" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.142" /> + <B value="7851.3" /> + <C value="30.661" /> + <Tmin units="K" value="490" /> + <Tmax units="K" value="714.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.46" /> + <B value="-0.013192" /> + <Tmin units="K" value="342.65" /> + <Tmax units="K" value="590" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.483027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.938808E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="336.1519" /> +<RacketParameter name="Rackett parameter" units="_" value="0.245" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.08" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.065157" /> +<SpecificGravity name="Specific gravity" units="_" value="1.376363" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.712571" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.137448" /> +<UniquacR name="UNIQUAC r" units="_" value="5.7" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.712571" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21470" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.137448" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="47" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="34" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="57" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="121-14-2" /> +<Smiles name="SMILES" value="c1(C)c(N(=O)=O)cc(N(=O)=O)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2744" /> +<CompoundID name="Name" value="2,6-dinitrotoluene" /> +<StructureFormula name="Structure" value="CH3(C6H3)(NO2)2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="780" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.242" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="553" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="339" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="337.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="24.9565" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="182.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.136568" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.714206" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.887E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20760" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.37E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08807" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.112E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.86E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.32E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.12E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.429E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.4498" /> + <B value="-1.9264E-08" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="297.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.27332" /> + <B value="0.17415" /> + <C value="780" /> + <D value="0.22386" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="747.26" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="115.7657" /> + <B value="-12082.2" /> + <C value="-13.31782" /> + <D value="5.09858E-06" /> + <E value="2" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="770" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.041715E+08" /> + <B value="1.247529" /> + <C value="0.0309575" /> + <D value="-2.851863" /> + <E value="1.938855" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="770" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8264.5" /> + <B value="917.86" /> + <C value="-1.527" /> + <D value="0.0032636" /> + <E value="-0.0000030408" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="337.85" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="163490" /> + <B value="785.69" /> + <C value="5.0684" /> + <D value="0.014589" /> + <E value="-0.0000070833" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="558" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94512" /> + <B value="-582.56" /> + <C value="13.27" /> + <D value="-0.00026587" /> + <E value="5.3735E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.5317" /> + <B value="-704.49" /> + <C value="-124.14" /> + <D value="-895340" /> + <E value="2377800" /> + <Tmin units="K" value="385" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-70.386" /> + <B value="5310.9" /> + <C value="8.6262" /> + <D value="-0.0000081126" /> + <E value="2" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="558" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.9592E-08" /> + <B value="0.88167" /> + <C value="135.78" /> + <D value="-11605" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.039901" /> + <B value="-99.466" /> + <C value="-0.76681" /> + <D value="-0.0019329" /> + <E value="1.8512E-07" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="558" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00015932" /> + <B value="0.92355" /> + <C value="690.15" /> + <D value="19720" /> + <Tmin units="K" value="558" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012803" /> + <B value="255.04" /> + <C value="-4.0121" /> + <D value="0.0034159" /> + <E value="-0.0000055401" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="770" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14258" /> + <B value="768.51" /> + <C value="-0.52986" /> + <D value="0.00013246" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="26.68" /> + <B value="10368" /> + <C value="125.19" /> + <Tmin units="K" value="470" /> + <Tmax units="K" value="701.77" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-0.49935" /> + <B value="-0.0153" /> + <Tmin units="K" value="337.85" /> + <Tmax units="K" value="558" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.483027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.057052E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="308.1365" /> +<RacketParameter name="Rackett parameter" units="_" value="0.242" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.08" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0654633" /> +<SpecificGravity name="Specific gravity" units="_" value="1.383668" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.714206" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.136568" /> +<UniquacR name="UNIQUAC r" units="_" value="5.7" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.714206" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20760" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.136568" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="47" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="34" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="57" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="606-20-2" /> +<Smiles name="SMILES" value="c1c(N(=O)=O)c(C)c(N(=O)=O)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2745" /> +<CompoundID name="Name" value="3,4-dinitrotoluene" /> +<StructureFormula name="Structure" value="CH3(C6H3)(NO2)2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="842" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.237" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="610" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="331.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="331.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2.66366" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="182.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.139231" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.709209" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.859E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21410" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.13E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08807" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.112E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.58E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.59E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.08E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.466E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.1125" /> + <B value="-0.0030536" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="132.58" /> + <Tmax units="K" value="332" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.48567" /> + <B value="0.23619" /> + <C value="842" /> + <D value="0.28583" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="842" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="62.33838" /> + <B value="-11025.98" /> + <C value="-5.109566" /> + <D value="1.997931E-07" /> + <E value="2" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="842" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.888359E+07" /> + <B value="-1.153409" /> + <C value="5.750305" /> + <D value="-8.495374" /> + <E value="4.124815" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="842" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8196.6" /> + <B value="920.11" /> + <C value="-1.551" /> + <D value="0.0033644" /> + <E value="-0.0000031849" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="331.45" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="144440" /> + <B value="677.88" /> + <C value="6.2554" /> + <D value="0.011911" /> + <E value="-0.000005235" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="610" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94512" /> + <B value="-582.56" /> + <C value="13.27" /> + <D value="-0.00026587" /> + <E value="5.3735E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.28426" /> + <B value="-305.85" /> + <C value="-425.92" /> + <D value="-1893800" /> + <E value="4300100" /> + <Tmin units="K" value="421" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.817" /> + <B value="2734.2" /> + <C value="0.029663" /> + <D value="-2.4471E-08" /> + <E value="2" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="610" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.8655E-08" /> + <B value="0.96106" /> + <C value="104.06" /> + <D value="-10189" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.082395" /> + <B value="-25.284" /> + <C value="-1.0996" /> + <D value="-0.00075328" /> + <E value="-2.6136E-07" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="610" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0001043" /> + <B value="0.96342" /> + <C value="702.61" /> + <D value="22699" /> + <Tmin units="K" value="610" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.012927" /> + <B value="157.29" /> + <C value="-3.3747" /> + <D value="0.0014221" /> + <E value="-0.000003365" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="842" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14258" /> + <B value="768.51" /> + <C value="-0.52986" /> + <D value="0.00013246" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="26.341" /> + <B value="10770" /> + <C value="116.96" /> + <Tmin units="K" value="519.55" /> + <Tmax units="K" value="740" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.4661" /> + <B value="-0.013088" /> + <Tmin units="K" value="331.45" /> + <Tmax units="K" value="610" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.483027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.261456E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="308.5456" /> +<RacketParameter name="Rackett parameter" units="_" value="0.237" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.08" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0651537" /> +<SpecificGravity name="Specific gravity" units="_" value="1.348237" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.709209" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.139231" /> +<UniquacR name="UNIQUAC r" units="_" value="5.7" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.709209" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21410" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.139231" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="47" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="34" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="57" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="610-39-9" /> +<Smiles name="SMILES" value="c1c(N(=O)=O)c(N(=O)=O)cc(C)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2748" /> +<CompoundID name="Name" value="2,5-dinitrotoluene" /> +<StructureFormula name="Structure" value="CH3(C6H3)(NO2)2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="814" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.237" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="590" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="325.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="323.48" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="3.04164" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="182.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.135666" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.712285" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.997E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21390" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.93E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08807" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.112E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.71E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.36E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.03E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.446E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.3517" /> + <B value="-0.0032112" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="129.39" /> + <Tmax units="K" value="325.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50237" /> + <B value="0.23693" /> + <C value="814" /> + <D value="0.28571" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="814" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="90.89499" /> + <B value="-12036.13" /> + <C value="-9.395524" /> + <D value="2.853055E-06" /> + <E value="2" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="814" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.5817E+07" /> + <B value="-1.8578" /> + <C value="6.6656" /> + <D value="-8.4526" /> + <E value="3.8136" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="814" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8111.1" /> + <B value="922.97" /> + <C value="-1.582" /> + <D value="0.0034965" /> + <E value="-0.0000033776" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="323.48" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="152220" /> + <B value="711.2" /> + <C value="5.8598" /> + <D value="0.012789" /> + <E value="-0.0000058246" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="590" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94512" /> + <B value="-582.56" /> + <C value="13.27" /> + <D value="-0.00026587" /> + <E value="5.3735E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.34331" /> + <B value="-415.02" /> + <C value="-293.07" /> + <D value="-272710" /> + <E value="53719" /> + <Tmin units="K" value="407" /> + <Tmax units="K" value="1871" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.391" /> + <B value="2604.7" /> + <C value="-0.5024" /> + <D value="5.1688E-07" /> + <E value="2" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="590" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.8924E-08" /> + <B value="0.93015" /> + <C value="82.835" /> + <D value="-8099.3" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.078898" /> + <B value="-29.065" /> + <C value="-1.0796" /> + <D value="-0.00084649" /> + <E value="-2.5074E-07" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="590" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0001568" /> + <B value="0.92031" /> + <C value="704.11" /> + <D value="20197" /> + <Tmin units="K" value="590" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.014691" /> + <B value="149.15" /> + <C value="-3.2422" /> + <D value="0.0014191" /> + <E value="-0.0000035371" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="814" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14258" /> + <B value="768.51" /> + <C value="-0.52986" /> + <D value="0.00013246" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="25.215" /> + <B value="8927.2" /> + <C value="62.336" /> + <Tmin units="K" value="489.39" /> + <Tmax units="K" value="710.73" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.0809" /> + <B value="-0.013945" /> + <Tmin units="K" value="323.48" /> + <Tmax units="K" value="590" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.483027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.261456E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="298.2852" /> +<RacketParameter name="Rackett parameter" units="_" value="0.237" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.08" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0651127" /> +<SpecificGravity name="Specific gravity" units="_" value="1.377369" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.712285" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.135666" /> +<UniquacR name="UNIQUAC r" units="_" value="5.7" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.712285" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21390" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.135666" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="47" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="34" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="57" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="619-15-8" /> +<Smiles name="SMILES" value="c1(N(=O)=O)c(C)cc(N(=O)=O)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2749" /> +<CompoundID name="Name" value="3,5-dinitrotoluene" /> +<StructureFormula name="Structure" value="CH3(C6H3)(NO2)2" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="800" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2150000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.487" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="588" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="366.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="365.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="35.4684" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="182.134" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.140577" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.702302" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.314E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21440" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.44E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08807" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.112E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="2.71E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.34E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="414000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.29E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.437E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.0259" /> + <B value="-0.0027445" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="146.26" /> + <Tmax units="K" value="365.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.45727" /> + <B value="0.227" /> + <C value="814.01" /> + <D value="0.27155" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="814" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="63.61855" /> + <B value="-10355.64" /> + <C value="-5.423477" /> + <D value="2.374318E-07" /> + <E value="2" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="814" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.989509E+07" /> + <B value="-0.991558" /> + <C value="3.414071" /> + <D value="-4.448985" /> + <E value="2.238465" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="790.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="8551.8" /> + <B value="908.56" /> + <C value="-1.4311" /> + <D value="0.0028756" /> + <E value="-0.0000025075" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="365.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="211860" /> + <B value="-5.3058" /> + <C value="8.1208" /> + <D value="0.009225" /> + <E value="-0.0000034389" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="588" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="94512" /> + <B value="-582.56" /> + <C value="13.27" /> + <D value="-0.00026587" /> + <E value="5.3735E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.31159" /> + <B value="-362.24" /> + <C value="-319.87" /> + <D value="-785450" /> + <E value="1509600" /> + <Tmin units="K" value="407" /> + <Tmax units="K" value="1871" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-0.25652" /> + <B value="2097.7" /> + <C value="-2.0147" /> + <D value="0.0000014987" /> + <E value="2" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="588" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.7633E-08" /> + <B value="0.90246" /> + <C value="116.57" /> + <D value="-8469.6" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.029795" /> + <B value="-134.57" /> + <C value="-0.63203" /> + <D value="-0.0021751" /> + <E value="3.0388E-07" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="588" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00014433" /> + <B value="0.92815" /> + <C value="684.42" /> + <D value="24021" /> + <Tmin units="K" value="588" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.02022" /> + <B value="191.13" /> + <C value="-3.4062" /> + <D value="0.001628" /> + <E value="-0.0000032376" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="790.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14258" /> + <B value="768.51" /> + <C value="-0.52986" /> + <D value="0.00013246" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.061" /> + <B value="7289.5" /> + <C value="-7.1177" /> + <Tmin units="K" value="483.64" /> + <Tmax units="K" value="719.61" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.8766" /> + <B value="-0.012458" /> + <Tmin units="K" value="365.65" /> + <Tmax units="K" value="588" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.483027" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.219819E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="297.6324" /> +<RacketParameter name="Rackett parameter" units="_" value="0.238" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="122.08" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0647636" /> +<SpecificGravity name="Specific gravity" units="_" value="1.370051" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.702302" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.140577" /> +<UniquacR name="UNIQUAC r" units="_" value="5.7" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.376" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.702302" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21440" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.140577" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="47" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="3" /> + <group id="11" value="3" /> + <group id="34" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="3" /> + <group id="12" value="1" /> + <group id="58" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="3" /> + <group id="11" value="1" /> + <group id="57" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="618-85-9" /> +<Smiles name="SMILES" value="c1(C)cc(N(=O)=O)cc(N(=O)=O)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2747" /> +<CompoundID name="Name" value="2,4,6-trinitrotoluene" /> +<StructureFormula name="Structure" value="(CH3)C6H2(NO2)3" /> +<Family name="Family" value="39" /> +<CriticalTemperature name="Critical temperature" units="K" value="795" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3040000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="573" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="355" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="354" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.936248" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="227.131" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.154989" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.897249" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.914E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23070" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10235" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.217E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.64E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.844E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="460700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.12E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.2919E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.6459" /> + <B value="-0.0046892" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="352.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.99663" /> + <B value="0.34261" /> + <C value="803.06" /> + <D value="0.50647" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="803.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="245.81" /> + <B value="-20425" /> + <C value="-32.225" /> + <D value="0.00001503" /> + <E value="2" /> + <Tmin units="K" value="354" /> + <Tmax units="K" value="828" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.111008E+07" /> + <B value="-12.33056" /> + <C value="37.27643" /> + <D value="-41.67226" /> + <E value="16.622" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="778.11" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-337310" /> + <B value="4588.5" /> + <C value="-14.24" /> + <D value="0.030526" /> + <E value="-0.000030713" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="353.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="188750" /> + <B value="750.94" /> + <C value="4.5661" /> + <D value="0.019107" /> + <E value="-0.00001348" /> + <Tmin units="K" value="354" /> + <Tmax units="K" value="625" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="209680" /> + <B value="-1410.9" /> + <C value="14.902" /> + <D value="-0.0017672" /> + <E value="4.5403E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.37998" /> + <B value="-379.85" /> + <C value="-418.42" /> + <D value="-567110" /> + <E value="576970" /> + <Tmin units="K" value="414" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="92.002" /> + <B value="-1238.6" /> + <C value="-16.127" /> + <D value="0.000013297" /> + <E value="2" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="625" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.1205E-08" /> + <B value="0.89283" /> + <C value="134.66" /> + <D value="-13583" /> + <Tmin units="K" value="354" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.10196" /> + <B value="-488.31" /> + <C value="0.35873" /> + <D value="-0.0039133" /> + <E value="0.0000039064" /> + <Tmin units="K" value="357.2" /> + <Tmax units="K" value="393.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00015986" /> + <B value="0.89621" /> + <C value="647.63" /> + <D value="36973" /> + <Tmin units="K" value="625" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015319" /> + <B value="-305.07" /> + <C value="-0.19869" /> + <D value="-0.0050479" /> + <E value="5.8446E-07" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="778.11" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="63628" /> + <B value="610.44" /> + <C value="-0.32626" /> + <D value="0.000055813" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-21.91636" /> + <B value="-10000" /> + <C value="-66" /> + <Tmin units="K" value="274.7056" /> + <Tmax units="K" value="444.7056" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.3" /> + <B value="5815.6" /> + <C value="-83.892" /> + <Tmin units="K" value="478.74" /> + <Tmax units="K" value="703.26" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="0.72019" /> + <B value="-0.015685" /> + <Tmin units="K" value="353.15" /> + <Tmax units="K" value="625" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.571879" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.601759E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="368.565" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="136.53" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.070597" /> +<SpecificGravity name="Specific gravity" units="_" value="1.543387" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.897249" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.154989" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5886" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.08" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.897249" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="23070" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.154989" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="2" /> + <group id="12" value="1" /> + <group id="58" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="2" /> + <group id="11" value="1" /> + <group id="47" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="2" /> + <group id="11" value="4" /> + <group id="34" value="3" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="2" /> + <group id="12" value="1" /> + <group id="58" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="2" /> + <group id="11" value="1" /> + <group id="57" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="118-96-7" /> +<Smiles name="SMILES" value="c1(N(=O)=O)c(C)c(N(=O)=O)cc(N(=O)=O)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1255" /> +<CompoundID name="Name" value="Oxalic acid" /> +<StructureFormula name="Structure" value="HOOCCOOH" /> +<Family name="Family" value="52" /> +<CriticalTemperature name="Critical temperature" units="K" value="804" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7020000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.205" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.215" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="569" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="462.65" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="462.65" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2152.34" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.0349" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0614585" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.917597" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.22E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="35980" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.77E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03948" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.12E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.338E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6.614E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="343300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.01E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="19.12" /> + <B value="-0.0026428" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="85.15" /> + <Tmax units="K" value="462.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.0501" /> + <B value="0.215" /> + <C value="804" /> + <D value="0.28571" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="804" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="216.92" /> + <B value="-20979" /> + <C value="-27.004" /> + <D value="0.0000086326" /> + <E value="2" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="804" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.2079E+08" /> + <B value="0.30321" /> + <C value="0.62049" /> + <D value="-0.9257" /> + <E value="0.38682" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="786.03" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-11394" /> + <B value="847.14" /> + <C value="-3.3297" /> + <D value="0.0084208" /> + <E value="-0.0000077485" /> + <Tmin units="K" value="40.35" /> + <Tmax units="K" value="323" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="81965" /> + <B value="-1.9623" /> + <C value="9.0826" /> + <D value="0.0038828" /> + <E value="2.1663E-07" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="603" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="25231" /> + <B value="-1473.6" /> + <C value="15.259" /> + <D value="-0.0058042" /> + <E value="0.0000026122" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.1" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3016E-07" /> + <B value="0.7814" /> + <C value="154.56" /> + <D value="-3949.8" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.088775" /> + <B value="-213.56" /> + <C value="0.1118" /> + <D value="-0.0022725" /> + <E value="3.5301E-07" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="643.2" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.084868" /> + <B value="0.23486" /> + <C value="15441" /> + <D value="507600" /> + <Tmin units="K" value="569" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.011612" /> + <B value="847.01" /> + <C value="-7.1508" /> + <D value="0.0093795" /> + <E value="-0.0000092018" /> + <Tmin units="K" value="462.65" /> + <Tmax units="K" value="786.03" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-17972" /> + <B value="229.76" /> + <C value="-0.24007" /> + <D value="0.000093102" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.1" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.465" /> + <B value="5198.7" /> + <C value="-133.88" /> + <Tmin units="K" value="496.79" /> + <Tmax units="K" value="718.66" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.209305" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.959373E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="207.4664" /> +<RacketParameter name="Rackett parameter" units="_" value="0.215" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="60.86" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0276727" /> +<SpecificGravity name="Specific gravity" units="_" value="1.703223" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.917597" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0614585" /> +<UniquacR name="UNIQUAC r" units="_" value="2.6026" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.448" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.917597" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="35980" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0614585" /> +<UnifacVLE name="UNIFAC" > + <group id="43" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="23" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="24" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="43" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="42" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="144-62-7" /> +<Smiles name="SMILES" value="C(=O)(O)C(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1277" /> +<CompoundID name="Name" value="Acrylic acid" /> +<StructureFormula name="Structure" value="CH2CHCOOH" /> +<Family name="Family" value="51" /> +<CriticalTemperature name="Critical temperature" units="K" value="654.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5664070" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.210712" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.23" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="414.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="286.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="286.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="257.117" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="72.0627" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.068927" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.220736" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.978E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19230" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.87E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04015" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.0E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.371E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.861E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="315000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.117E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.86" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.28022E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.984" /> + <B value="-4.7488E-17" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.11535" /> + <B value="0.078693" /> + <C value="654.15" /> + <D value="0.16945" /> + <Tmin units="K" value="285.15" /> + <Tmax units="K" value="597.69" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="55.86645" /> + <B value="-7062.889" /> + <C value="-4.564151" /> + <D value="1.238643E-06" /> + <E value="2" /> + <Tmin units="K" value="276.65" /> + <Tmax units="K" value="615" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.9258E+07" /> + <B value="1.9796" /> + <C value="2.7587" /> + <D value="-12.283" /> + <E value="8.2823" /> + <Tmin units="K" value="286.15" /> + <Tmax units="K" value="615" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4218.5" /> + <B value="513.93" /> + <C value="-0.95712" /> + <D value="0.0023227" /> + <E value="-0.0000024814" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="286.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="142250" /> + <B value="1837.1" /> + <C value="-38.373" /> + <D value="0.21763" /> + <E value="-0.00027035" /> + <Tmin units="K" value="252.65" /> + <Tmax units="K" value="375" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="49916" /> + <B value="-589.6" /> + <C value="12.259" /> + <D value="-0.00013536" /> + <E value="3.0855E-08" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> 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value="0.00092475" /> + <B value="0.70367" /> + <C value="626.1" /> + <D value="112700" /> + <Tmin units="K" value="414.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.00036116" /> + <B value="2216" /> + <C value="-21.799" /> + <D value="0.051947" /> + <E value="-0.000052793" /> + <Tmin units="K" value="286.15" /> + <Tmax units="K" value="615" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8237.7" /> + <B value="284.59" /> + <C value="-0.1807" /> + <D value="0.00004331" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.386" /> + <B value="3741" /> + <C value="-69.977" /> + <Tmin units="K" value="393.15" /> + <Tmax units="K" value="582.16" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.8047" /> + <B value="-0.010482" /> + <Tmin units="K" value="286.15" /> + <Tmax units="K" value="460" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.212878" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.477409E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="215.1844" /> +<RacketParameter name="Rackett parameter" units="_" value="0.23" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="69.16" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0296714" /> +<SpecificGravity name="Specific gravity" units="_" value="1.058208" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.220736" /> 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<group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-10-7" /> +<Smiles name="SMILES" value="C=CC(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1278" /> +<CompoundID name="Name" value="Methacrylic acid" /> +<StructureFormula name="Structure" value="CH2C(CH3)COOH" /> +<Family name="Family" value="51" /> +<CriticalTemperature name="Critical temperature" units="K" value="643" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4700000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.27" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="433.65" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="288.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="288.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="58.5615" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="86.0892" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0852843" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.331817" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.412E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21000" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.5E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05036" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.65E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.68E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.88E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="350000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.75969" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.93E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.003" /> + <B value="-0.0057166" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="115.26" /> + <Tmax units="K" value="288.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="2.1083" /> + <B value="0.37321" /> + <C value="643" /> + <D value="0.47743" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="642.32" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="9.843112" /> + <B value="-6238.161" /> + <C value="2.965581" /> + <D value="-0.0000105952" /> + <E value="2" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="662" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7009500" /> + <B value="-12.334" /> + <C value="36.335" /> + <D value="-42.263" /> + <E value="18.248" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="642.32" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6059" /> + <B value="735.3" /> + <C value="-1.363" /> + <D value="0.0032903" /> + <E value="-0.0000034953" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="288.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="130480" /> + <B value="265.42" /> + <C value="3.971" /> + <D value="0.026507" /> + <E value="-0.000026858" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="434.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="48894" /> + <B value="-560.59" /> + <C value="12.692" /> + <D value="-0.00031458" /> + <E value="1.4407E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.1" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="0.054722" /> + <B value="968.88" /> + <C value="-1.7788" /> + <D value="0.0000031087" /> + <E value="2" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="434.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.4671E-08" /> + <B value="0.81582" /> + <C value="92.397" /> + <D value="383.72" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.067603" /> + <B value="29.398" /> + <C value="-1.512" /> + <D value="0.00016774" /> + <E value="-0.0000015769" /> + <Tmin units="K" value="192.9" /> + <Tmax units="K" value="530" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000065218" /> + <B value="1.0555" /> + <C value="299.46" /> + <D value="29315" /> + <Tmin units="K" value="434.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0048338" /> + <B value="515.9" /> + <C value="-7.199" /> + <D value="0.011548" /> + <E value="-0.000015481" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="642.32" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-15268" /> + <B value="462.54" /> + <C value="-0.34541" /> + <D value="0.00010342" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.1" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.957" /> + <B value="2984.3" /> + <C value="-118.31" /> + <Tmin units="K" value="386.53" /> + <Tmax units="K" value="572.03" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4335" /> + <B value="-0.010614" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="434.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.267781" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.553879E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.6541" /> +<RacketParameter name="Rackett parameter" units="_" value="0.244" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="89.68" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="3.6523" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0349816" /> +<SpecificGravity name="Specific gravity" units="_" value="1.021898" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.331817" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0852843" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3197" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.06" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="-6.7774" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.331817" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21000" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0852843" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="8" value="1" /> + <group id="23" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="24" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="79-41-4" /> +<Smiles name="SMILES" value="C=C(C)C(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1281" /> +<CompoundID name="Name" value="Benzoic acid" /> +<StructureFormula name="Structure" value="(C6H5)COOH" /> +<Family name="Family" value="53" /> +<CriticalTemperature name="Critical temperature" units="K" value="751" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4470000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.344" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.246" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="523.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="395.55" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="395.45" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="795.501" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="122.121" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.112442" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.602794" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.059E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24590" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.34E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06558" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.41E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.902E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.142E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="369000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.807E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.41302" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0951E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.523" /> + <B value="-0.0023742" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="395.45" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.7147" /> + <B value="0.24811" /> + <C value="751" /> + <D value="0.28445" /> + <Tmin units="K" value="394.65" /> + <Tmax units="K" value="751" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="444.4847" /> + <B value="-30166.81" /> + <C value="-61.25117" /> + <D value="0.000029739" /> + <E value="2" /> + <Tmin units="K" value="373.15" /> + <Tmax units="K" value="751" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.7437E+07" /> + <B value="0.13946" /> + <C value="-2.3071" /> + <D value="5.0416" /> + <E value="-2.5138" /> + <Tmin units="K" value="395.45" /> + <Tmax units="K" value="751" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="1801.4" /> + <B value="920.19" /> + <C value="-4.2178" /> + <D value="0.013624" /> + <E value="-0.000014613" /> + <Tmin units="K" value="30" /> + <Tmax units="K" value="395.52" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78008" /> + <B value="1056.8" /> + <C value="2.5621" /> + <D value="0.02421" /> + <E value="-0.000017579" /> + <Tmin units="K" value="395.45" /> + <Tmax units="K" value="450" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="71253" /> + <B value="-905.31" /> + <C value="13.682" /> + <D value="-0.00087786" /> + <E value="2.5351E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-204.19" /> + <B value="11713" /> + <C value="28.642" /> + <D value="-0.000020228" /> + <E value="2" /> + <Tmin units="K" value="395.52" /> + <Tmax units="K" value="600.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.426E-08" /> + <B value="0.8289" /> + <C value="91.171" /> + <D value="5.6616" /> + <Tmin units="K" value="395.45" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.26694" /> + <B value="24.352" /> + <C value="-0.89204" /> + <D value="0.00010336" /> + <E value="-5.9141E-07" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="596" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000021559" /> + <B value="1.1593" /> + <C value="126.16" /> + <D value="64371" /> + <Tmin units="K" value="522.4" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018071" /> + <B value="-333.25" /> + <C value="-0.48157" /> + <D value="-0.0043141" /> + <E value="2.3966E-07" /> + <Tmin units="K" value="395.45" /> + <Tmax units="K" value="751" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-22579" /> + <B value="512.65" /> + <C value="-0.28424" /> + <D value="0.000055985" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.577" /> + <B value="4593.4" /> + <C value="-107.46" /> + <Tmin units="K" value="451.59" /> + <Tmax units="K" value="657.43" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.0682" /> + <B value="-0.011311" /> + <Tmin units="K" value="395.52" /> + <Tmax units="K" value="600.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.351828" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.035727E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="314.7165" /> +<RacketParameter name="Rackett parameter" units="_" value="0.246" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="119.08" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0475472" /> +<SpecificGravity name="Specific gravity" units="_" value="1.185846" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.602794" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.112442" /> +<UniquacR name="UNIQUAC r" units="_" value="4.323" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.344" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.602794" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24590" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.112442" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="5" /> + <group id="10" value="1" /> + <group id="23" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="24" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="5" /> + <group id="10" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="65-85-0" /> +<Smiles name="SMILES" value="c1ccccc1(C(=O)O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1282" /> +<CompoundID name="Name" value="O-toluic acid" /> +<StructureFormula name="Structure" value="CH3(C6H4)COOH" /> +<Family name="Family" value="53" /> +<CriticalTemperature name="Critical temperature" units="K" value="751" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.397" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.245" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="532" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="376.85" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="376.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="237.832" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="136.148" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.126888" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.657237" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.387E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22920" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.67059E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07673" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.78E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.22796E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.13346E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="406141" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.01774E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.69902E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.4748" /> + <B value="4.5776E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="386.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.61816" /> + <B value="0.24687" /> + <C value="751" /> + <D value="0.2856" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="751" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="133.1988" /> + <B value="-13740.37" /> + <C value="-15.5105" /> + <D value="5.245068E-06" /> + <E value="2" /> + <Tmin units="K" value="370" /> + <Tmax units="K" value="751" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="9.9956E+07" /> + <B value="0.80217" /> + <C value="-0.93427" /> + <D value="0.8805" /> + <E value="-0.3406" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="751" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="30.552" /> + <B value="2311.3" /> + <C value="-11.456" /> + <D value="0.025236" /> + <E value="-0.000020846" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="307.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129490" /> + <B value="18.011" /> + <C value="10.105" /> + <D value="0.0057419" /> + <E value="-0.000003975" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="532.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85949" /> + <B value="-929.05" /> + <C value="14.065" /> + <D value="-0.0013145" /> + <E value="5.0858E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.7015" /> + <B value="1473.1" /> + <C value="-0.25079" /> + <D value="0.0000003109" /> + <E value="2" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="600.8" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.2379E-07" /> + <B value="0.7551" /> + <C value="177.89" /> + <D value="-5611.1" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.13162" /> + <B value="29.195" /> + <C value="-1.2663" /> + <D value="0.000070644" /> + <E value="-8.4448E-07" /> + <Tmin units="K" value="225.3" /> + <Tmax units="K" value="595.3" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000027427" /> + <B value="1.1315" /> + <C value="204.73" /> + <D value="55122" /> + <Tmin units="K" value="532" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.088963" /> + <B value="33.057" /> + <C value="-2.0549" /> + <D value="-0.00011701" /> + <E value="-5.6887E-07" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="751" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-36255" /> + <B value="643.38" /> + <C value="-0.35936" /> + <D value="0.000063647" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.059" /> + <B value="4456.2" /> + <C value="-109.65" /> + <Tmin units="K" value="455.62" /> + <Tmax units="K" value="674" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.9168" /> + <B value="-0.0065457" /> + <Tmin units="K" value="376.85" /> + <Tmax units="K" value="600.8" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.415667" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.416104E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="310.1352" /> +<RacketParameter name="Rackett parameter" units="_" value="0.245" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="139.6" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0563975" /> +<SpecificGravity name="Specific gravity" units="_" value="1.153456" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.657237" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" 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value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="10" value="1" /> + <group id="11" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="118-90-1" /> +<Smiles name="SMILES" value="c1(C)ccccc1(C(=O)O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1283" /> +<CompoundID name="Name" value="P-toluic acid" /> +<StructureFormula name="Structure" value="CH3(C6H4)COOH" /> +<Family name="Family" value="53" /> +<CriticalTemperature name="Critical temperature" units="K" value="773" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3860000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.397" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="548.15" /> +<NormalMeltingPointTemperature name="Melting 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name="IG absolute entropy" units="J/kmol/K" value="406141" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.2737E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.69222E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.1884" /> + <B value="-1.9667E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.60059" /> + <B value="0.238" /> + <C value="773" /> + <D value="0.28571" /> + <Tmin units="K" value="452.75" /> + <Tmax units="K" value="773" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="180.79" /> + <B value="-16901" /> + <C value="-22.327" /> + <D value="0.0000079041" /> + <E value="2" /> + <Tmin units="K" value="450" /> + <Tmax units="K" value="773" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.0299E+08" /> + <B value="0.94653" /> + <C value="-1.474" /> + <D value="1.5504" /> + <E value="-0.62044" /> + <Tmin units="K" value="452.75" /> + <Tmax units="K" value="756.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="29.528" /> + <B value="2233.9" /> + <C value="-11.072" /> + <D value="0.024391" /> + <E value="-0.000020147" /> + <Tmin units="K" value="298" /> + <Tmax units="K" value="307.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="204240" /> + <B value="558.58" /> + <C value="5.081" /> + <D value="0.015699" /> + <E value="-0.000010465" /> + <Tmin units="K" value="452.75" /> + <Tmax units="K" value="548.15" /> + </LiquidHeatCapacityCp> 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<B value="29.118" /> + <C value="-1.2124" /> + <D value="0.000049104" /> + <E value="-7.6374E-07" /> + <Tmin units="K" value="231.9" /> + <Tmax units="K" value="611.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00002977" /> + <B value="1.1214" /> + <C value="206.56" /> + <D value="62002" /> + <Tmin units="K" value="548.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0093429" /> + <B value="992.57" /> + <C value="-8.4763" /> + <D value="0.011892" /> + <E value="-0.000011231" /> + <Tmin units="K" value="452.75" /> + <Tmax units="K" value="756.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-36255" /> + <B value="643.38" /> + <C value="-0.35936" /> + <D value="0.000063647" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.085" /> + <B value="4607.3" /> + <C value="-112.28" /> + <Tmin units="K" value="469.61" /> + <Tmax units="K" value="688.72" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0746" /> + <B value="-0.0094981" /> + <Tmin units="K" value="452.75" /> + <Tmax units="K" value="598" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.415667" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.678613E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="287.5873" /> +<RacketParameter name="Rackett parameter" units="_" value="0.238" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="139.6" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0546655" /> +<SpecificGravity name="Specific gravity" units="_" value="1.207575" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.661017" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.129817" /> +<UniquacR name="UNIQUAC r" units="_" value="5.058" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.912" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.661017" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22040" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.129817" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + <group id="43" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="10" value="1" /> + <group id="11" value="1" /> + <group id="23" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="24" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="11" value="1" /> + <group id="12" value="1" /> + <group id="43" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="10" value="1" /> + <group id="11" value="1" /> + <group id="42" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="99-94-5" /> +<Smiles name="SMILES" value="c1cc(C)ccc1(C(=O)O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1284" /> +<CompoundID name="Name" value="Salicylic acid" /> +<StructureFormula name="Structure" value="HO(C6H4)COOH" /> +<Family name="Family" value="43" /> +<CriticalTemperature name="Critical temperature" units="K" value="739" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5180000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.364" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.275" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="529" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="431.75" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="431.75" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="2802.65" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="138.121" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.119591" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.851182" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.251E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24210" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.84E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0711" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.12E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.948E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.954E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="399800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.959E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.8901E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="10.991" /> + <B value="-0.0020281" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="78.15" /> + <Tmax units="K" value="431.75" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.8432" /> + <B value="0.27522" /> + <C value="739" /> + <D value="0.28574" /> + <Tmin units="K" value="426.15" /> + <Tmax units="K" value="722.53" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="252.5417" /> + <B value="-21148.9" /> + <C value="-32.63925" /> + <D value="0.0000130693" /> + <E value="2" /> + <Tmin units="K" value="429.95" /> + <Tmax units="K" value="739" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.3325E+08" /> + <B value="-0.11849" /> + <C value="3.6062" /> + <D value="-5.1635" /> + <E value="2.13" /> + <Tmin units="K" value="431.75" /> + <Tmax units="K" value="722.83" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="47862" /> + <B value="1.3021" /> + <C value="2.8451" /> + <D value="-0.0074793" /> + <E value="0.0000077542" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="350" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="129500" /> + <B value="160.82" /> + <C value="8.5105" /> + <D value="0.0092921" /> + <E value="-0.0000057493" /> + <Tmin units="K" value="431.75" /> + <Tmax units="K" value="551.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83388" /> + <B value="-879.57" /> + <C value="13.917" /> + <D value="-0.0013499" /> + <E value="0.0000005122" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-50.743" /> + <B value="5203.6" /> + <C value="5.2837" /> + <D value="2.047E-08" /> + <E value="2" /> + <Tmin units="K" value="426.15" /> + <Tmax units="K" value="591.2" /> + </LiquidViscosity> 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value="35.561" /> + <C value="-2.635" /> + <D value="0.00026914" /> + <E value="-0.0000023783" /> + <Tmin units="K" value="431.75" /> + <Tmax units="K" value="722.83" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-33229" /> + <B value="646.66" /> + <C value="-0.44103" /> + <D value="0.00010904" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.591" /> + <B value="4389.8" /> + <C value="-131.93" /> + <Tmin units="K" value="445.35" /> + <Tmax units="K" value="662.19" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.3875" /> + <B value="-0.010056" /> + <Tmin units="K" value="426.15" /> + <Tmax units="K" value="591.2" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.38316" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.272098E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="462.5464" /> +<RacketParameter name="Rackett parameter" units="_" value="0.275" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="125.19" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0500667" /> +<SpecificGravity name="Specific gravity" units="_" value="1.298112" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.851182" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.119591" /> +<UniquacR name="UNIQUAC r" units="_" value="4.6869" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.624" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.851182" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="24210" 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/> +</compound> + +<compound> +<LibraryIndex name="Index" value="1285" /> +<CompoundID name="Name" value="Adipic acid" /> +<StructureFormula name="Structure" value="HOOC(CH2)4COOH" /> +<Family name="Family" value="52" /> +<CriticalTemperature name="Critical temperature" units="K" value="809" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3530000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.21" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="611" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="426.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="425.5" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="78.0827" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="146.141" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume 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name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.2095" /> + <B value="0.000041964" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="285.65" /> + <Tmax units="K" value="425.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.64797" /> + <B value="0.25918" /> + <C value="809" /> + <D value="0.28198" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="809" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="255.2237" /> + <B value="-23233.92" /> + <C value="-32.83085" /> + <D value="0.000013435" /> + <E value="2" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="809" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.949255E+08" /> + <B value="0.823008" /> + <C value="2.518159" /> + <D value="-5.646327" /> + <E value="2.784565" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="809" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="40.553" /> + <B value="3069.4" /> + <C value="-15.206" /> + <D value="0.033481" /> + <E value="-0.000027642" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="235940" /> + <B value="-32.997" /> + <C value="10.809" /> + <D value="0.0032672" /> + <E value="-0.0000019456" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="611" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="85474" /> + <B value="-423.41" /> + <C value="12.745" /> + <D value="0.00026178" /> + <E value="-1.1462E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.4738" /> + <B value="3093.2" /> + <C value="-0.68319" /> + <D value="4.5668E-07" /> + <E value="2" /> + <Tmin units="K" value="433.15" /> + <Tmax units="K" value="466.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.6397E-08" /> + <B value="0.79699" /> + <C value="129.04" /> + <D value="-83.45" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.15138" /> + <B value="31.723" /> + <C value="-1.1417" /> + <D value="0.000072402" /> + <E value="-7.2467E-07" /> + <Tmin units="K" value="242.7" /> + <Tmax units="K" value="642.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00019846" /> + <B value="0.87712" /> + <C value="520.45" /> + <D value="62013" /> + <Tmin units="K" value="611" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018266" /> + <B value="123.31" /> + <C value="-3.4148" /> + <D value="0.00050163" /> + <E value="-0.0000017596" /> + <Tmin units="K" value="425.5" /> + <Tmax units="K" value="809" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="18304" /> + <B value="636.31" /> + <C value="-0.40132" /> + <D value="0.0000928" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.687" /> + <B value="5175.2" /> + <C value="-145.76" /> + <Tmin units="K" value="486.05" /> + <Tmax units="K" value="708.08" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="1.714" /> + <B value="-0.016424" /> + <Tmin units="K" value="433.15" /> + <Tmax units="K" value="466.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.434587" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.945443E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="191.8011" /> +<RacketParameter name="Rackett parameter" units="_" value="0.21" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="142.94" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0512838" /> +<SpecificGravity name="Specific gravity" units="_" value="1.204857" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.05065" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.133942" /> +<UniquacR name="UNIQUAC r" units="_" value="5.3002" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.608" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.05065" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="25370" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.133942" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + <group id="43" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="4" /> + <group id="23" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="4" /> + <group id="24" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="4" /> + <group id="43" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="4" /> + <group id="42" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="124-04-9" /> +<Smiles name="SMILES" value="OC(=O)CCCCC(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1287" /> +<CompoundID name="Name" value="Phthalic acid" /> +<StructureFormula name="Structure" value="COOH(C6H4)COOH" /> +<Family name="Family" value="53" /> +<CriticalTemperature name="Critical temperature" units="K" value="943.0648" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4492234" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4235" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.242627" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="651.424" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="483.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="166.131" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.115821" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.16031" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.162787E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29038.44" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.67E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0828" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.072E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.63E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.42E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="442000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0915E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.5506" /> + <B value="0.0031229" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.59385" /> + <B value="0.252" /> + <C value="800" /> + <D value="0.28571" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="800" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="214.6186" /> + <B value="-21678.73" /> + <C value="-26.54136" /> + <D value="7.94063E-06" /> + <E value="2" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="800" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.16446E+08" /> + <B value="0.325842" /> + <C value="-0.000233021" /> + <D value="0.00216992" /> + <E value="0.484323" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="800" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="22693" /> + <B value="550.36" /> + <C value="-0.074278" /> + <D value="0.00058694" /> + <E value="-9.7751E-07" /> + <Tmin units="K" value="90" /> + <Tmax units="K" value="350" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="126080" /> + <B value="73.955" /> + <C value="9.4222" /> + <D value="0.0070682" /> + <E value="-0.0000039598" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="600" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78972" /> + <B value="-814.12" /> + <C value="13.621" /> + <D value="-0.00057909" /> + <E value="1.2469E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-20.315" /> + <B value="4089.4" /> + <C value="0.87699" /> + <D value="-5.3713E-07" /> + <E value="2" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="598" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.1978E-08" /> + <B value="0.86126" /> + <C value="68.544" /> + <D value="-136.86" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.13007" /> + <B value="40.261" /> + <C value="-1.3314" /> + <D value="0.00027982" /> + <E value="-9.4309E-07" /> + <Tmin units="K" value="240" /> + <Tmax units="K" value="640" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00011576" /> + <B value="0.91053" /> + <C value="351.24" /> + <D value="130660" /> + <Tmin units="K" value="598" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035541" /> + <B value="-4.5485" /> + <C value="-2.2151" /> + <D value="-0.00053178" /> + <E value="-1.9436E-07" /> + <Tmin units="K" value="464.15" /> + <Tmax units="K" value="800" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-52622.52" /> + <B value="719.7759" /> + <C value="-0.465185" /> + <D value="0.000108418" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.903144" /> + <B value="-3000" /> + <C value="-18" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<RacketParameter name="Rackett parameter" units="_" value="0.242627" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="147.2" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0493" /> +<SpecificGravity name="Specific gravity" units="_" value="1.451" /> +<Charge name="Charge" units="_" value="0" /> +<UniquacR name="UNIQUAC r" units="_" value="5.456" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.288" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="43" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="23" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="24" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="43" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="42" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="88-99-3" /> +<Smiles name="SMILES" value="c1(C(=O)O)c(C(=O)O)cccc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1286" /> +<CompoundID name="Name" value="Maleic acid" /> +<StructureFormula name="Structure" value="HOOCCHCHCOOH" /> +<Family name="Family" value="52" /> +<CriticalTemperature name="Critical temperature" units="K" value="773" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4990000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.297" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.231" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="411" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="403.45" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="403.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="98.6734" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="116.072" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.090835" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.997587" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.221E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="30550" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.06E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05642" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.28E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.794E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.96E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="416000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3.47E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.2684E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="13.698" /> + <B value="-1.103E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="302.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.77641" /> + <B value="0.231" /> + <C value="773" /> + <D value="0.28571" /> + <Tmin units="K" value="403.8" /> + <Tmax units="K" value="773" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="187.4602" /> + <B value="-19104.39" /> + <C value="-22.78106" /> + <D value="6.967225E-06" /> + <E value="2" /> + <Tmin units="K" value="403.8" /> + <Tmax units="K" value="773" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.16446E+08" /> + <B value="0.325842" /> + <C value="-0.000233021" /> + <D value="0.00216992" /> + <E value="0.484323" /> + <Tmin units="K" value="403.8" /> + <Tmax units="K" value="773" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="21794" /> + <B value="494.53" /> + <C value="-0.98012" /> + <D value="0.002955" /> + <E value="-0.00000306" /> + <Tmin units="K" value="60" /> + <Tmax units="K" value="350" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="148240" /> + <B value="706.52" /> + <C value="4.046" /> + <D value="0.018422" /> + <E value="-0.000011933" /> + <Tmin units="K" value="403.8" /> + <Tmax units="K" value="579.75" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="60872" /> + <B value="-493.34" /> + <C value="12.58" /> + <D value="-0.00028606" /> + <E value="0.0000001493" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-11.993" /> + <B value="2508.3" /> + <C value="0.079857" /> + <D value="-1.8766E-08" /> + <E value="2" /> + <Tmin units="K" value="403.45" /> + <Tmax units="K" value="565" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.0189E-08" /> + <B value="0.80995" /> + <C value="111.91" /> + <D value="-70.22" /> + <Tmin units="K" value="403" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.061944" /> + <B value="-160.86" /> + <C value="-0.25643" /> + <D value="-0.0021458" /> + <E value="2.3954E-07" /> + <Tmin units="K" value="403.8" /> + <Tmax units="K" value="612" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0000021963" /> + <B value="1.4191" /> + <C value="-285.03" /> + <D value="84199" /> + <Tmin units="K" value="469" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010076" /> + <B value="568.91" /> + <C value="-6.0243" /> + <D value="0.0070715" /> + <E value="-0.0000080291" /> + <Tmin units="K" value="403.45" /> + <Tmax units="K" value="773" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="13513" /> + <B value="415.8" /> + <C value="-0.29766" /> + <D value="0.000084426" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.374" /> + <B value="5133" /> + <C value="-132.2" /> + <Tmin units="K" value="477.36" /> + <Tmax units="K" value="695.27" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.0564" /> + <B value="-0.010763" /> + <Tmin units="K" value="403.45" /> + <Tmax units="K" value="565" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.300877" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.224859E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="258.283" /> +<RacketParameter name="Rackett parameter" units="_" value="0.231" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="97.28" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0397792" /> +<SpecificGravity name="Specific gravity" units="_" value="1.407506" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.997587" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.090835" /> +<UniquacR name="UNIQUAC r" units="_" value="3.7193" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.315" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.997587" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="30550" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.090835" /> +<UnifacVLE name="UNIFAC" > + <group id="43" value="2" /> + <group id="6" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="23" value="2" /> + <group id="6" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="6" value="1" /> + <group id="24" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="43" value="2" /> + <group id="6" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="42" value="2" /> + <group id="6" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="110-16-7" /> +<Smiles name="SMILES" value="C(=O)(O)/C=C\C(=O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1289" /> +<CompoundID name="Name" value="Terephthalic acid" /> +<StructureFormula name="Structure" value="1,4-COOH(C6H4)COOH" /> +<Family name="Family" value="53" /> +<CriticalTemperature name="Critical temperature" units="K" value="943.0648" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4492234" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4235" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.242627" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="665.55" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="573.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="166.131" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.115821" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.16031" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.162787E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29038.44" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0828" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.062E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.179E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-5.99E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="448000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0576E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="9.0891" /> + <B value="-4.8319E-09" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.42685" /> + <B value="0.181" /> + <C value="1113" /> + <D value="0.28571" /> + <Tmin units="K" value="700.15" /> + <Tmax units="K" value="1113" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="215.8574" /> + <B value="-29586.64" /> + <C value="-25.50026" /> + <D value="3.863371E-06" /> + <E value="2" /> + <Tmin units="K" value="700.15" /> + <Tmax units="K" value="1113" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.9802E+07" /> + <B value="0.189" /> + <C value="-0.50305" /> + <D value="-1.1074" /> + <E value="4.311" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-6542500" /> + <B value="74970" /> + <C value="-317.47" /> + <D value="0.6016" /> + <E value="-0.0004268" /> + <Tmin units="K" value="318" /> + <Tmax units="K" value="398" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83070" /> + <B value="-852.74" /> + <C value="13.689" /> + <D value="-0.000643" /> + <E value="1.4167E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.4248E-08" /> + <B value="0.96894" /> + <C value="40.456" /> + <D value="-14256" /> + <Tmin units="K" value="700.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016184" /> + <B value="0.88608" /> + <C value="624.29" /> + <D value="90960" /> + <Tmin units="K" value="832" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-47902" /> + <B value="696.58" /> + <C value="-0.43325" /> + <D value="0.000095385" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="24.733" /> + <B value="9708.2" /> + <C value="-96.745" /> + <Tmin units="K" value="844.65" /> + <Tmax units="K" value="1113" /> + </AntoineVaporPressure> +<RacketParameter name="Rackett parameter" units="_" value="0.242627" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="147.2" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.049" /> +<SpecificGravity name="Specific gravity" units="_" value="1.51" /> +<Charge name="Charge" units="_" value="0" /> +<UniquacR name="UNIQUAC r" units="_" value="5.456" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.288" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="43" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="23" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="24" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="43" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="42" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-21-0" /> +<Smiles name="SMILES" value="c1(C(=O)O)ccc(C(=O)O)cc1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1291" /> +<CompoundID name="Name" value="Acetic anhydride" /> +<StructureFormula name="Structure" value="CH3COOOCCH3" /> +<Family name="Family" value="54" /> +<CriticalTemperature name="Critical temperature" units="K" value="569.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4280000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.29" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.23" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="413.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="200.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="200.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0219995" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.089" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0949602" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.809524" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.579E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22010" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0544" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.06E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.735E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.767E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="389900" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.05E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.65" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.675E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="14.778" /> + <B value="-0.0082423" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="80.06" /> + <Tmax units="K" value="200.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.3543" /> + <B value="0.3062" /> + <C value="584.65" /> + <D value="0.43334" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="584.64" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="94.79499" /> + <B value="-8627.117" /> + <C value="-10.49847" /> + <D value="0.0000051448" /> + <E value="2" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="606" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.787557E+07" /> + <B value="-0.639261" /> + <C value="1.651354" /> + <D value="-0.778133" /> + <E value="-0.0411955" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="563.28" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-76055" /> + <B value="674.26" /> + <C value="4.7415" /> + <D value="0.026829" /> + <E value="-0.000028167" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="413.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="63862" /> + <B value="-716.36" /> + <C value="13.016" /> + <D value="-0.00041944" /> + <E value="1.1702E-07" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.21833" /> + <B value="-249.69" /> + <C value="-53.999" /> + <D value="-19108" /> + <E value="27047" /> + <Tmin units="K" value="303" /> + <Tmax units="K" value="2000" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-13.196" /> + <B value="1321.3" /> + <C value="0.29135" /> + <D value="3.1938E-07" /> + <E value="2" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="412.7" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3132E-07" /> + <B value="0.7781" /> + <C value="96.036" /> + <D value="3593.8" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0017236" /> + <B value="-11.978" /> + <C value="-1.3413" /> + <D value="-0.0012823" /> + <E value="-6.1388E-07" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="412.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0003967" /> + <B value="0.81349" /> + <C value="426.6" /> + <D value="140300" /> + <Tmin units="K" value="412.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0012765" /> + <B value="252.13" /> + <C value="-6.1499" /> + <D value="0.014601" /> + <E value="-0.000027747" /> + <Tmin units="K" value="200.15" /> + <Tmax units="K" value="563.28" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-5437.1" /> + <B value="428.12" /> + <C value="-0.25005" /> + <D value="0.000054067" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.597" /> + <B value="3463.7" /> + <C value="-68.344" /> + <Tmin units="K" value="342.2" /> + <Tmax units="K" value="510" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.3258" /> + <B value="-0.012352" /> + <Tmin units="K" value="210" /> + <Tmax units="K" value="412.7" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.289796" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.205059E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="187.2234" /> +<RacketParameter name="Rackett parameter" units="_" value="0.23" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0382651" /> +<SpecificGravity name="Specific gravity" units="_" value="1.08656" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.453" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0949602" /> +<UniquacR name="UNIQUAC r" units="_" value="3.586025" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.224" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.453" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22010" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0949602" /> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="18" value="1" /> + <group id="22" value="1" /> + </Asog> +<CAS name="CAS number" value="108-24-7" /> +<Smiles name="SMILES" value="CC(=O)OC(=O)C" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1298" /> +<CompoundID name="Name" value="Maleic anhydride" /> +<StructureFormula name="Structure" value="-CHCOOCOCH-" /> +<Family name="Family" value="54" /> +<CriticalTemperature name="Critical temperature" units="K" value="721" /> +<CriticalPressure name="Critical pressure" units="Pa" value="7280000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.219" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.266" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="473.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="325.927" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="325.72" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="289.837" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.0569" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0741215" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.54629" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.312E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25870" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.31E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04404" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.96E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.167E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.55E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="317000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.15E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.06669" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.38E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.277" /> + <B value="-6.3556E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.1934" /> + <B value="0.26153" /> + <C value="721" /> + <D value="0.35499" /> + <Tmin units="K" value="325.65" /> + <Tmax units="K" value="721" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="181.7423" /> + <B value="-13070.32" /> + <C value="-23.83155" /> + <D value="0.0000182982" /> + <E value="2" /> + <Tmin units="K" value="323.15" /> + <Tmax units="K" value="721" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.7421E+07" /> + <B value="0.064434" /> + <C value="0.35394" /> + <D value="-0.39596" /> + <E value="0.19018" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="721" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="29806" /> + <B value="250.42" /> + <C value="0.11616" /> + <D value="-0.000014644" /> + <E value="6.1402E-07" /> + <Tmin units="K" value="88.51" /> + <Tmax units="K" value="320.3" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="7374.3" /> + <B value="412.68" /> + <C value="8.4647" /> + <D value="0.0086559" /> + <E value="-0.0000060424" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="540.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-39596" /> + <B value="-169.57" /> + <C value="12.496" /> + <D value="6.0181E-08" /> + <E value="4.1214E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.1" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.1425" /> + <B value="-178.8" /> + <C value="-68.898" /> + <D value="-34417" /> + <E value="12399" /> + <Tmin units="K" value="360.5" /> + <Tmax units="K" value="1980.5" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="93.459" /> + <B value="-2744.1" /> + <C value="-16.078" /> + <D value="0.000015825" /> + <E value="2" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="475.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.5282E-08" /> + <B value="0.87275" /> + <C value="168.46" /> + <D value="-10784" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.0050361" /> + <B value="-137.05" /> + <C value="-0.46443" /> + <D value="-0.0029116" /> + <E value="3.9472E-07" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="475.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00030053" /> + <B value="0.85542" /> + <C value="634.55" /> + <D value="21624" /> + <Tmin units="K" value="473.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.010279" /> + <B value="305" /> + <C value="-4.7222" /> + <D value="0.0047657" /> + <E value="-0.0000071881" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="721" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-7976.2" /> + <B value="560.7" /> + <C value="-0.59917" /> + <D value="0.00024312" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.1" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.509298" /> + <B value="-10000" /> + <C value="-153" /> + <Tmin units="K" value="314.15" /> + <Tmax units="K" value="484.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="25.037" /> + <B value="7200.5" /> + <C value="56.284" /> + <Tmin units="K" value="434" /> + <Tmax units="K" value="637.78" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.9417" /> + <B value="-0.010534" /> + <Tmin units="K" value="325.72" /> + <Tmax units="K" value="475.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.233687" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.510636E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="400.3339" /> +<RacketParameter name="Rackett parameter" units="_" value="0.266" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0337942" /> +<SpecificGravity name="Specific gravity" units="_" value="1.32293" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.54629" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0741215" /> +<UniquacR name="UNIQUAC r" units="_" value="2.903098" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.384" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.54629" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="25870" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0741215" /> +<Asog name="ASOG" > + <group id="6" value="1" /> + <group id="18" value="2" /> + <group id="19" value="1" /> + </Asog> +<CAS name="CAS number" value="108-31-6" /> +<Smiles name="SMILES" value="O1C(=O)C=CC1(=O)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1100" /> +<CompoundID name="Name" value="Ketene" /> +<StructureFormula name="Structure" value="CH2CO" /> +<Family name="Family" value="26" /> +<CriticalTemperature name="Critical temperature" units="K" value="370" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5810000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.144" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="217.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="122.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="122" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="7.19493" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="42.0367" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06374" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.125656" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="1.605E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="13820" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="4.74E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02571" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.02733E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.11E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6.02914E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="241800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.67759E+08" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="28.127" /> + <B value="-0.025457" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="48.8" /> + <Tmax units="K" value="122" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.8886" /> + <B value="0.272" /> + <C value="370" /> + <D value="0.28571" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="370" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="58.628" /> + <B value="-3467" /> + <C value="-5.9337" /> + <D value="0.000010248" /> + <E value="2" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="370" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.6158E+07" /> + <B value="4.5264" /> + <C value="-12.408" /> + <D value="14.257" /> + <E value="-5.881" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="356.95" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="41971" /> + <B value="267.01" /> + <C value="4.7755" /> + <D value="0.029953" /> + <E value="-0.000037749" /> + <Tmin units="K" value="162.53" /> + <Tmax units="K" value="277.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="33110" /> + <B value="-414.32" /> + <C value="10.968" /> + <D value="0.00041237" /> + <E value="-1.3222E-07" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.084441" /> + <B value="-73.911" /> + <C value="-3.4543" /> + <D value="-184.05" /> + <E value="165.87" /> + <Tmin units="K" value="185" /> + <Tmax units="K" value="1845" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-18.659" /> + <B value="731.69" /> + <C value="1.5497" /> + <D value="-0.000011288" /> + <E value="2" /> + <Tmin units="K" value="120" /> + <Tmax units="K" value="223.33" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="0.000001285" /> + <B value="0.50552" /> + <C value="367.45" /> + <D value="-2188.3" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.007072" /> + <B value="-11.763" /> + <C value="-0.74777" /> + <D value="-0.0024777" /> + <E value="-0.0000018714" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="223.33" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.000028519" /> + <B value="1.1477" /> + <C value="-97.436" /> + <D value="37387" /> + <Tmin units="K" value="223.34" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0092911" /> + <B value="36.086" /> + <C value="-3.4694" /> + <D value="0.0016382" /> + <E value="-0.000014409" /> + <Tmin units="K" value="122" /> + <Tmax units="K" value="356.95" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="21695" /> + <B value="109.1" /> + <C value="-0.059305" /> + <D value="0.000012442" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.165" /> + <B value="1969.1" /> + <C value="-19.227" /> + <Tmin units="K" value="223" /> + <Tmax units="K" value="330.84" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.0718" /> + <B value="-0.020835" /> + <Tmin units="K" value="120" /> + <Tmax units="K" value="223.33" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.136385" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.665338E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="222.6194" /> +<RacketParameter name="Rackett parameter" units="_" value="0.272" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0190563" /> +<SpecificGravity name="Specific gravity" units="_" value="0.678908" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.125656" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.06374" /> +<UniquacR name="UNIQUAC r" units="_" value="1.694792" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.610932" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.125656" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="13820" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.06374" /> +<CAS name="CAS number" value="463-51-4" /> +<Smiles name="SMILES" value="C=C=O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1351" /> +<CompoundID name="Name" value="Methyl methacrylate" /> +<StructureFormula name="Structure" value="CH2C(CH3)COOCH3" /> +<Family name="Family" value="59" /> +<CriticalTemperature name="Critical temperature" units="K" value="563.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3670000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.324" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.253" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="374.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="225.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="225.6" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="19.0855" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="100.116" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.106736" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.280233" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.62E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18530" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.57E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05949" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.91E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.6E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.54E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="401000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.44348E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.27622" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.54E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="12.912" /> + <B value="-0.0063843" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="89.98" /> + <Tmax units="K" value="224.95" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.91648" /> + <B value="0.27205" /> + <C value="563.15" /> + <D value="0.3201" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="548.05" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="129.5007" /> + <B value="-8907.818" /> + <C value="-16.17497" /> + <D value="0.000012098" /> + <E value="2" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="566" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.397285E+07" /> + <B value="-0.0862845" /> + <C value="1.857786" /> + <D value="-2.127696" /> + <E value="0.775243" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="548.05" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22371" /> + <B value="1615.2" /> + <C value="-7.3896" /> + <D value="0.0056281" /> + <E value="0.000054354" /> + <Tmin units="K" value="20" /> + <Tmax units="K" value="210" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="45251" /> + <B value="733.56" /> + <C value="4.0201" /> + <D value="0.024183" /> + <E value="-0.000020347" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="373.45" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="40862.92" /> + <B value="-408.0793" /> + <C value="12.53452" /> + <D value="0.000265188" /> + <E value="-1.105927E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.20274" /> + <B value="-240.84" /> + <C value="-40.536" /> + <D value="6484.6" /> + <E value="-27053" /> + <Tmin units="K" value="282" /> + <Tmax units="K" value="1800" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.2342" /> + <B value="780.75" /> + <C value="-0.30393" /> + <D value="-0.0000019127" /> + <E value="2" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="400" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.0508E-07" /> + <B value="0.64362" /> + <C value="435.99" /> + <D value="-25064" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.093744" /> + <B value="-51.297" /> + <C value="-0.18289" /> + <D value="-0.0078351" /> + <E value="-0.0000030405" /> + <Tmin units="K" value="290.15" /> + <Tmax units="K" value="363.45" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0023506" /> + <B value="0.61168" /> + <C value="848.43" /> + <D value="252520" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.035425" /> + <B value="-58.877" /> + <C value="-1.5763" /> + <D value="-0.0037063" /> + <E value="0.0000012939" /> + <Tmin units="K" value="224.95" /> + <Tmax units="K" value="548.05" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-10357" /> + <B value="514.6" /> + <C value="-0.32166" /> + <D value="0.000073928" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.565" /> + <B value="2703.4" /> + <C value="-74.211" /> + <Tmin units="K" value="340" /> + <Tmax units="K" value="494.2" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.6879" /> + <B value="-0.0094364" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="400" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.31782" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.668304E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="261.0785" /> +<RacketParameter name="Rackett parameter" units="_" value="0.253" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="110.2" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0432757" /> +<SpecificGravity name="Specific gravity" units="_" value="0.94966" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.280233" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.106736" /> +<UniquacR name="UNIQUAC r" units="_" value="3.9215" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.564" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.280233" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="18530" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106736" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="22" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="8" value="1" /> + <group id="25" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="7" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="22" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="7" value="1" /> + <group id="21" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="80-62-6" /> +<Smiles name="SMILES" value="C=C(C)C(=O)OC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1381" /> +<CompoundID name="Name" value="Dimethyl terephthalate" /> +<StructureFormula name="Structure" value="C6H4(COOCH3)2" /> +<Family name="Family" value="60" /> +<CriticalTemperature name="Critical temperature" units="K" value="772" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2780000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.529" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.229" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="555.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="413.8" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="413.8" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1257.73" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="194.184" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.180564" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.637086" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="5.394E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17710" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="7.3E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10106" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.324E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.37E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.74E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="550000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="3.09E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.43085" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.4115E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="7.4567" /> + <B value="-1.8182E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.50864" /> + <B value="0.26895" /> + <C value="772" /> + <D value="0.26133" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="753.15" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="87.35202" /> + <B value="-11061.82" /> + <C value="-8.88269" /> + <D value="1.566691E-07" /> + <E value="2" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="772" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.927268E+07" /> + <B value="-0.826644" /> + <C value="0.840569" /> + <D value="0.547723" /> + <E value="-0.373819" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="753.15" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-784670" /> + <B value="8890.9" /> + <C value="-28.57" /> + <D value="0.040933" /> + <E value="-0.000019452" /> + <Tmin units="K" value="317.35" /> + <Tmax units="K" value="403.68" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="306140" /> + <B value="1151.8" /> + <C value="1.8179" /> + <D value="0.019226" /> + <E value="-0.0000087371" /> + <Tmin units="K" value="423.15" /> + <Tmax units="K" value="466.35" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="95546" /> + <B value="-944.26" /> + <C value="15.059" /> + <D value="-0.0027373" /> + <E value="0.0000012901" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.40094" /> + <B value="-498.08" /> + <C value="-263.19" /> + <D value="-218660" /> + <E value="171700" /> + <Tmin units="K" value="386" /> + <Tmax units="K" value="1774" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-9.6027" /> + <B value="1845.8" /> + <C value="-0.28991" /> + <D value="2.7867E-07" /> + <E value="2" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="561.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.5497E-10" /> + <B value="1.62" /> + <C value="-527.6" /> + <D value="101960" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="1550" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.015206" /> + <B value="-275.63" /> + <C value="0.058569" /> + <D value="-0.0035078" /> + <E value="7.3745E-07" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="561.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-21938" /> + <B value="0.32202" /> + <C value="-4.3275E+09" /> + <D value="-1.5265E+11" /> + <Tmin units="K" value="561.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.058913" /> + <B value="-26.714" /> + <C value="-1.9282" /> + <D value="-0.0011887" /> + <E value="8.1672E-08" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="753.15" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-135990" /> + <B value="1367.3" /> + <C value="-1.3275" /> + <D value="0.00050832" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1000.15" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.619" /> + <B value="6772" /> + <C value="-1.4218" /> + <Tmin units="K" value="470.36" /> + <Tmax units="K" value="677.74" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-3.4624" /> + <B value="-0.008305" /> + <Tmin units="K" value="413.8" /> + <Tmax units="K" value="561.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.563654" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.849681E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="249.999" /> +<RacketParameter name="Rackett parameter" units="_" value="0.229" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="169.94" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0718832" /> +<SpecificGravity name="Specific gravity" units="_" value="1.174947" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.637086" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.180564" /> +<UniquacR name="UNIQUAC r" units="_" value="6.6618" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.296" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.637086" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17710" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.180564" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="22" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="25" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="22" value="2" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="4" /> + <group id="11" value="2" /> + <group id="22" value="2" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="9" value="4" /> + <group id="10" value="2" /> + <group id="21" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="120-61-6" /> +<Smiles name="SMILES" value="c1c(C(=O)OC)ccc(C(=O)OC)c1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1442" /> +<CompoundID name="Name" value="1,2-propylene oxide" /> +<StructureFormula name="Structure" value="CH3-CHCH2O-" /> +<Family name="Family" value="63" /> +<CriticalTemperature name="Critical temperature" units="K" value="482.25" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4920000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.186" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.228" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="307.05" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="161.22" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="161.22" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.965624" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="58.0791" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0705481" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.268304" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.66E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19050" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="6.7E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0344" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.64E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.372E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.58E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="286700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6531000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.95094" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.79E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="21.358" /> + <B value="-0.014706" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="64.49" /> + <Tmax units="K" value="161.22" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.5769" /> + <B value="0.28598" /> + <C value="482.25" /> + <D value="0.29139" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="482.25" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="83.693" /> + <B value="-5715.8" /> + <C value="-9.522" /> + <D value="0.00001033" /> + <E value="2" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="482.25" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.241305E+07" /> + <B value="1.339985" /> + <C value="-1.496096" /> + <D value="0.72766" /> + <E value="-0.151947" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="482.25" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-22780" /> + <B value="1901.9" /> + <C value="-20.601" /> + <D value="0.11819" /> + <E value="-0.00025907" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="161.25" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="78704" /> + <B value="274.26" /> + <C value="7.2963" /> + <D value="0.0088641" /> + <E value="-0.0000023407" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="433.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="42195" /> + <B value="-578.73" /> + <C value="12.252" /> + <D value="0.00010777" /> + <E value="-4.7082E-08" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.068785" /> + <B value="-9.8409" /> + <C value="-37.616" /> + <D value="14983" /> + <E value="-36794" /> + <Tmin units="K" value="241.12" /> + <Tmax units="K" value="1543.13" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="20.905" /> + <B value="283.5" /> + <C value="-5.5156" /> + <D value="0.000016261" /> + <E value="2" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="313.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.1059E-07" /> + <B value="0.81831" /> + <C value="109.91" /> + <D value="-5863.4" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.10066" /> + <B value="294.75" /> + <C value="-5.9561" /> + <D value="0.019433" /> + <E value="-0.000039547" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="385.8" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00022671" /> + <B value="0.95467" /> + <C value="579.31" /> + <D value="32798" /> + <Tmin units="K" value="307.05" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.015763" /> + <B value="49.046" /> + <C value="-3.1007" /> + <D value="0.001104" /> + <E value="-0.0000073634" /> + <Tmin units="K" value="161.22" /> + <Tmax units="K" value="482.25" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8474.7" /> + <B value="248.13" /> + <C value="-0.09863" /> + <D value="0.0000096523" /> + <Tmin units="K" value="150" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.382" /> + <B value="2709.9" /> + <C value="-32.425" /> + <Tmin units="K" value="290.2" /> + <Tmax units="K" value="433.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.8854" /> + <B value="-0.017723" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="313.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.182307" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.279053E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="153.7272" /> +<RacketParameter name="Rackett parameter" units="_" value="0.228" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="67.67" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.02" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0273464" /> +<SpecificGravity name="Specific gravity" units="_" value="0.836764" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.268304" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0705481" /> +<UniquacR name="UNIQUAC r" units="_" value="2.2663" /> +<UniquacQ name="UNIQUAC q" units="_" value="1.856" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.24763" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.268304" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19050" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0705481" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="3" value="1" /> + <group id="26" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="1" /> + <group id="3" value="1" /> + <group id="28" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="3" value="1" /> + <group id="26" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="1" /> + <group id="3" value="1" /> + <group id="25" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="75-56-9" /> +<Smiles name="SMILES" value="CC1OC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1472" /> +<CompoundID name="Name" value="Cumene hydroperoxide" /> +<StructureFormula name="Structure" value="(C6H5)C(CH3)2OOH" /> +<Family name="Family" value="64" /> +<CriticalTemperature name="Critical temperature" units="K" value="605" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3340000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.463" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.278" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="442.7" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="264.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="264.26" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00236574" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="152.19" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.145892" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.995" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.532E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21500" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.95412E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08825" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.162E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-7.84E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.6E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="455000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.8444E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="8.9801" /> + <B value="-0.0037758" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="105.7" /> + <Tmax units="K" value="264.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.6643" /> + <B value="0.27801" /> + <C value="605" /> + <D value="0.28637" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="605" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="156.523" /> + <B value="-16668.56" /> + <C value="-17.98221" /> + <D value="0.0000113017" /> + <E value="2" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="494.28" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.2836E+07" /> + <B value="0.18056" /> + <C value="-0.22381" /> + <D value="-0.21673" /> + <E value="0.35898" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="307.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7404" /> + <B value="942.63" /> + <C value="-1.8511" /> + <D value="0.0047682" /> + <E value="-0.0000054326" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="264.26" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="83403" /> + <B value="-35.074" /> + <C value="9.3262" /> + <D value="0.010979" /> + <E value="-0.00001071" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="442.7" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="70090" /> + <B value="-408.89" /> + <C value="12.927" /> + <D value="0.00036839" /> + <E value="-1.5886E-07" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.9678E-07" /> + <B value="0.71936" /> + <C value="203.36" /> + <D value="-7639" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.022189" /> + <B value="-77.144" /> + <C value="-1.2225" /> + <D value="-0.0023354" /> + <E value="4.0588E-08" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="442.7" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018194" /> + <B value="0.94296" /> + <C value="592.69" /> + <D value="22533" /> + <Tmin units="K" value="442.7" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.045171" /> + <B value="4.6642" /> + <C value="-2.3249" /> + <D value="-0.0010841" /> + <E value="-3.4989E-07" /> + <Tmin units="K" value="264.26" /> + <Tmax units="K" value="442.7" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-20463" /> + <B value="844.33" /> + <C value="-0.56023" /> + <D value="0.00014275" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="33.2" /> + <B value="8625.8" /> + <C value="-44.733" /> + <Tmin units="K" value="367.57" /> + <Tmax units="K" value="494.28" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.484118" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.707874E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="393.7584" /> +<RacketParameter name="Rackett parameter" units="_" value="0.278" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0577525" /> +<SpecificGravity name="Specific gravity" units="_" value="1.053372" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.995" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.145892" /> +<UniquacR name="UNIQUAC r" units="_" value="5.817402" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.648" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.995" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21500" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.145892" /> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="15" value="1" /> + <group id="18" value="1" /> + </Asog> +<CAS name="CAS number" value="80-15-9" /> +<Smiles name="SMILES" value="c1ccccc1(C(C)(C)OO)" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1773" /> +<CompoundID name="Name" value="Propionitrile" /> +<StructureFormula name="Structure" value="CH3CH2CN" /> +<Family name="Family" value="38" /> +<CriticalTemperature name="Critical temperature" units="K" value="564.4" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4180000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.229" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.204" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="370.5" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="180.26" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="180.26" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.169356" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="55.0785" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0708565" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.324267" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.652E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21760" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.34E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0386" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.66E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="5.15E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.74949E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="286600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5029170" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.2586" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.8007E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="20.345" /> + <B value="-0.012638" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="72.1" /> + <Tmax units="K" value="180.26" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.90359" /> + <B value="0.2211" /> + <C value="564.4" /> + <D value="0.26246" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="564.4" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="81.601" /> + <B value="-6646.8" /> + <C value="-8.9882" /> + <D value="0.0000074443" /> + <E value="2" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="564.4" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.633259E+07" /> + <B value="-2.107222" /> + <C value="8.013128" /> + <D value="-9.747514" /> + <E value="4.114254" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="564.4" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-14960" /> + <B value="1312.1" /> + <C value="-7.69" /> + <D value="0.017079" /> + <E value="0.000015678" /> + <Tmin units="K" value="15" /> + <Tmax units="K" value="170" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="105770" /> + <B value="154.89" /> + <C value="4.5843" /> + <D value="0.018329" /> + <E value="-0.000011984" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="370.5" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="47947" /> + <B value="-544.83" /> + <C value="11.91" /> + <D value="0.00026005" /> + <E value="-9.1233E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.088354" /> + <B value="-183.35" /> + <C value="-90.512" /> + <D value="-32289" /> + <E value="-55646" /> + <Tmin units="K" value="338.64" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.0958" /> + <B value="775.57" /> + <C value="-0.393" /> + <D value="-7.9624E-07" /> + <E value="2" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="370.5" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="9.8851E-08" /> + <B value="0.79377" /> + <C value="155.28" /> + <D value="-11568" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.13846" /> + <B value="2645.2" /> + <C value="-37.177" /> + <D value="0.15078" /> + <E value="-0.00022598" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="413.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00048871" /> + <B value="1.327" /> + <C value="43042" /> + <D value="-3226700" /> + <Tmin units="K" value="370.5" /> + <Tmax units="K" value="990.5" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.018019" /> + <B value="28.207" /> + <C value="-2.8898" /> + <D value="0.00012339" /> + <E value="-0.0000039362" /> + <Tmin units="K" value="180.26" /> + <Tmax units="K" value="564.4" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="17680" /> + <B value="218.52" /> + <C value="-0.10368" /> + <D value="0.000017753" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-19.90771" /> + <B value="-10000" /> + <C value="-83.1" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.537" /> + <B value="3368.2" /> + <C value="-34.373" /> + <Tmin units="K" value="342" /> + <Tmax units="K" value="503.75" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.9156" /> + <B value="-0.0096282" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="370.5" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.204617" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.690725E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="120.5504" /> +<RacketParameter name="Rackett parameter" units="_" value="0.204" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="63.79" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.1562" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0289561" /> +<SpecificGravity name="Specific gravity" units="_" value="0.786785" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.324267" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0708565" /> +<UniquacR name="UNIQUAC r" units="_" value="2.5445" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.264" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="3.5161" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.324267" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="21760" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0708565" /> +<UnifacVLE name="UNIFAC" > + <group id="42" value="1" /> + <group id="1" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="28" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="42" value="1" /> + <group id="1" value="1" /> + </Umr> +<CAS name="CAS number" value="107-12-0" /> +<Smiles name="SMILES" value="CCC#N" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2391" /> +<CompoundID name="Name" value="Dimethyl carbonate" /> +<StructureFormula name="Structure" value="(CH3O)2CO" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="557" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4800000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.25163" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="363.24" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="276.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="273.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1825.53" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="90.084" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.084825" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.337" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.247E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20240" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="3.0E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04624" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.04E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.701E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.524E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="321600" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.2E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.98328" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.295E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="15.551" /> + <B value="-0.0071164" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="109.26" /> + <Tmax units="K" value="273.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.0073625" /> + <B value="0.022214" /> + <C value="557" /> + <D value="0.083013" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="548" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="127.2975" /> + <B value="-8353.984" /> + <C value="-16.14514" /> + <D value="0.0000181933" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="548" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.291764E+07" /> + <B value="1.146922" /> + <C value="-2.489366" /> + <D value="2.898325" /> + <E value="-1.182726" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="548" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="1690" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="273.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="170430" /> + <B value="-2560.3" /> + <C value="-9.9628" /> + <D value="-0.012169" /> + <E value="0.000014736" /> + <Tmin units="K" value="292.95" /> + <Tmax units="K" value="361.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="62577" /> + <B value="-594.2" /> + <C value="12.53" /> + <D value="-0.000022352" /> + <E value="-2.2803E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.17199" /> + <B value="-186.08" /> + <C value="-30.494" /> + <D value="-4242.1" /> + <E value="2158.1" /> + <Tmin units="K" value="274" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-235.18" /> + <B value="9633.9" /> + <C value="34.904" /> + <D value="-0.000038795" /> + <E value="2" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="438.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="3.5376E-07" /> + <B value="0.64846" /> + <C value="244.72" /> + <D value="-7103.7" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.011223" /> + <B value="-183.44" /> + <C value="0.22279" /> + <D value="-0.0056614" /> + <E value="0.0000021056" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="363.4" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00023689" /> + <B value="0.89541" /> + <C value="568.87" /> + <D value="19356" /> + <Tmin units="K" value="363.4" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0075981" /> + <B value="639.66" /> + <C value="-8.4539" /> + <D value="0.016647" /> + <E value="-0.000022126" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="548" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="4533.1" /> + <B value="384.59" /> + <C value="-0.2325" /> + <D value="0.000052013" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.258" /> + <B value="-1545" /> + <C value="-9.27" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.715" /> + <B value="3264.5" /> + <C value="-42.989" /> + <Tmin units="K" value="335.2" /> + <Tmax units="K" value="490.14" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-5.3228" /> + <B value="-0.0072352" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="438.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.245512" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.904691E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="288.8513" /> +<RacketParameter name="Rackett parameter" units="_" value="0.261" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="79.89" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0350959" /> +<SpecificGravity name="Specific gravity" units="_" value="1.075345" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.337" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.084825" /> +<UniquacR name="UNIQUAC r" units="_" value="3.3822" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.086" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.337" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="20240" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.084825" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="19" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="616-38-6" /> +<Smiles name="SMILES" value="COC(=O)OC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1392" /> +<CompoundID name="Name" value="DiEthyl Carbonate" /> +<StructureFormula name="Structure" value="CH3CH2(OCOO)CH2CH3" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="577" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3420000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.35725" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.254676" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="399.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="230.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="118.1322" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.12721" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.3544" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18727.86" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0717693" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.0415E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="4.443408E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.919535" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1202641" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.16122" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.223334" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="20.45386" /> + <B value="2817.834" /> + <C value="-84.304" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="577" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.9807E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="184.18" /> + <Tmax units="K" value="423.12" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="170310" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="423.12" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-748.0008" /> + <B value="383.84" /> + <C value="-0.1938" /> + <D value="0.0000364" /> + <Tmin units="K" value="126.9366" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-0.0000012839" /> + <B value="1.9951E-08" /> + <Tmin units="K" value="263.12" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="8394.8" /> + <B value="358.12" /> + <C value="-0.17146" /> + <D value="0.000031221" /> + <Tmin units="K" value="126.94" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.064" /> + <B value="-1410" /> + <C value="-8.46" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="450" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.72793" /> + <B value="3499.52" /> + <C value="-55.48797" /> + <Tmin units="K" value="263" /> + <Tmax units="K" value="577" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.386994" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="5.206992E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="327.1211" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254676" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="120.93" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.3544" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0445" /> +<SpecificGravity name="Specific gravity" units="_" value="0.975" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3544" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09721" /> +<UniquacR name="UNIQUAC r" units="_" value="4.731" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.166" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3544" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.12721" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="21" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="2" /> + <group id="120" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="113" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="105-58-8" /> +<Smiles name="SMILES" value="CCOC(=O)OCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="23498" /> +<CompoundID name="Name" value="Methyl Ethyl Carbonate" /> +<StructureFormula name="Structure" value="CH3(OCOO)CH2CH3" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="565.93" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3828600" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.30149" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.24531" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="385.68" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="258.65" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="104.1054" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.1108" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.31086" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20328.39" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0615386" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="9.065E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="6.510304E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.776586" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1164449" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.608223" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="21.71522" /> + <B value="3376.596" /> + <C value="-49.461" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="565.932" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="2.0559E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="142.15" /> + <Tmax units="K" value="348.49" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="144300" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="348.49" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="160.9996" /> + <B value="288.84" /> + <C value="-0.1394" /> + <D value="0.0000245" /> + <Tmin units="K" value="104.5463" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-0.0000018456" /> + <B value="2.3505E-08" /> + <Tmin units="K" value="203.08" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6744.2" /> + <B value="268.73" /> + <C value="-0.12137" /> + <D value="0.000020359" /> + <Tmin units="K" value="104.55" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.80696" /> + <B value="3020.518" /> + <C value="-60.22383" /> + <Tmin units="K" value="308.544" /> + <Tmax units="K" value="565.93" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.329198" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="4.355639E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="360.5232" /> +<RacketParameter name="Rackett parameter" units="_" value="0.24531" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="100.41" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0.31086" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0396" /> +<SpecificGravity name="Specific gravity" units="_" value="1" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.31086" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1108" /> +<UniquacR name="UNIQUAC r" units="_" value="4.0566" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.626" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.31086" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1108" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="21" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="120" value="1" /> + </Umr> 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boiling point" units="m3/kmol" value="0.1385" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.41299" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19646.23" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0834775" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.0895E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.345156E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.178139E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="931814.4" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.252756" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="23.07041" /> + <B value="5677.005" /> + <C value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="711.764" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.6776E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="282.26" /> + <Tmax units="K" value="643.91" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="187860" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="643.91" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-37380" /> + <B value="589.92" /> + <C value="-0.3882" /> + <D value="0.0000976" /> + <Tmin units="K" value="193.1725" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-3.1139E-07" /> + <B value="1.4221E-08" /> + <Tmin units="K" value="403.23" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-33746" /> + <B value="553.66" /> + <C value="-0.32246" /> + <D value="0.00007832" /> + <Tmin units="K" value="193.17" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.9825" /> + <B value="3769.291" /> + <C value="-93.16374" /> + <Tmin units="K" value="393.408" /> + <Tmax units="K" value="711.76" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.455428" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="6.988531E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="257.1649" /> +<RacketParameter name="Rackett parameter" units="_" value="0.244961" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="145.71" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.05" /> +<SpecificGravity name="Specific gravity" units="_" value="1.14" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.41299" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1385" /> +<UniquacR name="UNIQUAC r" units="_" value="5.5028" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.358" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.41299" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1385" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="19" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="13509-27-8" /> +<Smiles name="SMILES" value="COC(=O)OC1=CC=CC=C1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="22587" /> +<CompoundID name="Name" value="Ethyl Phenyl Carbonate" /> +<StructureFormula name="Structure" value="CH3CH2(OCOO)C6H5" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="729.29" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2529800" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.55209" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.230336" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="522.67" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="166.1762" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18105" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.54406" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18670.52" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0937081" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.2245E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.138466E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.263844E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="970006.4" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.867867" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="22.88975" /> + <B value="5939.5" /> + <C value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="729.29" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.2005E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="299.52" /> + <Tmax units="K" value="661.14" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="213870" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="661.14" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-38289" /> + <B value="684.92" /> + <C value="-0.4426" /> + <D value="0.0001095" /> + <Tmin units="K" value="198.342" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-0.0000003703" /> + <B value="1.3217E-08" /> + <Tmin units="K" value="427.89" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-32096" /> + <B value="643.04" /> + <C value="-0.37254" /> + <D value="0.000089182" /> + <Tmin units="K" value="198.34" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.03089" /> + <B value="3977.417" /> + <C value="-104.2059" /> + <Tmin units="K" value="418.136" /> + <Tmax units="K" value="729.29" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.517543" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.279963E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="274.1277" /> +<RacketParameter name="Rackett parameter" units="_" value="0.230336" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="166.23" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0644" /> +<SpecificGravity name="Specific gravity" units="_" value="1.108" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.54406" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18105" /> +<UniquacR name="UNIQUAC r" units="_" value="6.1772" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.898" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.54406" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18105" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="21" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="10" value="5" /> + <group id="11" value="1" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="3878-46-4" /> +<Smiles name="SMILES" value="CCOC(=O)OC1=CC=CC=C1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="13125" /> +<CompoundID name="Name" value="DiPhenyl Carbonate" /> +<StructureFormula name="Structure" value="(C6H5)2(OCOO)" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="799.32" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2796500" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.59685" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251145" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="572.99" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="352.15" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="214.2202" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18261" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.55805" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.600808E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18788.28" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.115626" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.4085E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.832592E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.719642E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="737371.8" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.512399E+09" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="23.41177" /> + <B value="6810.358" /> + <C value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="799.323" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.141145E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="362.5371" /> + <Tmax units="K" value="760.5541" /> + </HeatOfVaporization> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="3" /> + <A value="-164882.8" /> + <B value="994.6407" /> + <C value="-0.464037" /> + <Tmin units="K" value="362.5371" /> + <Tmax units="K" value="760.5541" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-72586.55" /> + <B value="927.9609" /> + <C value="-0.573626" /> + <D value="0.000147143" /> + <E value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-49.44655" /> + <B value="15931.93" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="311" /> + <Tmax units="K" value="760.5541" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-5.128717E-07" /> + <B value="1.011284E-08" /> + <Tmin units="K" value="517.9102" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="3" /> + <A value="0.101839" /> + <B value="0.000518198" /> + <C value="-1.230409E-06" /> + <Tmin units="K" value="253.15" /> + <Tmax units="K" value="423.15" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="3" /> + <A value="-0.0506874" /> + <B value="0.00020251" /> + <C value="-1.156856E-07" /> + <Tmin units="K" value="473.15" /> + <Tmax units="K" value="643.15" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="106" /> + <A value="0.0985657" /> + <B value="1.232" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="760.5541" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="100" /> + <A value="29100.65" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.10686" /> + <B value="4305.355" /> + <C value="-123.6156" /> + <Tmin units="K" value="458.392" /> + <Tmax units="K" value="799.32" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.659084" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.671221E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="355.1485" /> +<RacketParameter name="Rackett parameter" units="_" value="0.251145" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="211.53" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0722" /> +<SpecificGravity name="Specific gravity" units="_" value="1.272" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.55805" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18261" /> +<UniquacR name="UNIQUAC r" units="_" value="7.6234" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.63" /> +<UniquacQP name="UNIQUAC q'" units="_" value="5.634" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.55805" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18261" /> +<UnifacVLE name="UNIFAC" > + <group id="10" value="10" /> + <group id="11" value="2" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="10" value="10" /> + <group id="11" value="2" /> + <group id="19" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="10" value="10" /> + <group id="11" value="2" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="102-09-0" /> +<Smiles name="SMILES" value="C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1366" /> +<CompoundID name="Name" value="Ethylene carbonate" /> +<StructureFormula name="Structure" value="-CH2OCOOCH2-" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="806" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6770000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.193" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.195" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="521.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="309.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="309.55" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="8.01004" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="88.0621" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0664942" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.442272" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.841E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="29660" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.5E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.03822" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.93E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.069E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.1E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="260000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.0E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.09004" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.083E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="17.828" /> + <B value="-3.9834E-16" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="9.5" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.5442" /> + <B value="0.2959" /> + <C value="806" /> + <D value="0.28857" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="779.87" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="132.44" /> + <B value="-12293" /> + <C value="-15.875" /> + <D value="0.0000073572" /> + <E value="2" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="806" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="8.7297E+07" /> + <B value="-0.075043" /> + <C value="3.7018" /> + <D value="-6.1954" /> + <E value="2.9631" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="779.87" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="4148.7" /> + <B value="304010" /> + <C value="-3104" /> + <D value="10.582" /> + <E value="-0.012029" /> + <Tmin units="K" value="288.15" /> + <Tmax units="K" value="298.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-57259" /> + <B value="-17.021" /> + <C value="11.366" /> + <D value="0.0033817" /> + <E value="-0.0000020646" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="511.15" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="50075" /> + <B value="-516.61" /> + <C value="12.288" /> + <D value="0.000013893" /> + <E value="-2.689E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.13741" /> + <B value="-194.4" /> + <C value="-144.41" /> + <D value="-699130" /> + <E value="1646500" /> + <Tmin units="K" value="403" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.7402" /> + <B value="1424.5" /> + <C value="-0.45708" /> + <D value="0.0000005934" /> + <E value="2" /> + <Tmin units="K" value="310.93" /> + <Tmax units="K" value="372.04" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="8.5517E-08" /> + <B value="0.85448" /> + <C value="116.16" /> + <D value="-3914.9" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.00091342" /> + <B value="-110.82" /> + <C value="-0.51748" /> + <D value="-0.0023793" /> + <E value="3.9376E-07" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="521.35" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.030823" /> + <B value="0.34958" /> + <C value="3003.2" /> + <D value="830800" /> + <Tmin units="K" value="521.35" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.069239" /> + <B value="49.575" /> + <C value="-2.2485" /> + <D value="-0.0002049" /> + <E value="-5.0141E-07" /> + <Tmin units="K" value="309.55" /> + <Tmax units="K" value="779.87" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="5956" /> + <B value="338.31" /> + <C value="-0.21843" /> + <D value="0.000052329" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="0.204056" /> + <B value="-18366.46" /> + <C value="-107.1818" /> + <Tmin units="K" value="309" /> + <Tmax units="K" value="806" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="22.69" /> + <B value="5599.1" /> + <C value="-19.097" /> + <Tmin units="K" value="492.45" /> + <Tmax units="K" value="701.48" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-2.6347" /> + <B value="-0.013224" /> + <Tmin units="K" value="310.93" /> + <Tmax units="K" value="372.04" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.202594" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.668715E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="146.3433" /> +<RacketParameter name="Rackett parameter" units="_" value="0.195" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="75.27" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0299348" /> +<SpecificGravity name="Specific gravity" units="_" value="1.343115" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.442272" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0664942" /> +<UniquacR name="UNIQUAC r" units="_" value="2.9288" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.47" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.442272" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="29660" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0664942" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="2" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="2" value="1" /> + <group id="21" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="2" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="96-49-1" /> +<Smiles name="SMILES" value="C1OC(=O)OC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2367" /> +<CompoundID name="Name" value="Propylene carbonate" /> +<StructureFormula name="Structure" value="-OCH(CH3)CH2OCO-" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="778" /> +<CriticalPressure name="Critical pressure" units="Pa" value="5410000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.246" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.206" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="514.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="218.62" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="224.85" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00116652" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="102.089" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0852768" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.449764" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.413E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="27300" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.65E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04519" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.7E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-6.0116E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.555E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="296300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9617000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.09674" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.6678E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="15.979" /> + <B value="-0.0088829" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="89.94" /> + <Tmax units="K" value="224.85" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.122" /> + <B value="0.27599" /> + <C value="778" /> + <D value="0.40344" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="778" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="102.32" /> + <B value="-10530" /> + <C value="-11.489" /> + <D value="0.0000052921" /> + <E value="2" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="778" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.145898E+08" /> + <B value="9.998207" /> + <C value="-26.2884" /> + <D value="28.38292" /> + <E value="-11.49051" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="778" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="3041.6" /> + <B value="908.81" /> + <C value="-3.5669" /> + <D value="0.00717" /> + <E value="8.8712E-08" /> + <Tmin units="K" value="55" /> + <Tmax units="K" value="224.5" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="121750" /> + <B value="105.89" /> + <C value="6.5083" /> + <D value="0.016964" /> + <E value="-0.000014577" /> + <Tmin units="K" value="298.15" /> + <Tmax units="K" value="425" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="51696" /> + <B value="-502.59" /> + <C value="12.655" /> + <D value="-0.000076494" /> + <E value="1.3781E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16441" /> + <B value="-219.89" /> + <C value="-163.04" /> + <D value="-737950" /> + <E value="1715100" /> + <Tmin units="K" value="389" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-818.33" /> + <B value="28057" /> + <C value="129.62" /> + <D value="-0.00022812" /> + <E value="2" /> + <Tmin units="K" value="219" /> + <Tmax units="K" value="622.4" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.7119E-08" /> + <B value="0.92676" /> + <C value="86.628" /> + <D value="-9783.8" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.096241" /> + <B value="6.7832" /> + <C value="-1.0385" /> + <D value="-0.00032841" /> + <E value="-6.9782E-07" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="514.85" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00017416" /> + <B value="0.94857" /> + <C value="659.28" /> + <D value="16364" /> + <Tmin units="K" value="514.85" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0051901" /> + <B value="69.321" /> + <C value="-3.1157" /> + <D value="0.00082804" /> + <E value="-0.0000049222" /> + <Tmin units="K" value="224.85" /> + <Tmax units="K" value="778" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-6737.7" /> + <B value="477.48" /> + <C value="-0.32123" /> + <D value="0.000080589" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="0.412687" /> + <B value="-16994.83" /> + <C value="-34.01907" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="778" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.845" /> + <B value="4552.5" /> + <C value="-73.662" /> + <Tmin units="K" value="471.91" /> + <Tmax units="K" value="690.66" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-1.8879" /> + <B value="-0.012915" /> + <Tmin units="K" value="219" /> + <Tmax units="K" value="622.4" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.239863" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.784834E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="172.1134" /> +<RacketParameter name="Rackett parameter" units="_" value="0.206" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="95.79" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0381263" /> +<SpecificGravity name="Specific gravity" units="_" value="1.208416" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.449764" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0852768" /> +<UniquacR name="UNIQUAC r" units="_" value="3.6024" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.006" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.449764" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="27300" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0852768" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="120" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="3" value="1" /> + <group id="21" value="1" /> + <group id="22" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="1" /> + <group id="2" value="1" /> + <group id="3" value="1" /> + <group id="120" value="1" /> + </Umr> +<CAS name="CAS number" value="108-32-7" /> +<Smiles name="SMILES" value="C1C(C)OC(=O)O1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="2252" /> +<CompoundID name="Name" value="2-methyl-1-heptene" /> +<StructureFormula name="Structure" value="CH2C(CH3)CH2(CH2)3CH3" /> +<Family name="Family" value="11" /> +<CriticalTemperature name="Critical temperature" units="K" value="564" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2400000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.497" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.25" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="392.37" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="185.78" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="185.77" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.113498" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="112.213" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.156655" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.35513" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.51E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15180" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08521" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.211E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9.699E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="9.32E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="457800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.44E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.948E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.1821" /> + <B value="-0.0061784" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="74.31" /> + <Tmax units="K" value="185.77" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.53765" /> + <B value="0.25476" /> + <C value="567.01" /> + <D value="0.28376" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="567" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="108.46" /> + <B value="-8257.2" /> + <C value="-12.941" /> + <D value="0.0000091062" /> + <E value="2" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="567" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="5.8021E+07" /> + <B value="1.4711" /> + <C value="-3.336" /> + <D value="3.8018" /> + <E value="-1.5579" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="546.94" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="208080" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="564" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="88257" /> + <B value="855.11" /> + <C value="3.1929" /> + <D value="0.026245" /> + <E value="-0.000022451" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="425.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="92500" /> + <B value="-450.54" /> + <C value="12.712" /> + <D value="0.00068864" /> + <E value="-3.0334E-07" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.26129" /> + <B value="-298.53" /> + <C value="-61.563" /> + <D value="-2356.6" /> + <E value="-3540.3" /> + <Tmin units="K" value="283.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-34.674" /> + <B value="1655.3" /> + <C value="3.8693" /> + <D value="-0.0000085602" /> + <E value="2" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="5.7686E-07" /> + <B value="0.51551" /> + <C value="255.32" /> + <D value="-429.98" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0714" /> + <B value="1.7767" /> + <C value="-1.4729" /> + <D value="-0.00055517" /> + <E value="-0.0000010492" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="392.37" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00085233" /> + <B value="0.71803" /> + <C value="81.386" /> + <D value="330930" /> + <Tmin units="K" value="392.37" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.01103" /> + <B value="38.104" /> + <C value="-3.171" /> + <D value="0.000054009" /> + <E value="-0.0000046411" /> + <Tmin units="K" value="185.77" /> + <Tmax units="K" value="546.94" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="6589.8" /> + <B value="674.58" /> + <C value="-0.32408" /> + <D value="0.00004613" /> + <Tmin units="K" value="250" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.992" /> + <B value="3231.9" /> + <C value="-50.935" /> + <Tmin units="K" value="342.45" /> + <Tmax units="K" value="506.81" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.0096" /> + <B value="-0.012148" /> + <Tmin units="K" value="173.15" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.465787" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.801338E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="250.4819" /> +<RacketParameter name="Rackett parameter" units="_" value="0.25" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="164.16" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0593532" /> +<SpecificGravity name="Specific gravity" units="_" value="0.724648" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.35513" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.156655" /> +<UniquacR name="UNIQUAC r" units="_" value="5.6171" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.844" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.35513" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15180" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.156655" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="7" value="1" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="8" value="1" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="7" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="7" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="7" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="15870-10-7" /> +<Smiles name="SMILES" value="C=C(C)CCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="22158" /> +<CompoundID name="Name" value="2-Methoxy-2-Methyl-Heptane" /> +<StructureFormula name="Structure" value="(CH3O)(CH3)2 C(CH2)4 CH3" /> +<Family name="Family" value="61" /> +<CriticalTemperature name="Critical temperature" units="K" value="618.2025" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2357849" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.53093" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.24355" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="446.7301" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="144.2564" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.18511" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.433286" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14871.82" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.102631" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.448E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9790565" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-6.029269" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1629362" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.95423E+09" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="200" /> + <A value="-8.2705" /> + <B value="2.1937" /> + <C value="-3.6992" /> + <D value="-3.7256" /> + <E value="2357800" /> + <Tmin units="K" value="312.71" /> + <Tmax units="K" value="618.2" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.6655E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="312.71" /> + <Tmax units="K" value="618.2" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="262630" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="618.2" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-4265.999" /> + <B value="921.48" /> + <C value="-0.5266" /> + <D value="0.000113" /> + <Tmin units="K" value="185.4608" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="-4.0287E-08" /> + <B value="1.4474E-08" /> + <Tmin units="K" value="446.73" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="4302" /> + <B value="902.18" /> + <C value="-0.49999" /> + <D value="0.00010387" /> + <Tmin units="K" value="185.46" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.91" /> + <B value="3457.7" /> + <C value="-78.254" /> + <Tmin units="K" value="312.71" /> + <Tmax units="K" value="618.2" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.573677" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="8.229094E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="249.8964" /> +<RacketParameter name="Rackett parameter" units="_" value="0.24355" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="195.41" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0641327" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.433286" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.18511" /> +<UniquacR name="UNIQUAC r" units="_" value="6.7654" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.792" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.433286" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14871.82" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.18511" /> +<UnifacVLE name="UNIFAC" > + <group id="25" value="1" /> + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="27" value="1" /> + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="4" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + <group id="19" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="25" value="1" /> + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="24" value="1" /> + <group id="1" value="3" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="76589-16-7" /> +<Smiles name="SMILES" value="CCCCCC(C)COC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="20101" /> +<CompoundID name="Name" value="2-Methyl-2-Heptanol" /> +<StructureFormula name="Structure" value="(CH3)2(OH)C(CH2)4CH3" /> +<Family name="Family" value="46" /> +<CriticalTemperature name="Critical temperature" units="K" value="636.6534" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2716180" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48244" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.247551" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="467.6976" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.2296" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15788" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.723562" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17397.3" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.100431" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.476E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.238045" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.233886" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1322185" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.204435" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="200" /> + <A value="-10.016" /> + <B value="3.415" /> + <C value="-6.8543" /> + <D value="-4.7824" /> + <E value="2716200" /> + <Tmin units="K" value="327.39" /> + <Tmax units="K" value="636.65" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="7.9114E+07" /> + <B value="0.38" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="327.39" /> + <Tmax units="K" value="636.65" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="1" /> + <A value="236620" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="636.65" /> + </SolidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-23566" /> + <B value="923.66" /> + <C value="-0.6136" /> + <D value="0.0001657" /> + <Tmin units="K" value="190.996" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="2" /> + <A value="3.6537E-07" /> + <B value="1.4972E-08" /> + <Tmin units="K" value="467.7" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="17097" /> + <B value="807.28" /> + <C value="-0.46601" /> + <D value="0.00010374" /> + <Tmin units="K" value="191" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-4.258161" /> + <B value="-2650" /> + <C value="-15.9" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="20.944" /> + <B value="3604" /> + <C value="-85.025" /> + <Tmin units="K" value="327.39" /> + <Tmax units="K" value="636.65" /> + </AntoineVaporPressure> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.559662" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.816203E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="272.9022" /> +<RacketParameter name="Rackett parameter" units="_" value="0.247551" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="174.89" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0547474" /> +<SpecificGravity name="Specific gravity" units="_" value="0.82" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.723562" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.15788" /> +<UniquacR name="UNIQUAC r" units="_" value="6.6204" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.904" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.723562" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17397.3" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15788" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="3" /> + <group id="15" value="1" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="3" /> + <group id="14" value="1" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + <group id="15" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="3" /> + <group id="15" value="1" /> + <group id="4" value="1" /> + <group id="2" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="3" /> + <group id="2" value="4" /> + <group id="4" value="1" /> + <group id="81" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="625-25-2" /> +<Smiles name="SMILES" value="CCCCCC(C)(C)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1431" /> +<CompoundID name="Name" value="Methylal" /> +<StructureFormula name="Structure" value="CH3OCH2OCH3" /> +<Family name="Family" value="25" /> +<CriticalTemperature name="Critical temperature" units="K" value="480.6" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3950000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.213" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.211" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="315" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="168" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="168.35" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="1.13284" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="76.0944" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0891275" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.285565" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="2.891E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17430" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="2.47E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04497" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="6.79E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.482E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.263E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="335700" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8330000" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.82106" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.7998E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="16.704" /> + <B value="-0.010677" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="67.34" /> + <Tmax units="K" value="168.35" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.4351" /> + <B value="0.30572" /> + <C value="480.6" /> + <D value="0.31739" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="480.6" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="62.15058" /> + <B value="-5217.94" /> + <C value="-5.982976" /> + <D value="3.491239E-06" /> + <E value="2" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="480.6" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.956236E+07" /> + <B value="0.517705" /> + <C value="0.708214" /> + <D value="-1.530256" /> + <E value="0.744705" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="480.6" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-23498" /> + <B value="1741.5" /> + <C value="-11.164" /> + <D value="0.04279" /> + <E value="-0.000078511" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="168.03" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="134330" /> + <B value="575.02" /> + <C value="0.73414" /> + <D value="0.035906" /> + <E value="-0.00003541" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="315" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="73387" /> + <B value="-1249" /> + <C value="14.774" /> + <D value="-0.0029552" /> + <E value="0.0000012399" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="1000.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.16872" /> + <B value="-171.97" /> + <C value="-17.875" /> + <D value="-56.611" /> + <E value="-1706.7" /> + <Tmin units="K" value="240.3" /> + <Tmax units="K" value="1968.3" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-8.4058" /> + <B value="722.36" /> + <C value="-0.36572" /> + <D value="2.4819E-07" /> + <E value="2" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="378.5" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="4.8512E-07" /> + <B value="0.60235" /> + <C value="248.43" /> + <D value="-1208.9" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.11543" /> + <B value="-776.65" /> + <C value="7.882" /> + <D value="-0.041206" /> + <E value="0.000038121" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="315" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0014869" /> + <B value="0.65846" /> + <C value="470.64" /> + <D value="206460" /> + <Tmin units="K" value="315" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.027396" /> + <B value="-6.2054" /> + <C value="-2.2451" /> + <D value="-0.0022104" /> + <E value="-0.0000012647" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="480.6" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-11636" /> + <B value="411.45" /> + <C value="-0.24227" /> + <D value="0.000049287" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="1000.15" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-2.036011" /> + <B value="-1350" /> + <C value="-8.1" /> + <Tmin units="K" value="274.15" /> + <Tmax units="K" value="444.15" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21" /> + <B value="2534.2" /> + <C value="-47.822" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="431.3" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="-4.1816" /> + <B value="-0.012718" /> + <Tmin units="K" value="168.35" /> + <Tmax units="K" value="378.5" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.23868" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.209402E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="115.9081" /> +<RacketParameter name="Rackett parameter" units="_" value="0.211" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="78.39999" /> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0337574" /> +<SpecificGravity name="Specific gravity" units="_" value="0.865971" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.285565" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0891275" /> +<UniquacR name="UNIQUAC r" units="_" value="2.964403" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.716" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.285565" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17430" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0891275" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="1" /> + <group id="25" value="2" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="1" /> + <group id="27" value="2" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="19" value="2" /> + </Asog> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="1" /> + <group id="24" value="2" /> + </ModifiedUnifac> +<CAS name="CAS number" value="109-87-5" /> +<Smiles name="SMILES" value="COCOC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1722" /> +<CompoundID name="Name" value="Methyl DiEthanolAmine" /> +<StructureFormula name="Structure" value="CH3N(CH2CH2OH)2" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="741.9" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.365" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.246154" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="520.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="252.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="252.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00203612" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="119.162" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.115302" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.1649" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.366E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="28140" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="9.53993E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.075" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.067E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.8E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-1.69E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="469000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.06E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="11.449" /> + <B value="-0.0051119" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="100.86" /> + <Tmax units="K" value="252.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.69135" /> + <B value="0.25418" /> + <C value="675" /> + <D value="0.2857" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="675" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="-0.352098" /> + <B value="-4812.65" /> + <C value="3.121045" /> + <D value="6.605463E-06" /> + <E value="2" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="678" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.40201E+08" /> + <B value="0.632751" /> + <C value="0.350924" /> + <D value="-0.633597" /> + <E value="0.0584955" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="675" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="6425.8" /> + <B value="839.54" /> + <C value="-1.7005" /> + <D value="0.0045352" /> + <E value="-0.0000053648" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="252.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="181326" /> + <B value="26.21689" /> + <C value="0.880838" /> + <D value="0" /> + <E value="-0.00001581" /> + <Tmin units="K" value="290" /> + <Tmax units="K" value="506.25" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="89777" /> + <B value="-550.24" /> + <C value="13.01" /> + <D value="0.000045139" /> + <E value="-3.2024E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.25763" /> + <B value="-148.02" /> + <C value="-177.99" /> + <D value="-169010" /> + <E value="271570" /> + <Tmin units="K" value="337.5" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-162.0804" /> + <B value="9995.149" /> + <C value="22.49076" /> + <D value="-0.0000361184" /> + <E value="1.932506" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="540" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="7.7364E-08" /> + <B value="0.84268" /> + <C value="140.24" /> + <D value="-9063.1" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.869" /> + <B value="15" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="518" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00016443" /> + <B value="0.97072" /> + <C value="595.54" /> + <D value="41960" /> + <Tmin units="K" value="518" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0388377" /> + <B value="-28.75677" /> + <C value="-2.216016" /> + <D value="-0.00048763" /> + <E value="-1.144892E-06" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="742" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-4949.1" /> + <B value="671.33" /> + <C value="-0.40892" /> + <D value="0.00009394" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-11.07032" /> + <B value="-9774.9" /> + <C value="-6.426155" /> + <Tmin units="K" value="303" /> + <Tmax units="K" value="675" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="26.512" /> + <B value="8069.9" /> + <C value="21.545" /> + <Tmin units="K" value="407.94" /> + <Tmax units="K" value="592.83" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="6.0457" /> + <B value="-0.029282" /> + <Tmin units="K" value="252.15" /> + <Tmax units="K" value="540" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.405616" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.125674E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="317.4084" /> +<RacketParameter name="Rackett parameter" units="_" value="0.254" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="126.29" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0511332" /> +<SpecificGravity name="Specific gravity" units="_" value="1.04" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.1649" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.115302" /> +<UniquacR name="UNIQUAC r" units="_" value="5.8841" /> +<UniquacQ name="UNIQUAC q" units="_" value="5.5" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.1649" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="28140" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.115302" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="35" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="1" /> + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="4" /> + <group id="15" value="2" /> + <group id="35" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="4" /> + <group id="14" value="2" /> + <group id="34" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="105-59-9" /> +<Smiles name="SMILES" value="CN(CCO)CCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="6861" /> +<CompoundID name="Name" value="Diethylethanolamine" /> +<StructureFormula name="Structure" value="HOCH2CH2N(CH2CH3)2" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="616" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2650000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.4231" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.218914" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="434.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="235.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="253" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="4.85244" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="117.189" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.132864" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.781757" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.407E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19100" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="8.11E-30" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08063" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.133E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.575E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-3.323E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="459800" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.84E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.03338E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="10.088" /> + <B value="-0.0049843" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="101.2" /> + <Tmax units="K" value="253" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.63795" /> + <B value="0.25988" /> + <C value="592" /> + <D value="0.27186" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="592" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="442.3122" /> + <B value="-22650.03" /> + <C value="-64.35227" /> + <D value="0.0000641088" /> + <E value="2" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="592" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="6.442525E+07" /> + <B value="-0.590881" /> + <C value="4.028331" /> + <D value="-5.586056" /> + <E value="2.388691" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="592" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="102" /> + <A value="2220" /> + <B value="0.79267" /> + <C value="0" /> + <D value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="253" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="28933.37" /> + <B value="738.1104" /> + <C value="-0.669126" /> + <D value="0.000593149" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="592" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="91061" /> + <B value="-562.7" /> + <C value="13.172" /> + <D value="-0.000023606" /> + <E value="6.7111E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.27423" /> + <B value="-227.63" /> + <C value="-93.133" /> + <D value="-46929" /> + <E value="69828" /> + <Tmin units="K" value="296" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-83.307" /> + <B value="6061.8" /> + <C value="10.089" /> + <D value="-1.4583E-07" /> + <E value="2" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="436.15" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.3335E-07" /> + <B value="0.7599" /> + <C value="186.08" /> + <D value="-6648.4" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.0045149" /> + <B value="-46.605" /> + <C value="-1.1875" /> + <D value="-0.0019723" /> + <E value="-5.2781E-08" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="443" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00013877" /> + <B value="0.99774" /> + <C value="582.26" /> + <D value="23748" /> + <Tmin units="K" value="436.15" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="2" /> + <A value="0.065" /> + <B value="-0.00011" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="592" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-23633" /> + <B value="791.71" /> + <C value="-0.51703" /> + <D value="0.00013437" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="23.092" /> + <B value="4628.3" /> + <C value="-36.082" /> + <Tmin units="K" value="360.05" /> + <Tmax units="K" value="520.63" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="12" /> + <A value="6.4" /> + <B value="-0.04" /> + <Tmin units="K" value="253" /> + <Tmax units="K" value="436.15" /> + </LiquidViscosityRPS> +<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.438537" /> +<DiameterLJ name="Lennard Jones diameter" units="m" value="7.157819E-10" /> +<EnergyLJ name="Lennard Jones energy" units="K" value="298.6167" /> +<RacketParameter name="Rackett parameter" units="_" value="0.259" /> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="140.7" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.05675" /> +<SpecificGravity name="Specific gravity" units="_" value="0.884" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.781757" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.132864" /> +<UniquacR name="UNIQUAC r" units="_" value="5.315095" /> +<UniquacQ name="UNIQUAC q" units="_" value="4.532" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="1.602722" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.781757" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19100" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.132864" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="15" value="1" /> + <group id="36" value="1" /> + </UnifacVLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="4" /> + <group id="15" value="1" /> + <group id="31" value="1" /> + </Asog> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="15" value="1" /> + <group id="36" value="1" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="3" /> + <group id="14" value="1" /> + <group id="35" value="1" /> + </ModifiedUnifac> +<CAS name="CAS number" value="100-37-8" /> +<Smiles name="SMILES" value="CCN(CC)CCO" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="6864" /> +<CompoundID name="Name" value="Diisopropanolamine" /> +<StructureFormula name="Structure" value="CH3CH(OH)CH2NHCH2CH(OH)CH3" /> +<Family name="Family" value="68" /> +<CriticalTemperature name="Critical temperature" units="K" value="672" /> +<CriticalPressure name="Critical pressure" units="Pa" value="3600000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.454" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.293" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="521.9" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="315" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="318.15" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.217912" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="133.189" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.134763" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.38914" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.694E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="26610" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08552" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.199E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.54E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-2.15E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="513000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.636E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.82E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="9.4982" /> + <B value="-0.0037318" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="127.26" /> + <Tmax units="K" value="318.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.54022" /> + <B value="0.24621" /> + <C value="672" /> + <D value="0.22052" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="672" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="339.329" /> + <B value="-25910.98" /> + <C value="-45.42461" /> + <D value="0.0000223088" /> + <E value="2" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="672" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.4113E+08" /> + <B value="0.38119" /> + <C value="1.0156" /> + <D value="-1.8242" /> + <E value="0.83437" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="672" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="7629.4" /> + <B value="876.24" /> + <C value="-1.519" /> + <D value="0.0034005" /> + <E value="-0.0000033304" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="318.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="119382.9" /> + <B value="778.3072" /> + <C value="-0.00245385" /> + <D value="-1.190941E-06" /> + <E value="-0.0000013464" /> + <Tmin units="K" value="300" /> + <Tmax units="K" value="400" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="104010" /> + <B value="-559.93" /> + <C value="13.272" /> + <D value="-0.00018865" /> + <E value="9.0295E-08" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.30241" /> + <B value="-139.52" /> + <C value="-203.79" /> + <D value="-134000" /> + <E value="160130" /> + <Tmin units="K" value="336" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-158.9768" /> + <B value="13684.82" /> + <C value="19.79212" /> + <D value="0.0000178855" /> + <E value="1.442815" /> + <Tmin units="K" value="303.15" /> + <Tmax units="K" value="537.6" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="1.7289E-07" /> + <B value="0.71286" /> + <C value="205.1" /> + <D value="-6089.6" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.070378" /> + <B value="-101.18" /> + <C value="-0.46641" /> + <D value="-0.0021528" /> + <E value="2.0992E-07" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="521.9" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.0002313" /> + <B value="0.90558" /> + <C value="651.81" /> + <D value="18136" /> + <Tmin units="K" value="521.9" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.091653" /> + <B value="26.019" /> + <C value="-2.0608" /> + <D value="-0.00014789" /> + <E value="-5.9445E-07" /> + <Tmin units="K" value="318.15" /> + <Tmax units="K" value="672" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-15774" /> + <B value="849.72" /> + <C value="-0.60159" /> + <D value="0.00017226" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-12.64602" /> 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value="146.81" /> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.057223" /> +<SpecificGravity name="Specific gravity" units="_" value="0.999" /> +<Charge name="Charge" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.38914" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.134763" /> +<UniquacR name="UNIQUAC r" units="_" value="6.5774" /> +<UniquacQ name="UNIQUAC q" units="_" value="6.028" /> +<ApiSrkS1 name="API-SRK s1" units="_" value="2.339337" /> +<ApiSrkS2 name="API-SRK s2" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="1.38914" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="26610" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.134763" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="1" /> + <group id="3" value="2" /> + <group 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name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.407691" /> + <B value="0.295395" /> + <C value="459.93" /> + <D value="0.248729" /> + <E value="0" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="459.93" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="60.70694" /> + <B value="-4389.85" /> + <C value="-6.086364" /> + <D value="7.387074E-06" /> + <E value="2" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="459.93" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="3.344974E+07" /> + <B value="0.35995" /> + <C value="-0.0547115" /> + <D value="0.0583309" /> + <E value="-0.0233634" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="459.93" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-24126" /> + <B value="1646.5" /> + <C value="-13.114" /> + <D value="0.043967" /> + <E value="0" /> + <Tmin units="K" value="25" /> + <Tmax units="K" value="120" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-3355.973" /> + <B value="25.71519" /> + <C value="11.14976" /> + <D value="-0.0000199586" /> + <E value="4.55626E-06" /> + <Tmin units="K" value="190" /> + <Tmax units="K" value="298.1501" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="37380.05" /> + <B value="-673.6637" /> + <C value="12.72112" /> + <D value="-0.000063263" /> + <E value="1.539025E-09" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.130037" /> + <B value="-132.3643" /> + <C value="-8.684027" /> 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value="-0.0000048849" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="285.6601" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.00541541" /> + <B value="-765.5803" /> + <C value="-2.581507" /> + <D value="0.00174448" /> + <E value="-3.307726E-07" /> + <Tmin units="K" value="285.66" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.00834272" /> + <B value="113.8985" /> + <C value="-4.119698" /> + <D value="0.00522719" /> + <E value="-0.00001579" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="459.93" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="37226.21" /> + <B value="-77.82548" /> + <C value="0.815135" /> + <D value="-0.000593048" /> + <E value="0" /> + <Tmin units="K" value="50" /> + <Tmax units="K" value="400" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.94339" /> + <B value="3076.728" /> + <C value="10.52672" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="204.95" /> + <Tmax units="K" value="433.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="10" /> + <A value="-11.36515" /> + <B value="-1019.814" /> + <C value="55.89796" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="182.48" /> + <Tmax units="K" value="367.94" /> + </LiquidViscosityRPS> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0308894" /> +<SpecificGravity name="Specific gravity" units="_" value="0.698393" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="4" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="4" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="4" /> + </Asog> +<GCmethod name="PPR78" > + <group id="2" value="4" /> + </GCmethod> +<Umr name="UMR" > + <group id="2" value="4" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="78" value="4" /> + </ModifiedUnifac> +<CAS name="CAS number" value="287-23-0" /> +<Smiles name="SMILES" value="C1CCC1" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1810" /> +<CompoundID name="Name" value="Isopropyl mercaptan" /> +<StructureFormula name="Structure" value="(CH3)2CHSH" /> +<Family name="Family" value="41" /> +<CriticalTemperature name="Critical temperature" units="K" value="517.3" /> +<CriticalPressure name="Critical pressure" units="Pa" value="4750000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.254" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.281" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="325.75" /> +<NormalMeltingPointTemperature name="Melting 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energy of formation" units="J/kmol" value="-2180000" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="324300" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="5736000" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.3684E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="0" /> + <B value="0" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="0" /> + <Tmax units="K" value="1" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="1.093001" /> + <B value="0.27762" /> + <C value="517" /> + <D value="0.29781" /> + <E value="0" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="497.2953" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="52.49398" /> + <B value="-5018.813" /> + <C value="-4.414151" /> + <D value="1.969036E-13" /> + <E value="2" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="517.0001" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="4.07186E+07" /> + <B value="0.189905" /> + <C value="0.420769" /> + <D value="-0.0231137" /> + <E value="-0.258009" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="517.0001" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-18220" /> + <B value="1882.6" /> + <C value="-19.293" /> + <D value="0.0884" /> + <E value="0" /> + <Tmin units="K" value="14.62" /> + <Tmax units="K" value="110.2699" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="-4182.09" /> + <B value="11.57821" /> + <C value="11.69322" /> + <D value="0.0000133303" /> + <E value="0.0000020152" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="350" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="68588.92" /> + <B value="-673.2911" /> + <C value="12.50044" /> + <D value="1.486465E-06" /> + <E value="-1.964897E-08" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.153422" /> + <B value="-199.5338" /> + <C value="-18.99653" /> + <D value="1144.562" /> + <E value="-4039.504" /> + <Tmin units="K" value="257" /> + <Tmax units="K" value="1542" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="16" /> + <A value="0.0000158085" /> + <B value="630.9957" /> + <C value="-8.670452" /> + <D value="-0.006493" /> + <E value="5.676279E-06" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="325.71" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="16" /> + <A value="2.562672E-06" /> + <B value="-300.3637" /> + <C value="-11.49051" /> + <D value="0.00155043" /> + <E value="-4.080467E-07" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.019346" /> + <B value="8.361977" /> + <C value="-1.76982" /> + <D value="-0.000539416" /> + <E value="-3.287583E-06" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="325.71" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="0.00018367" /> + <B value="0.9627" /> + <C value="646.01" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="325.71" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="-0.0111776" /> + <B value="26.63325" /> + <C value="-3.053494" /> + <D value="0.000331969" /> + <E value="-0.0000062853" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="517.0001" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="46207.41" /> + <B value="65.01495" /> + <C value="0.499267" /> + <D value="-0.000522701" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="487.2" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.08291" /> + <B value="2786.592" /> + <C value="-34.12406" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="168.7" /> + <Tmax units="K" value="457.97" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="10" /> + <A value="-10.66501" /> + <B value="-828.3052" /> + <C value="4.074317" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="142.61" /> + <Tmax units="K" value="323.15" /> + </LiquidViscosityRPS> +<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0360599" /> +<SpecificGravity name="Specific gravity" units="_" value="0.81887" /> +<UniquacR name="UNIQUAC r" units="_" value="3.225445" /> +<UniquacQ name="UNIQUAC q" units="_" value="2.84" /> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="3" value="1" /> + <group id="15" value="1" /> + </GCmethod> +<CAS name="CAS number" value="75-33-2" /> +<Smiles name="SMILES" value="CC(C)S" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="1231" /> +<CompoundID name="Name" value="Glycerol" /> +<StructureFormula name="Structure" value="HOCH2CH(OH)CH2OH" /> +<Family name="Family" value="49" /> +<CriticalTemperature name="Critical temperature" units="K" value="725.15" /> +<CriticalPressure name="Critical pressure" units="Pa" value="6660000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.264" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.28" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="563.15" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="291.15" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="291.33" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00952225" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="92.0938" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0732027" /> +<AcentricityFactor name="Acentric factor" units="_" value="1.544133" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="3.52E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="34540" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.4E-29" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05136" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.65E+08" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-5.828E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="-4.471E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="396000" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.831E+07" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.477E+09" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="2" /> + <A value="15.131" /> + <B value="-0.002161" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="90.15" /> + <Tmax units="K" value="291.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.933664" /> + <B value="0.246209" /> + <C value="850" /> + <D value="0.220672" /> + <E value="0" /> + <Tmin units="K" value="291.33" /> + <Tmax units="K" value="850" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="99.57469" /> + <B value="-13673.87" /> + <C value="-10.09699" /> + <D value="1.227718E-11" /> + <E value="2" /> + <Tmin units="K" value="291.33" /> + <Tmax units="K" value="850" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.1E+08" /> + <B value="1" /> + <C value="-2.5" /> + <D value="3.4" /> + <E value="-1.65" /> + <Tmin units="K" value="291.33" /> + <Tmax units="K" value="765" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="4" /> + <A value="-14764.07" /> + <B value="1034.972" /> + <C value="-4.074509" /> + <D value="0.00802715" /> + <E value="0" /> + <Tmin units="K" value="25.25" /> + <Tmax units="K" value="273.15" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="115.6361" /> + <B value="-33.33621" /> + <C value="11.80006" /> + <D value="0.00238285" /> + <E value="-0.0000010098" /> + <Tmin units="K" value="187.4" /> + <Tmax units="K" value="560.9999" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="16" /> + <A value="31366.31" /> + <B value="-311.2541" /> + <C value="12.31511" /> + <D value="0.000195602" /> + <E value="1.752076E-09" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200.15" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.151103" /> + <B value="-224.6228" /> + <C value="-138.7965" /> + <D value="-370017.6" /> + <E value="689661.3" /> + <Tmin units="K" value="425" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="10" /> + <A value="-27" /> + <B value="-10000" /> + <C value="70" /> + <Tmin units="K" value="260" /> + <Tmax units="K" value="500" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="16" /> + <A value="1.418624E-06" /> + <B value="-375.5227" /> + <C value="-11.1197" /> + <D value="0.000710923" /> + <E value="4.531819E-08" /> + <Tmin units="K" value="291.33" /> + <Tmax units="K" value="999.9998" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="0.00821317" /> + <B value="-13.47096" /> + <C value="-1.285018" /> + <D value="0.000197192" /> + <E value="1.226656E-07" /> + <Tmin units="K" value="293.15" /> + <Tmax units="K" value="550.0002" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="16" /> + <A value="-0.00880104" /> + <B value="-445.7976" /> + <C value="-2.857337" /> + <D value="0.000677005" /> + <E value="8.722756E-08" /> + <Tmin units="K" value="561" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="16" /> + <A value="0.00257537" /> + <B value="-91.44758" /> + <C value="-2.249489" /> + <D value="0.000263632" /> + <E value="-0.0000036975" /> + <Tmin units="K" value="291.33" /> + <Tmax units="K" value="453.1501" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-79.42597" /> + <B value="492.8435" /> + <C value="-0.403453" /> + <D value="0.000139591" /> + <E value="0" /> + <Tmin units="K" value="273" /> + <Tmax units="K" value="1200" /> + </RPPHeatCapacityCp> +<RelativeStaticPermittivity name="Relative static permittivity" units="_" > + <eqno value="120" /> + <A value="-18.591" /> + <B value="-10000" /> + <C value="-139.59" /> + <Tmin units="K" value="274" /> + <Tmax units="K" value="444" /> + </RelativeStaticPermittivity> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.09229" /> + <B value="4300" /> + <C value="-125" /> + <Tmin units="K" value="280" /> + <Tmax units="K" value="725.15" /> + </AntoineVaporPressure> +<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > + <eqno value="10" /> + <A value="-27" /> + <B value="-10000" /> + <C value="70" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="231.15" /> + <Tmax units="K" value="473.15" /> + </LiquidViscosityRPS> +<SpecificGravity name="Specific gravity" units="_" value="1.26078" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="1.544133" /> +<UniquacR name="UNIQUAC r" units="_" value="3.385629" /> +<UniquacQ name="UNIQUAC q" units="_" value="3.06" /> +<UnifacVLE name="UNIFAC" > + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="3" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="14" value="3" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="3" /> + </Asog> +<Umr name="UMR" > + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="15" value="3" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="2" value="2" /> + <group id="3" value="1" /> + <group id="14" value="3" /> + </ModifiedUnifac> +<CAS name="CAS number" value="56-81-5" /> +<Smiles name="SMILES" value="C(C(CO)O)O" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="73" /> +<CompoundID name="Name" value="N-eicosane" /> +<StructureFormula name="Structure" value="CH3(CH2)18CH3" /> +<Family name="Family" value="1" /> +<CriticalTemperature name="Critical temperature" units="K" value="767" /> +<CriticalPressure name="Critical pressure" units="Pa" value="1160000" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="1.19" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.213" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="616.95" /> +<NormalMeltingPointTemperature name="Melting point" units="K" value="309.58" /> +<TriplePointTemperature name="Triple point temperature" units="K" value="309.58" /> +<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00925737" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="282.547" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.360385" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.9065" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="8.364E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16000" /> +<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.2115" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.854E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.5576E+08" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.157E+08" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="934120" /> +<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7.03E+07" /> +<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.758045" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-1.239199E+10" /> +<SolidDensity name="Solid density" units="kmol/m3" > + <eqno value="100" /> + <A value="4.0147" /> + <B value="-0.0026629" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="305.15" /> + </SolidDensity> +<LiquidDensity name="Liquid density" units="kmol/m3" > + <eqno value="105" /> + <A value="0.18166" /> + <B value="0.23351" /> + <C value="768" /> + <D value="0.28571" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="768" /> + </LiquidDensity> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="101" /> + <A value="164.6909" /> + <B value="-17503.89" /> + <C value="-19.74205" /> + <D value="5.399206E-06" /> + <E value="2" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="768" /> + </VaporPressure> +<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > + <eqno value="106" /> + <A value="1.286E+08" /> + <B value="0.50351" /> + <C value="0.32986" /> + <D value="-0.42184" /> + <E value="0" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="768" /> + </HeatOfVaporization> +<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="-5403.1" /> + <B value="3223.5" /> + <C value="-13.079" /> + <D value="0.030371" /> + <E value="0" /> + <Tmin units="K" value="93.6" /> + <Tmax units="K" value="267.7" /> + </SolidHeatCapacityCp> +<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > + <eqno value="100" /> + <A value="352720" /> + <B value="807.32" /> + <C value="0.2122" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="616.93" /> + </LiquidHeatCapacityCp> +<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > + <eqno value="107" /> + <A value="324810" /> + <B value="1109000" /> + <C value="1636" /> + <D value="745000" /> + <E value="726.27" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </IdealGasHeatCapacityCp> +<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > + <eqno value="104" /> + <A value="0.79988" /> + <B value="-668.4507" /> + <C value="-770.312" /> + <D value="-904093.1" /> + <E value="1246935" /> + <Tmin units="K" value="384" /> + <Tmax units="K" value="1500" /> + </SecondVirialCoefficient> +<LiquidViscosity name="Liquid viscosity" units="Pa.s" > + <eqno value="101" /> + <A value="-10.5557" /> + <B value="1830.385" /> + <C value="-0.148602" /> + <D value="-7.471032E-06" /> + <E value="-7.49069E-06" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="616.93" /> + </LiquidViscosity> +<VaporViscosity name="Vapour viscosity" units="Pa.s" > + <eqno value="102" /> + <A value="2.9236E-07" /> + <B value="0.62458" /> + <C value="702.84" /> + <D value="0" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="1000" /> + </VaporViscosity> +<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > + <eqno value="100" /> + <A value="0.2178" /> + <B value="-0.0002233" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="616.93" /> + </LiquidThermalConductivity> +<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > + <eqno value="102" /> + <A value="-375.32" /> + <B value="1.0708" /> + <C value="-8.7836E+09" /> + <D value="0" /> + <Tmin units="K" value="616.93" /> + <Tmax units="K" value="1000" /> + </VaporThermalConductivity> +<SurfaceTension name="Surface tension" units="N/m" > + <eqno value="106" /> + <A value="0.058226" /> + <B value="1.4495" /> + <C value="0" /> + <D value="0" /> + <E value="0" /> + <Tmin units="K" value="309.58" /> + <Tmax units="K" value="768" /> + </SurfaceTension> +<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > + <eqno value="4" /> + <A value="-1502.245" /> + <B value="1850.479" /> + <C value="-1.010299" /> + <D value="0.000213775" /> + <Tmin units="K" value="200" /> + <Tmax units="K" value="1500" /> + </RPPHeatCapacityCp> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="28.5" /> + <B value="9800" /> + <C value="-10" /> + <Tmin units="K" value="273.15" /> + <Tmax units="K" value="500" /> + </AntoineVaporPressure> +<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" /> +<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.9065" /> +<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.360385" /> +<UniquacR name="UNIQUAC r" units="_" value="13.9414" /> +<UniquacQ name="UNIQUAC q" units="_" value="11.416" /> +<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" /> +<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.9065" /> +<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="16000" /> +<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.360385" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </UnifacVLE> +<UnifacLLE name="UNIFAC-LLE" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </UnifacLLE> +<Asog name="ASOG" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </Asog> +<GCmethod name="PPR78" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </GCmethod> +<Umr name="UMR" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </Umr> +<ModifiedUnifac name="Modified UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="18" /> + </ModifiedUnifac> +<CAS name="CAS number" value="112-95-8" /> +<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCC" /> +</compound> + +<compound> +<LibraryIndex name="Index" value="22908" /> +<CompoundID name="Name" value="DiButyl Carbonate" /> +<StructureFormula name="Structure" value="CH3CH2CH2CH2(OCOO)CH2CH2CH2CH3" /> +<Family name="Family" value="45" /> +<CriticalTemperature name="Critical temperature" units="K" value="577.9457" /> +<CriticalPressure name="Critical pressure" units="Pa" value="2554740" /> +<CriticalVolume name="Critical volume" units="m3/kmol" value="0.48029" /> +<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.255346" /> +<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="480.6" /> +<MolecularWeight name="Molecular weight" units="kg/kmol" value="174.2374" /> +<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16285" /> +<AcentricityFactor name="Acentric factor" units="_" value="0.380499" /> +<RadiusOfGyration name="Radius of gyration" units="m" value="4.505894E-10" /> +<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14896.02" /> +<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.112724" /> +<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.5825E+09" /> +<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-3.824176E+07" /> +<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.508667E+07" /> +<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="1355409" /> +<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.683778E+09" /> +<VaporPressure name="Vapour pressure" units="Pa" > + <eqno value="10" /> + <A value="22.02883" /> + <B value="4492.482" /> + <C value="-50.81" /> + <Tmin units="K" value="383" /> + <Tmax units="K" value="577" /> + </VaporPressure> +<AntoineVaporPressure name="Antoine" units="Pa" > + <eqno value="10" /> + <A value="21.00609" /> + <B value="3745.612" /> + <C value="-83.77373" /> + <Tmin units="K" value="383" /> + <Tmax units="K" value="577.9457" /> + </AntoineVaporPressure> +<FullerVolume name="Fuller et al. diffusion volume" units="_" value="203.01" /> +<Charge name="Charge" units="_" value="0" /> +<UnifacVLE name="UNIFAC" > + <group id="1" value="2" /> + <group id="2" value="6" /> + <group id="120" value="1" /> + </UnifacVLE> +<CAS name="CAS number" value="542-52-9" /> +<Smiles name="SMILES" value="CCCCOC(=O)OCCCC" /> +</compound> + +</compounds> |