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-rw-r--r--Simulator/Databases/Databases.py432
-rw-r--r--Simulator/Databases/chemsep1.xml94686
2 files changed, 0 insertions, 95118 deletions
diff --git a/Simulator/Databases/Databases.py b/Simulator/Databases/Databases.py
deleted file mode 100644
index d6e0b46..0000000
--- a/Simulator/Databases/Databases.py
+++ /dev/null
@@ -1,432 +0,0 @@
-# -*- coding: utf-8 -*-
-"""
-Created on Wed Dec 25 17:41:56 2019
-
-@author: Eshika Mahajan
-"""
-
-import xml.dom.minidom
-DOMTree = xml.dom.minidom.parse("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/Simulator/Databases/chemsep1.xml b/Simulator/Databases/chemsep1.xml
deleted file mode 100644
index 547e246..0000000
--- a/Simulator/Databases/chemsep1.xml
+++ /dev/null
@@ -1,94686 +0,0 @@
-<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" >
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- <A value="0.043047" />
- <B value="-17.122" />
- <C value="0.11732" />
- <D value="-0.34143" />
- <E value="0.30384" />
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- <Tmax units="K" value="248.15" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <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" >
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- <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" />
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- <B value="-16.311" />
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- <D value="-0.0076197" />
- <E value="0.0000025018" />
- <Tmin units="K" value="75" />
- <Tmax units="K" value="125" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <Tmax units="K" value="2000" />
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- <C value="0.012307" />
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- <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>
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-<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" >
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- <Tmin units="K" value="83.78" />
- <Tmax units="K" value="150.86" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <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" >
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- <A value="-99.903" />
- <B value="1347.5" />
- <C value="17.615" />
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- <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" >
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- <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" >
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- <A value="20786" />
- <B value="0" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="50" />
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- </RPPHeatCapacityCp>
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- <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>
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-<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" >
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- <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" />
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- <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" />
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- <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" />
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- <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" >
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- <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" >
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- <A value="-5.9813" />
- <B value="410.55" />
- <C value="-0.30036" />
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- <E value="2" />
- <Tmin units="K" value="265.85" />
- <Tmax units="K" value="350" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <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" />
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- <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" >
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- <Tmin units="K" value="300" />
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- <Tmin units="K" value="100" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
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- <Tmin units="K" value="100" />
- <Tmax units="K" value="1500" />
- </RelativeStaticPermittivity>
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- <C value="1.886" />
- <Tmin units="K" value="351.95" />
- <Tmax units="K" value="517.14" />
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-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <B value="-0.015793" />
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- <Tmin units="K" value="265.85" />
- <Tmax units="K" value="350" />
- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="4.29916E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="421.071" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3494000" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmax units="K" value="304.21" />
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- <Tmax units="K" value="290" />
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- <Tmax units="K" value="2000" />
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- <Tmax units="K" value="300" />
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- <Tmax units="K" value="304.21" />
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-<EnergyLJ name="Lennard Jones energy" units="K" value="187.9268" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0372744" />
-<GCmethod name="PPR78" >
- <group id="12" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
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-<Smiles name="SMILES" value="O=C=O" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Carbon disulfide" />
-<StructureFormula name="Structure" value="SCS" />
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-<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" >
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- <Tmin units="K" value="161.11" />
- <Tmax units="K" value="552" />
- </HeatOfVaporization>
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- <Tmin units="K" value="161.11" />
- <Tmax units="K" value="552" />
- </LiquidHeatCapacityCp>
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- <C value="-0.072299" />
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- <Tmin units="K" value="161.58" />
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- <Tmax units="K" value="800" />
- </VaporViscosity>
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- <Tmax units="K" value="319.37" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="4.768909E-10" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.26931" />
-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.107865" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0606387" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacVLE>
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
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- </ModifiedUnifac>
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <E value="0.317951" />
- <Tmin units="K" value="145.37" />
- <Tmax units="K" value="438.7" />
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- <C value="-28.32" />
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- <Tmin units="K" value="12.61" />
- <Tmax units="K" value="139.51" />
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- <Tmin units="K" value="139.95" />
- <Tmax units="K" value="280" />
- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="100" />
- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="2000" />
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- <B value="22474" />
- <C value="129.1" />
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- <E value="2" />
- <Tmin units="K" value="224.53" />
- <Tmax units="K" value="280.71" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <D value="-0.0007952" />
- <E value="-0.0000018088" />
- <Tmin units="K" value="145.37" />
- <Tmax units="K" value="312.11" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="250" />
- <Tmax units="K" value="800" />
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- <B value="28.561" />
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- <E value="-0.0000072142" />
- <Tmin units="K" value="145.37" />
- <Tmax units="K" value="438.7" />
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- <C value="-0.13621" />
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <C value="-14.1" />
- <Tmin units="K" value="254.15" />
- <Tmax units="K" value="424.15" />
- </RelativeStaticPermittivity>
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- <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>
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- <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" >
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- <Tmin units="K" value="86.48" />
- <Tmax units="K" value="216.2" />
- </SolidDensity>
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- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="604" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="174.9617" />
- <B value="-10592.68" />
- <C value="-23.45621" />
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- <E value="2" />
- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="604" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <D value="23.04844" />
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- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="604" />
- </HeatOfVaporization>
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- <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" />
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- <E value="6.1156E-07" />
- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="1200.15" />
- </IdealGasHeatCapacityCp>
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- <A value="0.25973" />
- <B value="-344.77" />
- <C value="-15.647" />
- <D value="-53770" />
- <E value="128480" />
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- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
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- <C value="-0.00010079" />
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- <E value="2" />
- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="391.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="0.0000001265" />
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- <C value="98.46" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <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" />
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- <B value="0.5929" />
- <C value="623.5" />
- <D value="0.0039481" />
- <Tmin units="K" value="391.15" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmax units="K" value="604" />
- </SurfaceTension>
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- <C value="-0.225" />
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- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="1200.15" />
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- <B value="2694.7" />
- <C value="-85.515" />
- <Tmin units="K" value="379.48" />
- <Tmax units="K" value="542.77" />
- </AntoineVaporPressure>
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- <B value="-0.06534" />
- <C value="0.000072292" />
- <Tmin units="K" value="216.2" />
- <Tmax units="K" value="391.15" />
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-<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" />
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-<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>
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-<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" >
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- <Tmax units="K" value="158.97" />
- </SolidDensity>
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- <Tmax units="K" value="324.44" />
- </LiquidDensity>
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- <Tmax units="K" value="324.65" />
- </VaporPressure>
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- <E value="2.2266" />
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- <Tmax units="K" value="324.65" />
- </HeatOfVaporization>
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- <E value="-0.000091003" />
- <Tmin units="K" value="100" />
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- </SolidHeatCapacityCp>
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- </RelativeStaticPermittivity>
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- <B value="1925.3" />
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- <Tmax units="K" value="290.95" />
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- <Tmax units="K" value="318.15" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="3.36E-10" />
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-<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" >
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- </Umr>
-<CAS name="CAS number" value="7647-01-0" />
-<Smiles name="SMILES" value="Cl" />
-</compound>
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-<compound>
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="169.02" />
- <Tmax units="K" value="417.15" />
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- <E value="-0.2926" />
- <Tmin units="K" value="172.12" />
- <Tmax units="K" value="416.75" />
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- <eqno value="100" />
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- <Tmax units="K" value="164.99" />
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- <Tmin units="K" value="172.12" />
- <Tmax units="K" value="239.12" />
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- <eqno value="16" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="2000" />
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- <Tmin units="K" value="172.12" />
- <Tmax units="K" value="333.72" />
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- <Tmin units="K" value="200" />
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- </VaporViscosity>
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- <Tmin units="K" value="170" />
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- <Tmin units="K" value="200" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="333.72" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="4.380459E-10" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0455063" />
-<Umr name="UMR" >
- <group id="207" value="1" />
- </Umr>
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-<Smiles name="SMILES" value="ClCl" />
-</compound>
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-<CompoundID name="Name" value="Hydrogen iodide" />
-<StructureFormula name="Structure" value="HI" />
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="206481" />
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-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.55826" />
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- <Tmax units="K" value="423.85" />
- </VaporPressure>
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- <Tmin units="K" value="222.38" />
- <Tmax units="K" value="416.26" />
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-<Umr name="UMR" >
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0285681" />
-<AcentricityFactor name="Acentric factor" units="_" value="-0.215993" />
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-<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" />
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- <Tmax units="K" value="32.62" />
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- <Tmax units="K" value="23.45" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="33" />
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- <eqno value="102" />
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- <Tmin units="K" value="10" />
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- <A value="-0.003232" />
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- <Tmin units="K" value="13.95" />
- <Tmax units="K" value="32.18" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.031" />
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
- <group id="205" value="1" />
- </Umr>
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-<Smiles name="SMILES" value="[H][H]" />
-</compound>
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-<compound>
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="74.55502" />
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- </VaporPressure>
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- <A value="5.964E+07" />
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- <D value="0.67764" />
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- <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" />
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- <eqno value="16" />
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- <Tmax units="K" value="533.15" />
- </LiquidHeatCapacityCp>
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- <E value="-6.467085E-07" />
- <Tmin units="K" value="50" />
- <Tmax units="K" value="1600" />
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- <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" />
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- <Tmin units="K" value="273.1" />
- <Tmax units="K" value="647.13" />
- </LiquidViscosity>
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- <A value="7.002327E-08" />
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- <C value="195.6338" />
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- <Tmin units="K" value="273.16" />
- <Tmax units="K" value="1073.15" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmin units="K" value="273.1" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="265.1" />
- <Tmax units="K" value="647.1" />
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- <Tmin units="K" value="238" />
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-<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" />
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-<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.54619" />
-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.328" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0180674" />
-<UnifacVLE name="UNIFAC" >
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-<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" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="O" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Hydrogen sulfide" />
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-<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" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.18E+08" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="373.4" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <Tmax units="K" value="573.15" />
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- <Tmax units="K" value="292.42" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="363.75" />
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- <A value="31940" />
- <B value="1.436" />
- <C value="0.02432" />
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- <A value="21.576" />
- <B value="2013.6" />
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- <Tmax units="K" value="334.4" />
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-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<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" >
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- </Umr>
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-<Smiles name="SMILES" value="S " />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1911" />
-<CompoundID name="Name" value="Ammonia" />
-<StructureFormula name="Structure" value="NH3" />
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-<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" />
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-<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" >
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- <Tmin units="K" value="195.41" />
- <Tmax units="K" value="403.15" />
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- <A value="-5983.8" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0249801" />
-<Umr name="UMR" >
- <group id="223" value="1" />
- </Umr>
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-<Smiles name="SMILES" value="N" />
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-<compound>
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-<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" />
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-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.01033" />
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-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="24.56" />
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- <Tmin units="K" value="100" />
- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="25.09" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.20168" />
-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0167622" />
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-<UniquacQ name="UNIQUAC q" units="_" value="0.776" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0167622" />
-<Umr name="UMR" >
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="1500" />
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- <B value="-186.43" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.52364" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacQ name="UNIQUAC q" units="_" value="1.564" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.041734" />
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-<Smiles name="SMILES" value="ON(=O)=O" />
-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<GCmethod name="PPR78" >
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-<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" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0158" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" />
-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="7255000" />
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-<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" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5043000" />
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-<NormalMeltingPointTemperature name="Melting point" units="K" value="54.361" />
-<TriplePointTemperature name="Triple point temperature" units="K" value="54.361" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.13768" />
-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0280225" />
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- </GCmethod>
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="1674.39" />
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-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0438228" />
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- </GCmethod>
-<Umr name="UMR" >
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-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="SO3" />
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="31130" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="1.422E+08" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="351.6001" />
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- <Tmin units="K" value="234.15" />
- <Tmax units="K" value="490.85" />
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- <Tmin units="K" value="289.94" />
- <Tmax units="K" value="490.85" />
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-<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" />
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- <eqno value="16" />
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- <Tmax units="K" value="312.65" />
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- <eqno value="16" />
- <A value="32986" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1500" />
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- <C value="-11.216" />
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- <Tmax units="K" value="1785.4" />
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- <E value="2" />
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- <Tmax units="K" value="329.14" />
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- <C value="135.63" />
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- <Tmax units="K" value="694.19" />
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- <Tmin units="K" value="282.51" />
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- <Tmin units="K" value="317.9" />
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- <Tmax units="K" value="490.85" />
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- <Tmax units="K" value="437.98" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0420954" />
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-<Smiles name="SMILES" value="O=S(=O)=O" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CHCl3" />
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-<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" />
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-<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" />
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-<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" />
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- </VaporViscosity>
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-<CriticalPressure name="Critical pressure" units="Pa" value="5390000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.197" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.915" />
-<Charge name="Charge" units="_" value="0" />
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-<Asog name="ASOG" >
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<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" />
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-<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" />
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-<Charge name="Charge" units="_" value="0" />
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-<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.062667" />
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-<Smiles name="SMILES" value="CI" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4599000" />
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- <Tmax units="K" value="190" />
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- </GCmethod>
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- </Umr>
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-</compound>
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-<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" />
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-<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" />
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-<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" />
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-<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" />
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- <Tmin units="K" value="175.47" />
- <Tmax units="K" value="513.15" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="337.85" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.5589" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0407027" />
-<UnifacVLE name="UNIFAC" >
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-<UnifacLLE name="UNIFAC-LLE" >
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- <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>
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-<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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="179.69" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="176.712" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.04734" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21270" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="4910000" />
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-<NormalMeltingPointTemperature name="Melting point" units="K" value="188.4" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-9620000" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.46" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0901371" />
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-<UniquacQ name="UNIQUAC q" units="_" value="2.86" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0901371" />
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-<Umr name="UMR" >
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- <group id="49" value="1" />
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-<Smiles name="SMILES" value="C([Cl])=C([Cl])[Cl]" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CHCl2COCl" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4610000" />
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="380.45" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="27.15" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="515.15" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="380.45" />
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-<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>
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-<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" >
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- <Tmin units="K" value="216" />
- <Tmax units="K" value="565" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="216" />
- <Tmax units="K" value="565" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="216" />
- <Tmax units="K" value="565" />
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- <D value="0.014383" />
- <E value="-0.000012896" />
- <Tmin units="K" value="282.5" />
- <Tmax units="K" value="422.5" />
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- <Tmin units="K" value="216" />
- <Tmax units="K" value="1200" />
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- <Tmin units="K" value="282.5" />
- <Tmax units="K" value="2000" />
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- <A value="-15.452" />
- <B value="1500.4" />
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- <Tmin units="K" value="225" />
- <Tmax units="K" value="370.85" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="216" />
- <Tmax units="K" value="370.85" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <B value="0.73494" />
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- <Tmin units="K" value="370.85" />
- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="216" />
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- <Tmin units="K" value="216" />
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- <Tmax units="K" value="495.2" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.332283" />
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-<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>
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-<compound>
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-<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" />
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-<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" >
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- <Tmax units="K" value="308.7" />
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- <Tmax units="K" value="0" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.417053" />
-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0421382" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0421382" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacLLE>
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- </Asog>
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- </GCmethod>
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- </Umr>
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-<Smiles name="SMILES" value="C#C" />
-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<EnergyLJ name="Lennard Jones energy" units="K" value="268.4541" />
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-<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" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0788193" />
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-<Smiles name="SMILES" value="[Cl]C([Cl])C(=O)" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Vinyl chloride" />
-<StructureFormula name="Structure" value="CH2CHCl" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="432" />
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- <Tmax units="K" value="415.55" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <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" />
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- <Tmax units="K" value="1500" />
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- </SecondVirialCoefficient>
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- <Tmin units="K" value="130" />
- <Tmax units="K" value="400" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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- </RPPHeatCapacityCp>
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- <Tmax units="K" value="388.71" />
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- <Tmin units="K" value="130" />
- <Tmax units="K" value="400" />
- </LiquidViscosityRPS>
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-<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" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="1.492" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0646597" />
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- </UnifacVLE>
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- </Asog>
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- </Umr>
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="C=C[Cl]" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH3COCl" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5740000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.196" />
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-<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" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.104" />
-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0712327" />
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-</compound>
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-<compound>
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0929898" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.259135" />
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-<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" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="236.5" />
- <Tmax units="K" value="602" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <D value="-0.43554" />
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- <Tmin units="K" value="117.15" />
- <Tmax units="K" value="222.15" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- </SecondVirialCoefficient>
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- <Tmin units="K" value="236.5" />
- <Tmax units="K" value="387" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="482" />
- </LiquidThermalConductivity>
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- <Tmax units="K" value="602" />
- </SurfaceTension>
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- </RPPHeatCapacityCp>
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- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
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- </AntoineVaporPressure>
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- <Tmax units="K" value="387" />
- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.389493E-10" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0929898" />
-<UnifacVLE name="UNIFAC" >
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- <group id="49" value="1" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <group id="35" value="1" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="35" value="1" />
- <group id="37" value="1" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.337886" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24050" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="545.5" />
- </HeatOfVaporization>
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- </SolidHeatCapacityCp>
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- </GCmethod>
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- </Umr>
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-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH2CH2" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5041000" />
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-<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" />
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-<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" />
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- <Tmin units="K" value="104" />
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- <Tmax units="K" value="259.95" />
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-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.0882" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.061" />
-<UnifacVLE name="UNIFAC" >
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-<UnifacLLE name="UNIFAC-LLE" >
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- </UnifacLLE>
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- </Asog>
-<GCmethod name="PPR78" >
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-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="2" value="2" />
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-<Smiles name="SMILES" value="C=C" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="1,1-dichloroethane" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.08473" />
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- <Tmin units="K" value="176.19" />
- <Tmax units="K" value="504.75" />
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-<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" >
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- <Tmax units="K" value="468.93" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmax units="K" value="468.93" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
- <eqno value="100" />
- <A value="-20332" />
- <B value="1447.4" />
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- <eqno value="16" />
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-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <A value="31884.09" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="160.65" />
- <Tmax units="K" value="469.15" />
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- <Tmin units="K" value="160.65" />
- <Tmax units="K" value="1223.15" />
- </VaporViscosity>
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- <eqno value="16" />
- <A value="-0.2748" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.88208" />
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- </Asog>
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-<Smiles name="SMILES" value="C1OC1" />
-</compound>
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19060" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="5.8E-30" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.328E+08" />
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-<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" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="6000000" />
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-<Umr name="UMR" >
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-<Smiles name="SMILES" value="COC(=O)" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH3CH2Cl" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5300000" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.194" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17250" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4451800" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.902494" />
-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0708426" />
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- <Tmin units="K" value="15.53" />
- <Tmax units="K" value="78.55" />
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- <Tmax units="K" value="1000" />
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- <group id="1" value="2" />
- </Asog>
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- </GCmethod>
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- </Umr>
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-<Smiles name="SMILES" value="CC" />
-</compound>
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-<compound>
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="159.05" />
- <Tmax units="K" value="515.65" />
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- <A value="-12797" />
- <B value="1133.1" />
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- </VaporViscosity>
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- <Tmin units="K" value="159.05" />
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- <Tmin units="K" value="288" />
- <Tmax units="K" value="510" />
- </RelativeStaticPermittivity>
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- <B value="3337.3" />
- <C value="-60.406" />
- <Tmin units="K" value="308.5" />
- <Tmax units="K" value="458.7" />
- </AntoineVaporPressure>
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- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0586177" />
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- <group id="2" value="1" />
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- </UnifacVLE>
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- <group id="2" value="1" />
- <group id="14" value="1" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="1" />
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- </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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="131.65" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="3.04959" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.06907" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.191" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15120" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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-<Smiles name="SMILES" value="COC" />
-</compound>
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-<compound>
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="470.45" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="260.15" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0559089" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0559089" />
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- <group id="14" value="2" />
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-</compound>
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="5490000" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.75E+08" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4975000" />
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-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="CCS" />
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="5630000" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4480000" />
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-</compound>
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-<compound>
-<LibraryIndex name="Index" value="402" />
-<CompoundID name="Name" value="Methylacetylene" />
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-<CriticalTemperature name="Critical temperature" units="K" value="402.4" />
-<CriticalPressure name="Critical pressure" units="Pa" value="5630000" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="170.45" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="414.934" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.214" />
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.122" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="243900" />
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-<CriticalTemperature name="Critical temperature" units="K" value="364.85" />
-<CriticalPressure name="Critical pressure" units="Pa" value="4600000" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.520955" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.1455" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4700000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.209" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.84E+08" />
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-</compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4740000" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04274" />
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-</compound>
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- <C value="4.0696" />
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- <E value="-0.000013063" />
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- <Tmax units="K" value="466.44" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="425.15" />
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- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="250" />
- <Tmax units="K" value="425.15" />
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- <Tmin units="K" value="425.15" />
- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="649.6" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0773743" />
-<UnifacVLE name="UNIFAC" >
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CN(C)C=O" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH3CH2CH3" />
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-<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" />
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- <Tmax units="K" value="369.85" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <B value="-3396.946" />
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- <Tmax units="K" value="371.25" />
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- <E value="-0.65316" />
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- <Tmax units="K" value="369.85" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="84" />
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- <A value="87486" />
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- <D value="0.000653764" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <E value="-13.005" />
- <Tmin units="K" value="122" />
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- <Tmax units="K" value="363.15" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <E value="0.000000256" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="424.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <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" >
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- <Tmin units="K" value="85.47" />
- <Tmax units="K" value="363.15" />
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-<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" />
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- <Tmin units="K" value="74.11" />
- <Tmax units="K" value="185.28" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="508.3" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="77.70856" />
- <B value="-7630.115" />
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- <E value="2" />
- <Tmin units="K" value="185.28" />
- <Tmax units="K" value="508.3" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="1.100995E+08" />
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- <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" >
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- <A value="-5999" />
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- <Tmax units="K" value="185.26" />
- </SolidHeatCapacityCp>
-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="480" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
- <eqno value="16" />
- <A value="52738" />
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- <E value="-4.5945E-08" />
- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.085006" />
- <B value="-95.666" />
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- <E value="-29704" />
- <Tmin units="K" value="279" />
- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-7.4407" />
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- <E value="2" />
- <Tmin units="K" value="187.35" />
- <Tmax units="K" value="355.41" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="278.59" />
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- <A value="27720" />
- <B value="156.75" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
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-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
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- <Tmax units="K" value="445" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <A value="22.151" />
- <B value="2836.6" />
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- <Tmin units="K" value="305.37" />
- <Tmax units="K" value="457.3" />
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- <B value="-0.10641" />
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- <Tmax units="K" value="355.41" />
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-<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" />
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- </Asog>
-<Umr name="UMR" >
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- <group id="3" value="1" />
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- </Umr>
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- <group id="3" value="1" />
- <group id="14" value="1" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CC(O)C" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="1-propanol" />
-<StructureFormula name="Structure" value="CH3(CH2)2OH" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="141.3971" />
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- <Tmin units="K" value="146.95" />
- <Tmax units="K" value="536.85" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
- <eqno value="100" />
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- <eqno value="16" />
- <A value="100520" />
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- <C value="4.7194" />
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- <eqno value="16" />
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- <eqno value="104" />
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- <Tmin units="K" value="295.19" />
- <Tmax units="K" value="1500" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-98.08798" />
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- <Tmin units="K" value="146.95" />
- <Tmax units="K" value="370.35" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="7.9322E-07" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
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- <eqno value="16" />
- <A value="0.076645" />
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- <B value="0.64532" />
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- <Tmin units="K" value="283.15" />
- <Tmax units="K" value="370.35" />
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- </RPPHeatCapacityCp>
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- <Tmin units="K" value="243" />
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- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <A value="22.11" />
- <B value="2968.4" />
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- <Tmin units="K" value="323.15" />
- <Tmax units="K" value="482.63" />
- </AntoineVaporPressure>
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- <eqno value="13" />
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-<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" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.623" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0749393" />
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- </Asog>
-<Umr name="UMR" >
- <group id="1" value="1" />
- <group id="2" value="2" />
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- </Umr>
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- <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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </HeatOfVaporization>
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- <Tmin units="K" value="200" />
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- <E value="2" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="308.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmin units="K" value="156.08" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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-<Charge name="Charge" units="_" value="0" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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-<Smiles name="SMILES" value="CN(C)C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="418" />
-<CompoundID name="Name" value="Vinylacetylene" />
-<StructureFormula name="Structure" value="CH2CHCCH" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4860000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="278.25" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0769826" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.106852" />
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-<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" >
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- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="173.15" />
- <Tmax units="K" value="364" />
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- <Tmax units="K" value="278.25" />
- </LiquidThermalConductivity>
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="72.84" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="2.94" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0740148" />
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- <group id="66" value="1" />
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-<Umr name="UMR" >
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- </Umr>
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- <group id="65" value="1" />
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-<Smiles name="SMILES" value="C=CC#C" />
-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="278400" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3880000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.223" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0844058" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.04344" />
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-<Charge name="Charge" units="_" value="0" />
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- </Asog>
-<Umr name="UMR" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="4600000" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15950" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6029270" />
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-<CAS name="CAS number" value="107-00-6" />
-<Smiles name="SMILES" value="CCC#C" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="1,2-butadiene" />
-<StructureFormula name="Structure" value="CH2CCHCH3" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.165877" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<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" />
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-</compound>
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-<CompoundID name="Name" value="1,3-butadiene" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4320000" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="69.1989" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="5.88E+08" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="278890" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <A value="-6476.2" />
- <B value="813.54" />
- <C value="1.359" />
- <D value="-0.057544" />
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- <Tmin units="K" value="15" />
- <Tmax units="K" value="164.24" />
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- <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" >
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- <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" >
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- <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" >
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <C value="0.68619" />
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- <E value="4.4241E-07" />
- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <C value="-30.643" />
- <Tmin units="K" value="255.37" />
- <Tmax units="K" value="381" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="400" />
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-<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" />
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-<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" />
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-<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>
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-<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" >
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- <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" />
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- <B value="0.27085" />
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- <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" />
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- <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" />
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-<Smiles name="SMILES" value="C/C=C\C" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH3CHCHCH3" />
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-<CriticalTemperature name="Critical temperature" units="K" value="428.6" />
-<CriticalPressure name="Critical pressure" units="Pa" value="4100000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.276" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="-16.05639" />
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- <Tmax units="K" value="333.15" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0893483" />
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-<Smiles name="SMILES" value="C/C=C/C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="207" />
-<CompoundID name="Name" value="Isobutene" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4000000" />
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-<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" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="417.9" />
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4210000" />
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-</compound>
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.225" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18970" />
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="5.732815E-10" />
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-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="C1COCC1" />
-</compound>
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20540" />
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-<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" >
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- <Tmin units="K" value="284.95" />
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- <Tmin units="K" value="274.17" />
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- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="70" />
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- </SolidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
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- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- </RPPHeatCapacityCp>
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.72" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20180" />
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-<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" />
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-<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" />
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-</compound>
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-<StructureFormula name="Structure" value="CH3COOC2H5" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3830000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.286" />
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-<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" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
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-<CAS name="CAS number" value="554-12-1" />
-<Smiles name="SMILES" value="CCC(=O)OC" />
-</compound>
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-<CompoundID name="Name" value="N-propyl formate" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.09794" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18470" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.32E+07" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.0E+08" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="711.15" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="682.4" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <A value="4.6" />
- <B value="-10000" />
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- <Tmin units="K" value="303" />
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- </RelativeStaticPermittivity>
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- <Tmax units="K" value="765.77" />
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- <B value="-0.032316" />
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- <Tmin units="K" value="300.55" />
- <Tmax units="K" value="682.4" />
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-<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>
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-<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>
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- <B value="0.2328" />
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- <Tmin units="K" value="253.15" />
- <Tmax units="K" value="636.69" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <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" >
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- <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" >
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- <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" />
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- <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" />
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- <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" >
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- <B value="0.72055" />
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- <Tmin units="K" value="439.25" />
- <Tmax units="K" value="1000" />
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- <B value="475.24" />
- <C value="-0.26167" />
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- <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" >
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- <Tmax units="K" value="439.25" />
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-<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" />
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-<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" >
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- </SolidDensity>
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- <Tmax units="K" value="425.16" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
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- <Tmax units="K" value="425.16" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmax units="K" value="425.16" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- </SolidHeatCapacityCp>
-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="1500" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <group id="2" value="2" />
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-<Smiles name="SMILES" value="CCCC" />
-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<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" />
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-<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" />
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- <Tmax units="K" value="408" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1000" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.1825" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1055" />
-<UnifacVLE name="UNIFAC" >
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="3" value="1" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CC(C)C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1105" />
-<CompoundID name="Name" value="1-butanol" />
-<StructureFormula name="Structure" value="CH3(CH2)3OH" />
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="361480" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </HeatOfVaporization>
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="190" />
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- <Tmax units="K" value="1000" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="712.94" />
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- <eqno value="100" />
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- <eqno value="120" />
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- <Tmax units="K" value="563" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <B value="2804" />
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- <Tmax units="K" value="503.24" />
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-<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" />
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-<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" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.09197" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCO" />
-</compound>
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-<compound>
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="174.0368" />
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- <Tmax units="K" value="547.8" />
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- <Tmin units="K" value="165.15" />
- <Tmax units="K" value="527.66" />
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- <A value="-10092" />
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- <A value="114500" />
- <B value="844.65" />
- <C value="-3.6753" />
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- <eqno value="16" />
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- <Tmax units="K" value="1200" />
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- <A value="0.1509" />
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- <Tmin units="K" value="301.25" />
- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-107.9662" />
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- <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" />
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- <Tmin units="K" value="165.15" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="165.15" />
- <Tmax units="K" value="488.71" />
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- <Tmin units="K" value="283.15" />
- <Tmax units="K" value="380.81" />
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- </RPPHeatCapacityCp>
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- <B value="-8850" />
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- <Tmin units="K" value="279.15" />
- <Tmax units="K" value="449.15" />
- </RelativeStaticPermittivity>
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- <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" />
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- <Tmin units="K" value="210.93" />
- <Tmax units="K" value="544.26" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="2" value="1" />
- <group id="3" value="1" />
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- </Umr>
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- <group id="14" value="1" />
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-<Smiles name="SMILES" value="OCC(C)C" />
-</compound>
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-<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" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="145.55" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
- <eqno value="106" />
- <A value="9.123771E+07" />
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- <Tmin units="K" value="158.45" />
- <Tmax units="K" value="516.32" />
- </HeatOfVaporization>
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- <A value="-10538" />
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- <Tmax units="K" value="184.73" />
- </SolidHeatCapacityCp>
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- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="288.15" />
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- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="281.21" />
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- <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" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0921178" />
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- <group id="2" value="1" />
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- <group id="15" value="1" />
- </Umr>
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- <group id="14" value="1" />
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-<CAS name="CAS number" value="78-92-2" />
-<Smiles name="SMILES" value="CCC(O)C" />
-</compound>
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-<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" />
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- <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" />
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- <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" />
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- <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>
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- <eqno value="16" />
- <A value="-158220" />
- <B value="-166.8" />
- <C value="13.168" />
- <D value="0.0013959" />
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <D value="17989" />
- <Tmin units="K" value="278.59" />
- <Tmax units="K" value="766.87" />
- </VaporThermalConductivity>
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- <Tmin units="K" value="288.15" />
- <Tmax units="K" value="355.57" />
- </SurfaceTension>
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- <A value="21709" />
- <B value="299.75" />
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- <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" >
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- <group id="4" value="1" />
- <group id="15" value="1" />
- </UnifacVLE>
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- <group id="1" value="3" />
- <group id="4" value="1" />
- <group id="14" value="1" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- </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" />
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- <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" />
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- <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" />
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- <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" />
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- <C value="12.61" />
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- <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" />
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- <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" >
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- <A value="0.0000019481" />
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- <C value="495.46" />
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- <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" />
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- <Tmin units="K" value="156.85" />
- <Tmax units="K" value="433.15" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="200" />
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- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <Tmin units="K" value="156.85" />
- <Tmax units="K" value="466.7" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <E value="-5.8035E-08" />
- <Tmin units="K" value="100" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
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- <Tmax units="K" value="444.15" />
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <Tmax units="K" value="417.78" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="5.49E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="362" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="3.02" />
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-<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" >
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- <group id="2" value="1" />
- <group id="26" value="1" />
- </UnifacVLE>
-<Asog name="ASOG" >
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- <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>
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- <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>
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-<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" />
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- </SolidDensity>
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- <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" >
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- <A value="46.26595" />
- <B value="-10205.15" />
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- <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" >
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- <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" >
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- <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" />
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- <eqno value="16" />
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- <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" />
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- <A value="0.0058126" />
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- <Tmin units="K" value="372.3" />
- <Tmax units="K" value="1564" />
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- <eqno value="101" />
- <A value="-374.29" />
- <B value="18192" />
- <C value="55.132" />
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- <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>
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- <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" >
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- <B value="1.0276" />
- <C value="7.9617E+09" />
- <D value="-7.5258E+11" />
- <Tmin units="K" value="456.48" />
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- </VaporThermalConductivity>
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- <Tmin units="K" value="293.15" />
- <Tmax units="K" value="518.15" />
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- <A value="-8099.9" />
- <B value="599.05" />
- <C value="-0.41929" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <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" >
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- <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" >
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- <B value="-0.057143" />
- <C value="0.000042368" />
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- <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" />
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- <group id="15" value="2" />
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- </UnifacVLE>
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- <group id="14" value="2" />
- <group id="28" value="1" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <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" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- <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" />
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- <D value="4.185124E-06" />
- <E value="2" />
- <Tmin units="K" value="223.35" />
- <Tmax units="K" value="496.65" />
- </VaporPressure>
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- <A value="3.911798E+07" />
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- <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" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="223.35" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="368.3" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <E value="6.6572E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <A value="0.16812" />
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- <C value="-22.248" />
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- <Tmin units="K" value="248.3" />
- <Tmax units="K" value="1986.4" />
- </SecondVirialCoefficient>
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- <E value="2" />
- <Tmin units="K" value="223.35" />
- <Tmax units="K" value="329.1" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="453.15" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="298" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
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- <Tmax units="K" value="443.15" />
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-<compound>
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-<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" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="7.57304E+07" />
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-<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" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4508000" />
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-<Charge name="Charge" units="_" value="0" />
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-<compound>
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-<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" />
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-<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" />
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-<Smiles name="SMILES" value="C=C(C)CC" />
-</compound>
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<SpecificGravity name="Specific gravity" units="_" value="0.63127" />
-<Charge name="Charge" units="_" value="0" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.01937" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.05E+08" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="338600" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7597700" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.1088E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="470" />
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- <Tmax units="K" value="470" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106707" />
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- </Asog>
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="8" value="1" />
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-<Smiles name="SMILES" value="CC(C)=CC" />
-</compound>
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-<compound>
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-<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" >
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- <Tmin units="K" value="108.02" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="39.52954" />
- <B value="-3893.399" />
- <C value="-2.686504" />
- <D value="1.952359E-06" />
- <E value="2" />
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- <Tmax units="K" value="465.1" />
- </VaporPressure>
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- <A value="3.077277E+07" />
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- <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" />
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- <Tmax units="K" value="108.02" />
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- </LiquidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
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- <A value="0.20469" />
- <B value="-223.9" />
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- <E value="7778.7" />
- <Tmin units="K" value="228" />
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- <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" />
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- <Tmin units="K" value="108.02" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
- <A value="-0.010825" />
- <B value="-30.065" />
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- <eqno value="102" />
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- <B value="1.549" />
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- <B value="7.0878" />
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- <Tmin units="K" value="108.02" />
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- <A value="42229" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <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" />
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- <B value="2629.6" />
- <C value="-27.471" />
- <Tmin units="K" value="283.15" />
- <Tmax units="K" value="413.6" />
- </AntoineVaporPressure>
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- <B value="-0.057696" />
- <C value="0.000095563" />
- <Tmin units="K" value="108.02" />
- <Tmax units="K" value="303.22" />
- </LiquidViscosityRPS>
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-<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" >
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- <group id="2" value="2" />
- <group id="5" value="1" />
- </UnifacVLE>
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-<Asog name="ASOG" >
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- </Asog>
-<Umr name="UMR" >
- <group id="1" value="1" />
- <group id="2" value="2" />
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- </Umr>
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- <group id="2" value="2" />
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- </ModifiedUnifac>
-<CAS name="CAS number" value="109-67-1" />
-<Smiles name="SMILES" value="C=CCCC" />
-</compound>
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-<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" >
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- <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" >
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- <Tmin units="K" value="121.75" />
- <Tmax units="K" value="475" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <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" >
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- <A value="3.808893E+07" />
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- <Tmax units="K" value="475" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="121.78" />
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- <Tmax units="K" value="310.08" />
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- <eqno value="16" />
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- <Tmax units="K" value="1904" />
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- <C value="-0.11124" />
- <D value="1.3682E-07" />
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- <Tmin units="K" value="121.75" />
- <Tmax units="K" value="310.08" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
- <eqno value="102" />
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- <Tmin units="K" value="121.75" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmax units="K" value="310.08" />
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-<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>
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- <A value="-0.010506" />
- <B value="20.208" />
- <C value="-3.0727" />
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- <Tmin units="K" value="121.75" />
- <Tmax units="K" value="475" />
- </SurfaceTension>
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- <D value="-0.00032867" />
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- <Tmin units="K" value="298" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <eqno value="10" />
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- <B value="2544.1" />
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- <Tmax units="K" value="419.22" />
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- <Tmax units="K" value="310.08" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="5.946116E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="289.5959" />
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-<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" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.10792" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1078" />
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-<Asog name="ASOG" >
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- </Asog>
-<Umr name="UMR" >
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- <group id="2" value="1" />
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- </Umr>
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- <group id="2" value="1" />
- <group id="6" value="1" />
- </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" />
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- <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" />
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- <Tmin units="K" value="12.77" />
- <Tmax units="K" value="132.93" />
- </SolidHeatCapacityCp>
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- <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>
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- <eqno value="16" />
- <A value="79715" />
- <B value="-780.23" />
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- <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" />
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- <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" />
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- <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" />
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- <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" >
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- <group id="2" value="1" />
- <group id="6" value="1" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <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" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="234.18" />
- <Tmax units="K" value="543.75" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <E value="2" />
- <Tmin units="K" value="234.18" />
- <Tmax units="K" value="560.95" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.083729E+07" />
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- <C value="-0.828447" />
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- <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" >
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- <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" >
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- <B value="405.25" />
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- <Tmax units="K" value="393.15" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
- <eqno value="16" />
- <A value="93124" />
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- <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" />
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- <Tmax units="K" value="1500" />
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- <E value="2" />
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- <Tmax units="K" value="375.14" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="375.14" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <B value="1.0028" />
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- <D value="9.2842E+08" />
- <Tmin units="K" value="273" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.0083353" />
- <B value="223.31" />
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- <Tmin units="K" value="234.18" />
- <Tmax units="K" value="560.95" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
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- </RelativeStaticPermittivity>
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106401" />
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- </Asog>
-<Umr name="UMR" >
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- <group id="2" value="1" />
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- </Umr>
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- <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>
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-<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" />
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- <Tmin units="K" value="72.06" />
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- </SolidDensity>
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- <eqno value="105" />
- <A value="0.22922" />
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- <C value="567.7" />
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- <Tmin units="K" value="180.15" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="57.033" />
- <B value="-5794.3" />
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- <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" >
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- <A value="1.3282E+07" />
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- <E value="10.66731" />
- <Tmin units="K" value="180.15" />
- <Tmax units="K" value="553.4" />
- </HeatOfVaporization>
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- <A value="-10888" />
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- <eqno value="16" />
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- <C value="4.1439" />
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- <Tmin units="K" value="180.15" />
- <Tmax units="K" value="440" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
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- <Tmin units="K" value="276.7" />
- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
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- <A value="-11.042" />
- <B value="1043.1" />
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- <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" />
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- <Tmin units="K" value="180.15" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
- <A value="-0.11038" />
- <B value="18.412" />
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- <Tmin units="K" value="165.9" />
- <Tmax units="K" value="435.9" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- </VaporThermalConductivity>
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- </RPPHeatCapacityCp>
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- <B value="3959.7" />
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- <Tmax units="K" value="494.47" />
- </AntoineVaporPressure>
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- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.106975" />
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- <group id="3" value="1" />
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- </UnifacVLE>
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- </Asog>
-<Umr name="UMR" >
- <group id="1" value="2" />
- <group id="3" value="1" />
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- </Umr>
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- <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" >
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="549.35" />
- </LiquidDensity>
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- <E value="2" />
- <Tmin units="K" value="178.15" />
- <Tmax units="K" value="549.73" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <E value="-0.333711" />
- <Tmin units="K" value="178.15" />
- <Tmax units="K" value="549.35" />
- </HeatOfVaporization>
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- <Tmin units="K" value="298" />
- <Tmax units="K" value="0" />
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- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="274.7" />
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- <Tmin units="K" value="250" />
- <Tmax units="K" value="473.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <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" >
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <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>
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- <B value="-0.017929" />
- <C value="0.000010882" />
- <Tmin units="K" value="250" />
- <Tmax units="K" value="473.15" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.115712" />
-<UnifacVLE name="UNIFAC" >
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- <group id="2" value="2" />
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- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
- <group id="1" value="1" />
- <group id="2" value="2" />
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- </UnifacLLE>
-<Asog name="ASOG" >
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- <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>
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-<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" />
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- <C value="8.8747" />
- <D value="0.0083911" />
- <E value="-0.0000034773" />
- <Tmin units="K" value="113.25" />
- <Tmax units="K" value="310" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
- <A value="59843" />
- <B value="-493.27" />
- <C value="12.516" />
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- <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" />
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- <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" />
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- <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" >
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- <A value="0.17575" />
- <B value="-176.68" />
- <C value="-20.64" />
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- <E value="-3199.2" />
- <Tmin units="K" value="217" />
- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <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" />
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- <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" />
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- <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" >
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- <D value="-8.7865E+09" />
- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.013012" />
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- <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>
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- <B value="-0.029652" />
- <C value="0.000029293" />
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- <Tmax units="K" value="465.15" />
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-<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" />
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-<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" >
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- <group id="2" value="3" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <group id="2" value="3" />
- </UnifacLLE>
-<Asog name="ASOG" >
- <group id="1" value="2" />
- <group id="2" value="3" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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>
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-<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" />
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-<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" />
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- <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="_" >
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- <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>
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- <eqno value="105" />
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- <B value="0.2524" />
- <C value="725" />
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- <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>
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- <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" >
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- <A value="145370" />
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- <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" >
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- <A value="63130" />
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- <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" >
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- <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" >
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- <E value="2" />
- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="580" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="9.2097E-08" />
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- <C value="99.511" />
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- <Tmax units="K" value="1000" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="725" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <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" />
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4070000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="446.23" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="6.40787" />
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-<RadiusOfGyration name="Radius of gyration" units="m" value="4.389E-10" />
-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19570" />
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-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="7.79E+07" />
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-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="c1c([Cl])cccc1([Cl])" />
-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4070000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.244" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="6.48939" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.22E+08" />
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-<compound>
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-<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" />
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-<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" />
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-<Umr name="UMR" >
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-<Smiles name="SMILES" value="c1cc([Cl])ccc1([Cl])" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Bromobenzene" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4519100" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="242.43" />
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-<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" />
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-<Umr name="UMR" >
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-<CompoundID name="Name" value="Monochlorobenzene" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.10222" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.251" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10229" />
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-<UnifacLLE name="UNIFAC-LLE" >
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="53" value="1" />
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-<Smiles name="SMILES" value="c1ccccc1([Cl])" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1691" />
-<CompoundID name="Name" value="Iodobenzene" />
-<StructureFormula name="Structure" value="C6H5I" />
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-<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" />
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmax units="K" value="721.15" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.83757" />
-<Charge name="Charge" units="_" value="0" />
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-</compound>
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-<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" />
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-<NormalMeltingPointTemperature name="Melting point" units="K" value="278.91" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="6.69814" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.449158" />
-<RadiusOfGyration name="Radius of gyration" units="m" value="3.944E-10" />
-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="22610" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.41E-29" />
-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.06264" />
-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.85E+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="1.63E+08" />
-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="342100" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.16E+07" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4767" />
-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-2.9782E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
- <eqno value="2" />
- <A value="5.1859" />
- <B value="0.020494" />
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- <Tmax units="K" value="282.65" />
- </SolidDensity>
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- <Tmax units="K" value="719" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="719" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="278.91" />
- <Tmax units="K" value="695.84" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <A value="39285" />
- <B value="201.2" />
- <C value="0.90502" />
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- <E value="0.0000028762" />
- <Tmin units="K" value="70" />
- <Tmax units="K" value="270" />
- </SolidHeatCapacityCp>
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- <C value="0.44135" />
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- <Tmin units="K" value="278.87" />
- <Tmax units="K" value="483.95" />
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- <eqno value="16" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1974.5" />
- </SecondVirialCoefficient>
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- <Tmax units="K" value="1000" />
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- <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" >
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- <Tmin units="K" value="483.95" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <B value="98.592" />
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- <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" />
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- <B value="4170.3" />
- <C value="-61.504" />
- <Tmin units="K" value="263.15" />
- <Tmax units="K" value="626.34" />
- </AntoineVaporPressure>
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- <B value="-0.038924" />
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="480.75" />
- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.708113E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="352.6966" />
-<RacketParameter name="Rackett parameter" units="_" value="0.251146" />
-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="105.41" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-2.7519" />
-<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0479" />
-<SpecificGravity name="Specific gravity" units="_" value="1.20656" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacR name="UNIQUAC r" units="_" value="4.13" />
-<UniquacQ name="UNIQUAC q" units="_" value="3.14" />
-<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="4.5743" />
-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.447966" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="22612.4" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.102717" />
-<UnifacVLE name="UNIFAC" >
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- <group id="58" value="1" />
- </UnifacVLE>
-<Asog name="ASOG" >
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- <group id="34" value="1" />
- </Asog>
-<Umr name="UMR" >
- <group id="10" value="5" />
- <group id="58" value="1" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="9" value="5" />
- <group id="57" value="1" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="98-95-3" />
-<Smiles name="SMILES" value="c1(N(=O)=O)ccccc1" />
-</compound>
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-<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" >
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- <A value="13.059" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="562.05" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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>
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- <B value="909.02" />
- <C value="-6.049" />
- <D value="0.022885" />
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- <Tmin units="K" value="40" />
- <Tmax units="K" value="278.7" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="500" />
- </LiquidHeatCapacityCp>
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- <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" />
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- <Tmax units="K" value="1967" />
- </SecondVirialCoefficient>
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- <B value="1576.5" />
- <C value="2.1698" />
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- <E value="2" />
- <Tmin units="K" value="278.68" />
- <Tmax units="K" value="545" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <C value="8.0285" />
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- <Tmin units="K" value="273.1" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <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" >
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- <Tmin units="K" value="250" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.02575" />
- <B value="-212.19" />
- <C value="-0.62089" />
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- <Tmin units="K" value="273.1" />
- <Tmax units="K" value="562.05" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmin units="K" value="274.15" />
- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
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- <Tmax units="K" value="505.4" />
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- <Tmin units="K" value="278.68" />
- <Tmax units="K" value="545" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="10" value="6" />
- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </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>
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-<compound>
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-<CompoundID name="Name" value="Phenol" />
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-<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" />
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-<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" >
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- </SolidDensity>
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- <Tmax units="K" value="688.71" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="310.45" />
- <Tmax units="K" value="694.25" />
- </VaporPressure>
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- <Tmax units="K" value="674.24" />
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- </Asog>
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-</compound>
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-<compound>
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-<CompoundID name="Name" value="Aniline" />
-<StructureFormula name="Structure" value="C6H5NH2" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.38" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="24120" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05638" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.054E+07" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.23512" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="699.15" />
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- </RPPHeatCapacityCp>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.21662E-10" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.02441" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacR name="UNIQUAC r" units="_" value="3.72" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0916034" />
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-<Smiles name="SMILES" value="c1(N)ccccc1" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="-CH2CO(CH2)3CH2-" />
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="6.80118" />
-<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.143" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="1500" />
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- <C value="3.7501" />
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- <Tmin units="K" value="242" />
- <Tmax units="K" value="428.58" />
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- <Tmax units="K" value="1000" />
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- <eqno value="16" />
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- <E value="0.0000091954" />
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- <Tmax units="K" value="428.58" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <C value="479160" />
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- <Tmax units="K" value="1000" />
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-<SurfaceTension name="Surface tension" units="N/m" >
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- <A value="-0.011699" />
- <B value="67.123" />
- <C value="-3.1713" />
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- <Tmin units="K" value="242" />
- <Tmax units="K" value="631.37" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- </RPPHeatCapacityCp>
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- <Tmax units="K" value="444.15" />
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- <Tmax units="K" value="566.47" />
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-<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" />
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-<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" />
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-<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" >
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- <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>
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-<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" />
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- <Tmax units="K" value="102.65" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="279.69" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="79.82965" />
- <B value="-6246.688" />
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- <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" >
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- <A value="4.4856E+07" />
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- <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" >
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- <A value="-15676" />
- <B value="1496.2" />
- <C value="-12.474" />
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- <Tmin units="K" value="12.72" />
- <Tmax units="K" value="214.1" />
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- <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" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <B value="-184.14" />
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- <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" />
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- <E value="2" />
- <Tmin units="K" value="279.69" />
- <Tmax units="K" value="443.04" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <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" />
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- <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" >
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- <C value="243.16" />
- <D value="-9.1779" />
- <Tmin units="K" value="325" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="539.37" />
- </SurfaceTension>
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- <Tmin units="K" value="100" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="3073.1" />
- <C value="-32.254" />
- <Tmin units="K" value="333.15" />
- <Tmax units="K" value="498.15" />
- </AntoineVaporPressure>
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- <Tmin units="K" value="279.69" />
- <Tmax units="K" value="443.04" />
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-<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" >
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- </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>
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-<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" >
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- <Tmax units="K" value="503.53" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="61.18966" />
- <B value="-5302.032" />
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- <E value="2" />
- <Tmin units="K" value="133.39" />
- <Tmax units="K" value="504" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="4.3654E+07" />
- <B value="0.036065" />
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- <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" >
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- <C value="22.183" />
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- <E value="0.0010887" />
- <Tmin units="K" value="11" />
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- </SolidHeatCapacityCp>
-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <E value="-3.9549E-08" />
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- <Tmax units="K" value="1500" />
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- <A value="0.20992" />
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- <Tmin units="K" value="251.99" />
- <Tmax units="K" value="1763.93" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-10.027" />
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- <E value="2" />
- <Tmin units="K" value="133.39" />
- <Tmax units="K" value="336.63" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="7.708E-08" />
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- <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" >
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-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="(C5H9)CH3" />
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-<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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="130.73" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.227" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16100" />
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-<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" />
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- </LiquidViscosity>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1131" />
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-<Umr name="UMR" >
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- <group id="79" value="1" />
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-<Smiles name="SMILES" value="C1(C)CCCC1" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1151" />
-<CompoundID name="Name" value="Cyclohexanol" />
-<StructureFormula name="Structure" value="-CH(OH)(CH2)4CH2-" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.369047" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23730" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="327700" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1783000" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </SolidHeatCapacityCp>
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- </Asog>
-<Umr name="UMR" >
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="OC1CCCCC1" />
-</compound>
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="322.88" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- </RPPHeatCapacityCp>
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- <Tmax units="K" value="439.31" />
- </AntoineVaporPressure>
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-<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" />
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- </Asog>
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
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-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="1" />
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-<CAS name="CAS number" value="75-83-2" />
-<Smiles name="SMILES" value="CC(C)(C)CC" />
-</compound>
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-<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" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <Tmin units="K" value="145.19" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="4.7443E+07" />
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- <Tmin units="K" value="145.19" />
- <Tmax units="K" value="481.33" />
- </HeatOfVaporization>
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- </SolidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1999.72" />
- </SecondVirialCoefficient>
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- <Tmin units="K" value="220" />
- <Tmax units="K" value="331.13" />
- </LiquidViscosity>
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="127.74" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.665168" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="3" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="3" value="2" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="79-29-8" />
-<Smiles name="SMILES" value="CC(C)C(C)C" />
-</compound>
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-<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" />
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- <Tmax units="K" value="507.35" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="174.15" />
- <Tmax units="K" value="507.6" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <C value="4.97802" />
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- <E value="2.685532" />
- <Tmin units="K" value="177.83" />
- <Tmax units="K" value="493.15" />
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- <Tmin units="K" value="177.83" />
- <Tmax units="K" value="460" />
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- <eqno value="16" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="174.65" />
- <Tmax units="K" value="406.08" />
- </LiquidViscosity>
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- <A value="3.3843E-07" />
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- <Tmin units="K" value="177.83" />
- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="177.83" />
- <Tmax units="K" value="370" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="1000" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.611036E-10" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="3.856" />
-<UniquacQP name="UNIQUAC q'" units="_" value="3.856" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2927" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1316" />
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- </Asog>
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- <group id="2" value="4" />
- </GCmethod>
-<Umr name="UMR" >
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- <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>
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-<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" >
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- <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" >
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- <Tmin units="K" value="119.55" />
- <Tmax units="K" value="497.7" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <A value="4.724E+07" />
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- <C value="-0.571271" />
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- <E value="0.0796185" />
- <Tmin units="K" value="119.55" />
- <Tmax units="K" value="477.8" />
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- <Tmax units="K" value="119.53" />
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- <Tmax units="K" value="333.41" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <B value="-202.65" />
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- <E value="-3834.6" />
- <Tmin units="K" value="248.73" />
- <Tmax units="K" value="1989.8" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <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>
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- <B value="0.38326" />
- <C value="542.64" />
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- <Tmin units="K" value="119.55" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="389.25" />
- </LiquidThermalConductivity>
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="2653.5" />
- <C value="-45.343" />
- <Tmin units="K" value="298.67" />
- <Tmax units="K" value="437.99" />
- </AntoineVaporPressure>
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- <C value="0.00009219" />
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- <Tmax units="K" value="333.41" />
- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.51431E-10" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.132931" />
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- <group id="2" value="2" />
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-<compound>
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-<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" />
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-<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" />
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-</compound>
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-<CompoundID name="Name" value="Triethylene glycol" />
-<StructureFormula name="Structure" value="HOCH2CH2OCH2CH2OCH2CH2OH" />
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-<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" />
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-<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" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.08486" />
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-</compound>
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-<compound>
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13996" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15170" />
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-<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" />
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- <Tmin units="K" value="250" />
- <Tmax units="K" value="359.05" />
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-<CriticalTemperature name="Critical temperature" units="K" value="591.75" />
-<CriticalPressure name="Critical pressure" units="Pa" value="4108000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.264" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="383.79" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0475285" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18250" />
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-<UniquacQP name="UNIQUAC q'" units="_" value="2.968" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="4560000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.241" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="475.38" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="5.86242" />
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-<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" />
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-<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" />
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="285.39" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="705.85" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="705.85" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <C value="1.602" />
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- <E value="1.0947" />
- <Tmin units="K" value="285.39" />
- <Tmax units="K" value="705.85" />
- </HeatOfVaporization>
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- <D value="0.031074" />
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- <Tmin units="K" value="20" />
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- <C value="12.221" />
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- <Tmin units="K" value="283" />
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- </LiquidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
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- <eqno value="16" />
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- <Tmin units="K" value="50" />
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- </RPPHeatCapacityCp>
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- <eqno value="120" />
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- <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" />
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- <Tmin units="K" value="425" />
- <Tmax units="K" value="635" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmin units="K" value="273.15" />
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-<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" />
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-<Smiles name="SMILES" value="c1(O)cc(C)ccc1" />
-</compound>
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-<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" >
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="676.85" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="140.51" />
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- <C value="-17.163" />
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- <E value="2" />
- <Tmin units="K" value="303.15" />
- <Tmax units="K" value="697.65" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="9.9721E+07" />
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- <C value="0.08043" />
- <D value="-1.2193" />
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- <Tmin units="K" value="304.19" />
- <Tmax units="K" value="697.65" />
- </HeatOfVaporization>
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- <A value="-8031.4" />
- <B value="1109.1" />
- <C value="-6.0897" />
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- <C value="11.009" />
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- <Tmax units="K" value="400" />
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- <eqno value="16" />
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- <E value="-2.2759E-09" />
- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
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- <A value="0.19264" />
- <B value="-372.93" />
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- <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" >
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- <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>
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- <eqno value="16" />
- <A value="0.065471" />
- <B value="92.351" />
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- <D value="0.0012245" />
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- <Tmin units="K" value="293.15" />
- <Tmax units="K" value="464.15" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="50" />
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- </RPPHeatCapacityCp>
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- <Tmin units="K" value="279.15" />
- <Tmax units="K" value="449.15" />
- </RelativeStaticPermittivity>
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- <Tmin units="K" value="419.41" />
- <Tmax units="K" value="625" />
- </AntoineVaporPressure>
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- <eqno value="13" />
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- <B value="-0.06124" />
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- <Tmin units="K" value="293.15" />
- <Tmax units="K" value="558.04" />
- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.682421E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="279.7063" />
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-<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" />
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-<Smiles name="SMILES" value="c1(O)c(C)cccc1" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-</compound>
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.235" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="6751000" />
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-<UniquacQP name="UNIQUAC q'" units="_" value="3.776" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3397000" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="134.71" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="546.62" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="569.5" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.78221E+07" />
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- <Tmin units="K" value="134.71" />
- <Tmax units="K" value="546.62" />
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- <C value="-7.4405" />
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- <Tmax units="K" value="126.86" />
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- <eqno value="16" />
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- <Tmin units="K" value="253.15" />
- <Tmax units="K" value="378.15" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <Tmin units="K" value="376.62" />
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- <A value="-0.016425" />
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- <Tmin units="K" value="134.71" />
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- <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" >
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- <Tmax units="K" value="510.93" />
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-<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" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="5" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="1" value="1" />
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- <group id="78" value="4" />
- <group id="79" value="1" />
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-<Smiles name="SMILES" value="C1(CC)CCCC1" />
-</compound>
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-<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" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="5.631368E+07" />
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- <Tmin units="K" value="154.12" />
- <Tmax units="K" value="517.23" />
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- <A value="-5969.6" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="255" />
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- </SecondVirialCoefficient>
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- <A value="-10.29" />
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- <E value="2" />
- <Tmin units="K" value="154.12" />
- <Tmax units="K" value="429.92" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="7.4687E-08" />
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- <C value="52.725" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="154.12" />
- <Tmax units="K" value="433.15" />
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- <Tmax units="K" value="517.23" />
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- <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" />
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- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <B value="-0.035732" />
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- <Tmax units="K" value="429.92" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141709" />
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- </Asog>
-<Umr name="UMR" >
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- <group id="2" value="4" />
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- </ModifiedUnifac>
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <E value="2" />
- <Tmin units="K" value="182.57" />
- <Tmax units="K" value="540.2" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="182.57" />
- <Tmax units="K" value="540.2" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <A value="-20510" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="418.31" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.909306" />
-<Charge name="Charge" units="_" value="0" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="0.01967" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.115667" />
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="3609000" />
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- <A value="-14.506" />
- <B value="1237.2" />
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- <E value="2" />
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- <Tmax units="K" value="413.1" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <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>
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- <eqno value="16" />
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- <Tmax units="K" value="413.1" />
- </LiquidThermalConductivity>
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- <eqno value="102" />
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- <C value="486.47" />
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- <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" />
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- <Tmin units="K" value="178.2" />
- <Tmax units="K" value="594.05" />
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-<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" />
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- <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" >
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- <A value="1.0993" />
- <B value="-0.043006" />
- <C value="0.000049165" />
- <Tmin units="K" value="178.2" />
- <Tmax units="K" value="413.1" />
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-<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" />
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
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- <group id="8" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="10" value="5" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="9" value="5" />
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- </ModifiedUnifac>
-<CAS name="CAS number" value="100-41-4" />
-<Smiles name="SMILES" value="c1ccccc1(CC)" />
-</compound>
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-<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" />
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="97.968" />
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- <Tmin units="K" value="225.3" />
- <Tmax units="K" value="617.05" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.9562E+07" />
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- <E value="0.10219" />
- <Tmin units="K" value="225.3" />
- <Tmax units="K" value="617" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <A value="-25435" />
- <B value="2467.9" />
- <C value="-25.474" />
- <D value="0.12997" />
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- <Tmin units="K" value="14.62" />
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- <eqno value="16" />
- <A value="127090" />
- <B value="-62.999" />
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- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
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- <E value="-22675" />
- <Tmin units="K" value="250" />
- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <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" />
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- <C value="14.386" />
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- <Tmin units="K" value="225.3" />
- <Tmax units="K" value="1273.15" />
- </VaporViscosity>
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- <Tmin units="K" value="225.3" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <D value="122260" />
- <Tmin units="K" value="320" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.0081275" />
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- <Tmin units="K" value="225.3" />
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- </SurfaceTension>
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- <A value="33275" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <eqno value="120" />
- <A value="-1.796538" />
- <B value="-1200" />
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- <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" />
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- <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" >
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- <group id="12" value="2" />
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- <group id="11" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="7" value="4" />
- <group id="8" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <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" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
- <A value="0.69962" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="88.08217" />
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- <E value="2" />
- <Tmin units="K" value="247.98" />
- <Tmax units="K" value="630.33" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="6.6979E+07" />
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- <Tmin units="K" value="247.98" />
- <Tmax units="K" value="612" />
- </HeatOfVaporization>
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- <A value="-12409" />
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- <E value="-0.000013938" />
- <Tmin units="K" value="20" />
- <Tmax units="K" value="247.98" />
- </SolidHeatCapacityCp>
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- <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" >
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- <D value="0.000080122" />
- <E value="-4.5074E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <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" >
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- <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" >
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- <Tmax units="K" value="1273.15" />
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- <Tmax units="K" value="1000" />
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- <A value="27346" />
- <B value="283.89" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="274.15" />
- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <Tmax units="K" value="563.23" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.653221E-10" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="132" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.66585" />
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-<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" />
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- <group id="8" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="12" value="2" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="11" value="2" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="c1(C)ccccc1(C)" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="507" />
-<CompoundID name="Name" value="P-xylene" />
-<StructureFormula name="Structure" value="CH3(C6H4)CH3" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="616.2" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="97.352" />
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- <E value="2" />
- <Tmin units="K" value="282.99" />
- <Tmax units="K" value="616.23" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.6332E+07" />
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- <E value="0.43704" />
- <Tmin units="K" value="286.41" />
- <Tmax units="K" value="616.2" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="1500" />
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- <E value="-382400" />
- <Tmin units="K" value="338.9" />
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- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-23.916" />
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- <Tmin units="K" value="286.41" />
- <Tmax units="K" value="413.1" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="2.4281E-08" />
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- <C value="-91.329" />
- <D value="17547" />
- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="1273.15" />
- </VaporViscosity>
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- <A value="0.00066881" />
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- <E value="9.7446E-07" />
- <Tmin units="K" value="286.41" />
- <Tmax units="K" value="413.1" />
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- </VaporThermalConductivity>
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- <Tmax units="K" value="616.2" />
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- <A value="34197" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmin units="K" value="274.15" />
- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
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- <A value="21.116" />
- <B value="3447.8" />
- <C value="-51.968" />
- <Tmin units="K" value="370.2" />
- <Tmax units="K" value="553" />
- </AntoineVaporPressure>
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- <eqno value="13" />
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- <B value="-0.025762" />
- <C value="0.000023732" />
- <Tmin units="K" value="286.41" />
- <Tmax units="K" value="413.1" />
- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.124" />
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- <group id="11" value="2" />
- </Asog>
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- <group id="8" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="12" value="2" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <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" />
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- <Tmax units="K" value="161.84" />
- </SolidDensity>
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- <eqno value="105" />
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- <Tmax units="K" value="609.15" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="161.84" />
- <Tmax units="K" value="609.15" />
- </VaporPressure>
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- <A value="6.1066E+07" />
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- <E value="-0.54256" />
- <Tmin units="K" value="161.84" />
- <Tmax units="K" value="609.15" />
- </HeatOfVaporization>
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- <Tmin units="K" value="12" />
- <Tmax units="K" value="156" />
- </SolidHeatCapacityCp>
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- </LiquidHeatCapacityCp>
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- <D value="-0.00043634" />
- <E value="1.1487E-07" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <E value="19757" />
- <Tmin units="K" value="304.57" />
- <Tmax units="K" value="1948.58" />
- </SecondVirialCoefficient>
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- <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" >
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- <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" >
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- <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" >
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- <Tmax units="K" value="454.96" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3992" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.163455" />
-<UnifacVLE name="UNIFAC" >
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- <group id="2" value="6" />
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-<UnifacLLE name="UNIFAC-LLE" >
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- <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" />
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- <C value="13.011" />
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- <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" />
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- <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" >
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- <A value="1.9933E-07" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
- <eqno value="16" />
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- <Tmax units="K" value="372.39" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <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" />
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- <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" />
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- <Tmin units="K" value="327.85" />
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-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
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- <group id="4" value="1" />
- </Umr>
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- <group id="2" value="1" />
- <group id="3" value="1" />
- <group id="4" value="1" />
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-<CAS name="CAS number" value="540-84-1" />
-<Smiles name="SMILES" value="CC(C)(C)CC(C)C" />
-</compound>
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-<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" />
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- <Tmax units="K" value="172.22" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- <C value="573.5" />
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- <Tmax units="K" value="573.5" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="82.87517" />
- <B value="-6894.749" />
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- <Tmin units="K" value="172.22" />
- <Tmax units="K" value="573.5" />
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-<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" />
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-<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>
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- <eqno value="16" />
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- <C value="1.8853" />
- <D value="0.036678" />
- <E value="-0.000031911" />
- <Tmin units="K" value="280" />
- <Tmax units="K" value="320" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <Tmax units="K" value="1500" />
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- <D value="-7881.5" />
- <E value="10783" />
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- <Tmax units="K" value="2000" />
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- <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" />
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- <B value="3.6823" />
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- <D value="-0.00052834" />
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- <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" />
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- <Tmin units="K" value="387.91" />
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- </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" />
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- <Tmin units="K" value="172.22" />
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- <eqno value="100" />
- <A value="-47609" />
- <B value="980.6" />
- <C value="-0.74331" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <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" >
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- <group id="2" value="1" />
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
- <group id="3" value="1" />
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="1" />
- <group id="3" value="1" />
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- </Umr>
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- <group id="4" value="1" />
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-<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" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <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" />
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- <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" />
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- <Tmax units="K" value="320" />
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- <E value="-0.0000001821" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="283.15" />
- <Tmax units="K" value="1807.15" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <C value="-0.76144" />
- <D value="7.5545E-07" />
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- <Tmin units="K" value="163.95" />
- <Tmax units="K" value="443.95" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="545.22" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
- <eqno value="4" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1200" />
- </RPPHeatCapacityCp>
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- <eqno value="120" />
- <A value="-2.197557" />
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- <Tmin units="K" value="274.15" />
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- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
- <A value="20.9" />
- <B value="3174.1" />
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- <Tmin units="K" value="340.98" />
- <Tmax units="K" value="505.05" />
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-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- </Asog>
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- <group id="4" value="1" />
- </GCmethod>
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- <group id="3" value="3" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="3" value="3" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CC(C)C(C)C(C)C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1204" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <B value="-15323.17" />
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- <Tmin units="K" value="268.15" />
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- </VaporPressure>
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- <Tmin units="K" value="268.15" />
- <Tmax units="K" value="795" />
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- <A value="180650" />
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- <Tmin units="K" value="268.15" />
- <Tmax units="K" value="600.45" />
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- <eqno value="16" />
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- <A value="-702.8128" />
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- <E value="2" />
- <Tmin units="K" value="268.15" />
- <Tmax units="K" value="636" />
- </LiquidViscosity>
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- <A value="7.6872E-08" />
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- <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" />
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- <Tmin units="K" value="268.15" />
- <Tmax units="K" value="602.7" />
- </LiquidThermalConductivity>
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- <eqno value="102" />
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- <Tmin units="K" value="268.15" />
- <Tmax units="K" value="1200.15" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="711.81" />
- </AntoineVaporPressure>
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- <Tmax units="K" value="636" />
- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.173363" />
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-<Umr name="UMR" >
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- </Umr>
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- <group id="25" value="3" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="112-60-7" />
-<Smiles name="SMILES" value="OCCOCCOCCOCCO" />
-</compound>
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.61948E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="271.7" />
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- <Tmin units="K" value="271.7" />
- <Tmax units="K" value="665.14" />
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- <Tmax units="K" value="400" />
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- <Tmax units="K" value="1500" />
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- <E value="53578" />
- <Tmin units="K" value="280" />
- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="271.7" />
- <Tmax units="K" value="455.77" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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-<SpecificGravity name="Specific gravity" units="_" value="1.00263" />
-<Charge name="Charge" units="_" value="0" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="-0.02812" />
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-<StructureFormula name="Structure" value="C6H4(CH2)3" />
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-<CriticalTemperature name="Critical temperature" units="K" value="684.9" />
-<CriticalPressure name="Critical pressure" units="Pa" value="3950000" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.309213" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8598000" />
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-<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" />
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-</compound>
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-<compound>
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.261" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="425.52" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000471313" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="7326000" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmin units="K" value="177.14" />
- <Tmax units="K" value="631.05" />
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- <A value="5.766E+07" />
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- <E value="0" />
- <Tmin units="K" value="177.14" />
- <Tmax units="K" value="631" />
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- <Tmin units="K" value="300" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="400" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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- </LiquidThermalConductivity>
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- <Tmin units="K" value="50" />
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- </RPPHeatCapacityCp>
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- <B value="-1200" />
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- <Tmin units="K" value="274.15" />
- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
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- <Tmax units="K" value="562.1" />
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- <Tmax units="K" value="400" />
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-<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" />
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-<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" />
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- <group id="79" value="1" />
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-<Smiles name="SMILES" value="C1CCCCC1CCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="46" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="594.6" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <Tmax units="K" value="594.6" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="8.427482E+07" />
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- <E value="0.00268541" />
- <Tmin units="K" value="219.63" />
- <Tmax units="K" value="594.6" />
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- <eqno value="100" />
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- <Tmax units="K" value="217.21" />
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- <Tmax units="K" value="1500" />
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- <C value="-46.368" />
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- <E value="315920" />
- <Tmin units="K" value="297.83" />
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- <Tmin units="K" value="218.15" />
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- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
- <eqno value="102" />
- <A value="1.0363E-07" />
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- </VaporViscosity>
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- </RPPHeatCapacityCp>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.8299E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="291.6737" />
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-<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" />
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-<UniquacR name="UNIQUAC r" units="_" value="6.523" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="0.005435" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1796" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="7" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="7" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="1" value="2" />
- <group id="2" value="7" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCCCCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="701" />
-<CompoundID name="Name" value="Naphthalene" />
-<StructureFormula name="Structure" value="(C6H4)(C4H4)" />
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-<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" />
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-<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" >
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- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <Tmin units="K" value="353.15" />
- <Tmax units="K" value="748.4" />
- </VaporPressure>
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- <Tmax units="K" value="749.42" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="350" />
- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="633.15" />
- </LiquidViscosity>
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- <Tmax units="K" value="1266.41" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- </AntoineVaporPressure>
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- <Tmax units="K" value="633.15" />
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-<EnergyLJ name="Lennard Jones energy" units="K" value="409.9511" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.302" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="19187.5" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.130825" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
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- <group id="10" value="2" />
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-<Smiles name="SMILES" value="c1cccc2ccccc21" />
-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="CH3(C9H7)" />
-<Family name="Family" value="23" />
-<CriticalTemperature name="Critical temperature" units="K" value="703" />
-<CriticalPressure name="Critical pressure" units="Pa" value="3460000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.436" />
-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="471.65" />
-<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.186" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="8.56E+08" />
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-<CompoundID name="Name" value="2-methylindene" />
-<StructureFormula name="Structure" value="CH3(C9H7)" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3460000" />
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="479.45" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="353.15" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="3020.69" />
-<MolecularWeight name="Molecular weight" units="kg/kmol" value="130.186" />
-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.13407" />
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-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.07744" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="1.15E+08" />
-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="2.19E+08" />
-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="361000" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" />
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- <Tmin units="K" value="280" />
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-<StructureFormula name="Structure" value="C10H12" />
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-<CriticalTemperature name="Critical temperature" units="K" value="660.5" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2890000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.497" />
-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="456.42" />
-<NormalMeltingPointTemperature name="Melting point" units="K" value="185.3" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000154386" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.15678" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.393" />
-<RadiusOfGyration name="Radius of gyration" units="m" value="4.849E-10" />
-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17510" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.23E-30" />
-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0902" />
-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.147E+09" />
-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-1.314E+07" />
-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.454E+08" />
-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439490" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.122E+07" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.218" />
-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5644E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="660.5" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="660.5" />
- </VaporPressure>
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- <E value="0.53276" />
- <Tmin units="K" value="185.3" />
- <Tmax units="K" value="660.5" />
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- <Tmax units="K" value="1500" />
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- <E value="2" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="456.46" />
- </LiquidViscosity>
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- <Tmin units="K" value="185.3" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="3770" />
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- <Tmax units="K" value="585.47" />
- </AntoineVaporPressure>
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- <Tmax units="K" value="456.46" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.374551E-10" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="173.04" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-1.3181" />
-<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.064" />
-<SpecificGravity name="Specific gravity" units="_" value="0.863174" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.3921" />
-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.156494" />
-<UniquacR name="UNIQUAC r" units="_" value="5.946" />
-<UniquacQ name="UNIQUAC q" units="_" value="4.588" />
-<ApiSrkS2 name="API-SRK s2" units="_" value="-0.005215" />
-<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="2.7426" />
-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.3923" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17450.9" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.156494" />
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- <group id="11" value="1" />
- </Asog>
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- <group id="7" value="5" />
- <group id="8" value="1" />
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- <group id="2" value="3" />
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- </Umr>
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- <group id="10" value="1" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="c1(CCCC)ccccc1" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="152" />
-<CompoundID name="Name" value="N-butylcyclohexane" />
-<StructureFormula name="Structure" value="(C6H11)CH2CH2CH2CH3" />
-<Family name="Family" value="7" />
-<CriticalTemperature name="Critical temperature" units="K" value="667" />
-<CriticalPressure 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" >
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="198.42" />
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- <Tmax units="K" value="642.34" />
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- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="333.5" />
- <Tmax units="K" value="1834" />
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2.871E+07" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.196" />
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
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- <group id="2" value="8" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCCCCCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="702" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.348" />
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-<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" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5958E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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- </SolidDensity>
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- <Tmax units="K" value="1000" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3540000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="18.6897" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.374" />
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-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.143396" />
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-</compound>
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-<compound>
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-<CriticalTemperature name="Critical temperature" units="K" value="639" />
-<CriticalPressure name="Critical pressure" units="Pa" value="1980000" />
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="469.08" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="247.571" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.408414" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="444.15" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="8.41521E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="313.4536" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.742846" />
-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2122" />
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- </UnifacVLE>
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- </UnifacLLE>
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
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- <group id="2" value="9" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCCCCCCC" />
-</compound>
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-<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" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="803.15" />
- </VaporPressure>
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- <A value="3.785978E+08" />
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- <E value="-9.982155" />
- <Tmin units="K" value="366.56" />
- <Tmax units="K" value="803.15" />
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- <Tmax units="K" value="366.56" />
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- <Tmin units="K" value="366.56" />
- <Tmax units="K" value="550.54" />
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- <eqno value="16" />
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- <D value="-0.000026823" />
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- <Tmax units="K" value="1500" />
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- <B value="1373.2" />
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- <Tmin units="K" value="366.56" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="366.56" />
- <Tmax units="K" value="550.54" />
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- <eqno value="102" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="803.15" />
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="445.2611" />
- </RelativeStaticPermittivity>
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- <eqno value="10" />
- <A value="21.212" />
- <B value="4475.2" />
- <C value="-88.378" />
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- <Tmax units="K" value="711.24" />
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- <Tmax units="K" value="550.54" />
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-<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" />
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- <group id="11" value="2" />
- <group id="13" value="2" />
- </UnifacVLE>
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- <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" >
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- <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>
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-<Smiles name="SMILES" value="C12=CC=CC3=C1C(=CC=C3)CC2" />
-</compound>
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-<compound>
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-<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" />
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-<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" >
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- <B value="8.742E-09" />
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- </SolidDensity>
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- <Tmax units="K" value="789.26" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="342.37" />
- <Tmax units="K" value="789.26" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="8.680865E+07" />
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- <Tmin units="K" value="342.37" />
- <Tmax units="K" value="789.26" />
- </HeatOfVaporization>
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- <Tmin units="K" value="185" />
- <Tmax units="K" value="342.2" />
- </SolidHeatCapacityCp>
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- <Tmin units="K" value="342.2" />
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- <eqno value="16" />
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- <E value="9.291E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <C value="-216.33" />
- <D value="-240010" />
- <E value="501010" />
- <Tmin units="K" value="395" />
- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
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- <Tmin units="K" value="373.15" />
- <Tmax units="K" value="723.15" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.155536" />
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- <group id="8" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="10" value="2" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="c1ccccc1(c2ccccc2)" />
-</compound>
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-<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" />
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- <Tmax units="K" value="658" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="127.8877" />
- <B value="-11582.12" />
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- <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" />
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- <C value="-0.0412509" />
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- <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" >
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- <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" >
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- <Tmin units="K" value="263.57" />
- <Tmax units="K" value="433.15" />
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- <eqno value="16" />
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- <E value="6.2257E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <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" />
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- <E value="2" />
- <Tmin units="K" value="262.15" />
- <Tmax units="K" value="526.4" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="5.4481E-08" />
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- <C value="245.71" />
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- <Tmin units="K" value="263.57" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <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" />
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- <Tmin units="K" value="489.47" />
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- <Tmin units="K" value="263.57" />
- <Tmax units="K" value="658" />
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- <A value="143250" />
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- <E value="0.0000014153" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmin units="K" value="274.15" />
- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <B value="3663.7" />
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- <Tmax units="K" value="574.96" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="526.4" />
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-<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" />
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-<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" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <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>
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-<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" >
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- <B value="-2.9598E-09" />
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- <Tmax units="K" value="302.65" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="826" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="870" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="9.581E+07" />
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- <E value="0.61586" />
- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="826" />
- </HeatOfVaporization>
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- <Tmin units="K" value="98.37" />
- <Tmax units="K" value="387.94" />
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- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="450" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <E value="7.5804E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <E value="-481950" />
- <Tmin units="K" value="260" />
- <Tmax units="K" value="800" />
- </SecondVirialCoefficient>
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- <E value="2" />
- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="570.44" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="5.7084E-07" />
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- <Tmin units="K" value="570.44" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="387.94" />
- <Tmax units="K" value="570.44" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <Tmax units="K" value="733.78" />
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- <Tmax units="K" value="570.44" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="8.821711E-10" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.349259" />
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-<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" />
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-<RacketParameter name="Rackett parameter" units="_" value="0.2465" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="2900000" />
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-<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" />
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-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.084E+09" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="610.03" />
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-<Charge name="Charge" units="_" value="0" />
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-<UniquacQ name="UNIQUAC q" units="_" value="4.336" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.167078" />
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- </GCmethod>
-<Umr name="UMR" >
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.26132" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.644" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16140" />
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-<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" />
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- </GCmethod>
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- <group id="2" value="12" />
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-<Smiles name="SMILES" value="CCCCCCCCCCCCCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="67" />
-<CompoundID name="Name" value="N-pentadecane" />
-<StructureFormula name="Structure" value="CH3(CH2)13CH3" />
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="741810" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-9.34237E+09" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="418500" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.184693" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="10" value="6" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="C1=CC2=C(C=C1)C1=CC=CC3=C1C2=CC=C3" />
-</compound>
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-<StructureFormula name="Structure" value="C16H10" />
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-<CriticalTemperature name="Critical temperature" units="K" value="936" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2610000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.66" />
-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.221" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="667.95" />
-<NormalMeltingPointTemperature name="Melting point" units="K" value="423.81" />
-<TriplePointTemperature name="Triple point temperature" units="K" value="423.81" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="70.0313" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.184923" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.507416" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19670" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10904" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.736E+07" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.4078" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmin units="K" value="423.35" />
- <Tmax units="K" value="667.95" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="318.15" />
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- <Tmax units="K" value="607.15" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="2000" />
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- <Tmax units="K" value="678.15" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="607.15" />
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- <Tmin units="K" value="607.15" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmax units="K" value="849" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="8.810728E-10" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.189925" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
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- <group id="10" value="4" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="c1(c2ccccc2)cccc2ccccc21" />
-</compound>
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-<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" >
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- <B value="-0.0038943" />
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- <Tmax units="K" value="291.32" />
- </SolidDensity>
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- <Tmax units="K" value="723" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <A value="1.2775E+08" />
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- <C value="0.52583" />
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- <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" >
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- <A value="-53303" />
- <B value="3589.2" />
- <C value="-16.544" />
- <D value="0.037386" />
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- </SolidHeatCapacityCp>
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- <Tmin units="K" value="291.31" />
- <Tmax units="K" value="560.01" />
- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <Tmin units="K" value="361" />
- <Tmax units="K" value="1981" />
- </SecondVirialCoefficient>
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- <B value="4841.907" />
- <C value="11.15158" />
- <D value="-9.617336E-06" />
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- <Tmin units="K" value="278.15" />
- <Tmax units="K" value="564.15" />
- </LiquidViscosity>
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- <A value="1.3203E-07" />
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- <C value="424.3" />
- <D value="4562.7" />
- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <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>
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- <Tmin units="K" value="560.01" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <B value="220.16" />
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- <Tmax units="K" value="723" />
- </SurfaceTension>
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- <B value="1457.374" />
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- <E value="4.151662E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="4049.7" />
- <C value="-127.22" />
- <Tmin units="K" value="438.29" />
- <Tmax units="K" value="632.12" />
- </AntoineVaporPressure>
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- <Tmax units="K" value="564.15" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.2941" />
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="14" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCCCCCCCCCCCC" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Chrysene" />
-<StructureFormula name="Structure" value="C18H12" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.223221" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.603008" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18920" />
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-<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" />
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-<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" >
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- </SolidDensity>
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="-0.49651" />
- <Tmin units="K" value="531.15" />
- <Tmax units="K" value="979" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="489.5" />
- <Tmax units="K" value="1809.5" />
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- <E value="2" />
- <Tmin units="K" value="588.75" />
- <Tmax units="K" value="714.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <B value="0.947" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="979" />
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- <Tmax units="K" value="1500" />
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<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" />
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-<UniquacR name="UNIQUAC r" units="_" value="8.250494" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.210334" />
-<UnifacVLE name="UNIFAC" >
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- <group id="11" value="6" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <group id="10" value="6" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="11" value="6" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="8" value="6" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="11" value="6" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="9" value="12" />
- <group id="10" value="6" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="C1=CC2=C(C=C1)C=CC1=C2C=CC2=C1C=CC=C2" />
-</compound>
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-<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" />
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- <Tmax units="K" value="239.7" />
- </SolidDensity>
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- <B value="0.26613" />
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- <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" >
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- <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" />
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-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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- <C value="9.7191" />
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- <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" />
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- <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" >
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- <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" >
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- <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" />
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- <C value="317.62" />
- <D value="37605" />
- <Tmin units="K" value="468.96" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <eqno value="16" />
- <A value="-0.0073102" />
- <B value="159.63" />
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- <Tmax units="K" value="702.25" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <A value="-45272" />
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- <C value="0.42113" />
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- <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" />
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- <B value="-0.061114" />
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- <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" >
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- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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>
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-<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" >
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- <B value="-7.1526E-09" />
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- <Tmax units="K" value="252.29" />
- </SolidDensity>
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- <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" />
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- <E value="2" />
- <Tmin units="K" value="242.79" />
- <Tmax units="K" value="687.05" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="7.646155E+07" />
- <B value="0.918445" />
- <C value="0.395142" />
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- <E value="1.398354" />
- <Tmin units="K" value="242.79" />
- <Tmax units="K" value="687.05" />
- </HeatOfVaporization>
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- <E value="2.8955E-07" />
- <Tmin units="K" value="10" />
- <Tmax units="K" value="252.29" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="460.46" />
- </LiquidHeatCapacityCp>
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- <E value="2.0365E-08" />
- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <E value="36572" />
- <Tmin units="K" value="293.15" />
- <Tmax units="K" value="673.15" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <Tmin units="K" value="242.79" />
- <Tmax units="K" value="460.46" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="687.05" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <Tmax units="K" value="1000" />
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-<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" />
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-<UnifacLLE name="UNIFAC-LLE" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="3" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="3" value="2" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="79" value="2" />
- </ModifiedUnifac>
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-</compound>
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-<compound>
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-<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" >
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- <Tmin units="K" value="164.55" />
- <Tmax units="K" value="513.94" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="164.55" />
- <Tmax units="K" value="497.1" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <E value="-5.569118" />
- <Tmin units="K" value="164.55" />
- <Tmax units="K" value="497.1" />
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- <Tmin units="K" value="11.5" />
- <Tmax units="K" value="164.56" />
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- <C value="8.6558" />
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- <Tmin units="K" value="164.55" />
- <Tmax units="K" value="328.35" />
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- <eqno value="16" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1809.6" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-7.136" />
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- <Tmin units="K" value="180" />
- <Tmax units="K" value="449.93" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="200" />
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- </RPPHeatCapacityCp>
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- <Tmin units="K" value="299.35" />
- <Tmax units="K" value="444.59" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.119887" />
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-<Asog name="ASOG" >
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- </Asog>
-<Umr name="UMR" >
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- <group id="4" value="1" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="4" value="1" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="COC(C)(C)C" />
-</compound>
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-<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" >
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- <Tmin units="K" value="0" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="534" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="160" />
- <Tmax units="K" value="534" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="160" />
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- </HeatOfVaporization>
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- <Tmin units="K" value="298" />
- <Tmax units="K" value="5" />
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- <Tmin units="K" value="267" />
- <Tmax units="K" value="500" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="267" />
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- <Tmin units="K" value="160" />
- <Tmax units="K" value="359.51" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmin units="K" value="160" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="133.85" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.84722" />
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-<compound>
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-<SpecificGravity name="Specific gravity" units="_" value="1.46343" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.06407" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="227000" />
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-<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" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.03254" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5215000" />
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-<Charge name="Charge" units="_" value="0" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="6349000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.272" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="223.15" />
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-<Umr name="UMR" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="3760000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.282" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="232670" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="1290000" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.808" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16100" />
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-<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" />
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-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.6378" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.215" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0159089" />
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15900" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-4.778E+08" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="4.7698E+07" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="1339000" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="1.02617" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporViscosity>
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-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.4074" />
-<UnifacVLE name="UNIFAC" >
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-<UnifacLLE name="UNIFAC-LLE" >
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-<Asog name="ASOG" >
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- </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>
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-<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" >
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- <Tmin units="K" value="273.15" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="323.75" />
- <Tmax units="K" value="804" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="323.75" />
- <Tmax units="K" value="804" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="402" />
- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="323.75" />
- <Tmax units="K" value="793.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="2.9788E-07" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="683.15" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="497.1" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.797216" />
-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.426088" />
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-<Umr name="UMR" >
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="1202000" />
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="675.05" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="326.65" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00079876" />
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-<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" >
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- <E value="0" />
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- <Tmax units="K" value="750" />
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- <Tmax units="K" value="812" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="517.62" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.803521" />
-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.442767" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacLLE>
-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="23" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCC" />
-</compound>
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
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- <A value="2.0502E+08" />
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- <Tmax units="K" value="1500" />
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- <D value="-8.198834E-06" />
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- <Tmin units="K" value="329.25" />
- <Tmax units="K" value="813.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="685.35" />
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- <Tmin units="K" value="300" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.4561" />
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-<Umr name="UMR" >
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-<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCC" />
-</compound>
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="1.21357" />
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-<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" >
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- <B value="-0.00098572" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="800.01" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="332.15" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="332.15" />
- <Tmax units="K" value="800.01" />
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- <A value="131.35" />
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- <E value="-0.000081339" />
- <Tmin units="K" value="313" />
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- </SolidHeatCapacityCp>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="695.25" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmax units="K" value="800.01" />
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-<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" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.805702" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacQ name="UNIQUAC q" units="_" value="15.196" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.48815" />
-<UnifacVLE name="UNIFAC" >
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-<UnifacLLE name="UNIFAC-LLE" >
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- </UnifacLLE>
-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
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- <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>
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-<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" />
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- <Tmax units="K" value="334.35" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="273.15" />
- <Tmax units="K" value="832" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="196.5874" />
- <B value="-22285.21" />
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- <E value="2" />
- <Tmin units="K" value="334.35" />
- <Tmax units="K" value="832" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="2.0593E+08" />
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- <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" >
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- <Tmax units="K" value="250" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="704.75" />
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- <eqno value="16" />
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- <C value="14.268" />
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- <Tmin units="K" value="273" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <A value="1.7412" />
- <B value="-1526.5" />
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- <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" >
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- <D value="64252" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="334.35" />
- <Tmax units="K" value="704.75" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <B value="1.0711" />
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- <Tmin units="K" value="704.75" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <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" >
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- <Tmin units="K" value="300" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <B value="5872" />
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- <Tmax units="K" value="753.42" />
- </AntoineVaporPressure>
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- <Tmax units="K" value="723.15" />
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-<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" >
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- <group id="2" value="26" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- </UnifacLLE>
-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <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" />
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-<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" >
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- <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>
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- <Tmin units="K" value="293.15" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="336.85" />
- <Tmax units="K" value="838" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="336.85" />
- <Tmax units="K" value="811.62" />
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- <Tmax units="K" value="1500" />
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- <A value="1.0196" />
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- <Tmin units="K" value="419" />
- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
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- <Tmin units="K" value="336.85" />
- <Tmax units="K" value="713.95" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
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- </GCmethod>
-<Umr name="UMR" >
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-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="27" />
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-<Smiles name="SMILES" value="CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" />
-</compound>
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-<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" />
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- <B value="-0.001356" />
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- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="94.06" />
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- <Tmin units="K" value="235.15" />
- <Tmax units="K" value="863" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="518.45" />
- <B value="-40342" />
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- <E value="2" />
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- <Tmax units="K" value="863" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <D value="0" />
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- <Tmax units="K" value="863" />
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- <E value="-3.7363E-07" />
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- <Tmax units="K" value="720" />
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- <eqno value="16" />
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- <B value="-1190.2" />
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- <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" >
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- <A value="2.2128E-07" />
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- <C value="144.2" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmax units="K" value="720" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <A value="0.000056714" />
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- <C value="551.79" />
- <D value="75579" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="863" />
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <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>
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- <Tmax units="K" value="720" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.915303" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.526135" />
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-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="28" />
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-<Smiles name="SMILES" value="CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C" />
-</compound>
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-<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" />
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-<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" />
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-<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" />
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- <D value="0" />
- <E value="0" />
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- </SolidDensity>
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="154.9" />
- <Tmax units="K" value="530.4" />
- </VaporPressure>
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- <Tmin units="K" value="154.9" />
- <Tmax units="K" value="510.64" />
- </HeatOfVaporization>
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- <Tmax units="K" value="1500" />
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- </SecondVirialCoefficient>
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- <Tmax units="K" value="363.2" />
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- <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" >
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- <B value="-0.015273" />
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- <Tmax units="K" value="363.2" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1486" />
-<UnifacVLE name="UNIFAC" >
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- <group id="2" value="3" />
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- <group id="2" value="3" />
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- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="3" />
- <group id="3" value="1" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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>
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-<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" />
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- <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" >
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- <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" >
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- <B value="14.535" />
- <C value="-2.9491" />
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- <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" />
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- <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" >
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- <A value="6.1521E-07" />
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- <C value="287.77" />
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- <Tmin units="K" value="366.62" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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- <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" >
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- <Tmin units="K" value="366.62" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmax units="K" value="520.28" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <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" >
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- <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" />
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- <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" >
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- <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" />
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-<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" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.699521" />
-<Charge name="Charge" units="_" value="0" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="1" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <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>
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-<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" />
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- <Tmax units="K" value="153.91" />
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- <eqno value="105" />
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- <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" />
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- <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" />
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- <C value="10.293" />
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- <E value="-0.0000033296" />
- <Tmin units="K" value="153.91" />
- <Tmax units="K" value="353.64" />
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <eqno value="104" />
- <A value="0.24162" />
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- <Tmin units="K" value="259.89" />
- <Tmax units="K" value="1898" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-15.849" />
- <B value="1204.5" />
- <C value="0.70216" />
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- <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>
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- <eqno value="16" />
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- <E value="-0.0000011783" />
- <Tmin units="K" value="153.91" />
- <Tmax units="K" value="353.64" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <B value="0.9033" />
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- <Tmin units="K" value="353.64" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <A value="-0.012625" />
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- <Tmin units="K" value="153.91" />
- <Tmax units="K" value="500.54" />
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-<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" />
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- <E value="-2.0786E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <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>
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-<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" />
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- <group id="2" value="1" />
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
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- </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" />
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- <Tmax units="K" value="138.7" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- <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" />
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- <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" />
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- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.23671" />
- <B value="-275.05" />
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- <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" >
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- <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" />
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- <Tmin units="K" value="138.7" />
- <Tmax units="K" value="359.21" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="359.21" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <A value="-0.012361" />
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- <Tmin units="K" value="138.7" />
- <Tmax units="K" value="515.47" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
- <eqno value="120" />
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- <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" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="2950000" />
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="914.054" />
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-<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" />
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-<Smiles name="SMILES" value="CC(C)(C)C(C)C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="28" />
-<CompoundID name="Name" value="2-methylheptane" />
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-<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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="164.16" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0010587" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.378" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
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- </LiquidViscosity>
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- </RPPHeatCapacityCp>
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.378" />
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-<Asog name="ASOG" >
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- <group id="2" value="4" />
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="4" />
- <group id="3" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- <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>
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-<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" >
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- <B value="0.25064" />
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="563.65" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="94.76732" />
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="563.67" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="6.899021E+07" />
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- <C value="-1.771662" />
- <D value="1.093723" />
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="548" />
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- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="-7.3817" />
- <B value="976.23" />
- <C value="-0.66335" />
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- <E value="2" />
- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="392.08" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <C value="854.03" />
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="503.15" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="392.08" />
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="541.97" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <A value="950.75" />
- <B value="729.2" />
- <C value="-0.35201" />
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- <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" />
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- <Tmin units="K" value="342.54" />
- <Tmax units="K" value="506" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmin units="K" value="152.6" />
- <Tmax units="K" value="392.08" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="2" value="4" />
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-<Asog name="ASOG" >
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- <group id="2" value="4" />
- <group id="3" value="1" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="4" />
- <group id="3" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- <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>
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- <C value="11.067" />
- <D value="0.0020327" />
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- <Tmin units="K" value="152" />
- <Tmax units="K" value="530" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
- <eqno value="16" />
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- <C value="13.266" />
- <D value="0.000060406" />
- <E value="-2.5661E-08" />
- <Tmin units="K" value="150" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <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" />
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- <E value="-0.0000012186" />
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- <Tmax units="K" value="503.15" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="390.86" />
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- </VaporThermalConductivity>
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- <Tmin units="K" value="152.2" />
- <Tmax units="K" value="540.15" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <E value="3.6234E-07" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <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" >
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- <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" />
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- <group id="2" value="4" />
- <group id="3" value="1" />
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-<UnifacLLE name="UNIFAC-LLE" >
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- </ModifiedUnifac>
-<CAS name="CAS number" value="589-53-7" />
-<Smiles name="SMILES" value="CCCC(C)CCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="31" />
-<CompoundID name="Name" value="3-ethylhexane" />
-<StructureFormula name="Structure" value="CH3CH2CH(C2H5)CH2CH2CH3" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="CCC(CC)CCC" />
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-<CompoundID name="Name" value="2,2-dimethylhexane" />
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.000215228" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.339" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14580" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" />
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-<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" />
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- </RelativeStaticPermittivity>
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.16131" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.347" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15020" />
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-<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" >
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- <D value="0" />
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- <Tmin units="K" value="0" />
- <Tmax units="K" value="9.5" />
- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="563.5" />
- </VaporPressure>
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- <Tmax units="K" value="548.16" />
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="0" />
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- <Tmin units="K" value="0" />
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-<Charge name="Charge" units="_" value="0" />
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-<UnifacLLE name="UNIFAC-LLE" >
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-<Asog name="ASOG" >
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- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="2" />
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="2" />
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- </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>
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-<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" />
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- <D value="0" />
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- <Tmin units="K" value="0" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <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>
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- <C value="12.478" />
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- <Tmin units="K" value="137.68" />
- <Tmax units="K" value="382.58" />
- </LiquidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <Tmin units="K" value="276.75" />
- <Tmax units="K" value="2000" />
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-<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" >
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- <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" />
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- <Tmin units="K" value="272.04" />
- <Tmax units="K" value="382.58" />
- </LiquidThermalConductivity>
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- <eqno value="102" />
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- <Tmin units="K" value="382.58" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.040538" />
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- <E value="-8.5639E-09" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
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- <eqno value="10" />
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- <Tmin units="K" value="272.04" />
- <Tmax units="K" value="553.5" />
- </AntoineVaporPressure>
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- <A value="-4.1397" />
- <B value="-0.011142" />
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- <Tmax units="K" value="382.58" />
- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.16408" />
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- <group id="3" value="2" />
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- <group id="2" value="2" />
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="3" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="2" />
- <group id="3" value="2" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="2" />
- <group id="3" value="2" />
- </ModifiedUnifac>
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <B value="-0.0052793" />
- <C value="0" />
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- <Tmax units="K" value="182" />
- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="0" />
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-<SurfaceTension name="Surface tension" units="N/m" >
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- <Tmin units="K" value="182" />
- <Tmax units="K" value="550" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <Tmin units="K" value="200" />
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- </RPPHeatCapacityCp>
-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
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- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<SpecificGravity name="Specific gravity" units="_" value="0.698238" />
-<Charge name="Charge" units="_" value="0" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="2" />
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- </GCmethod>
-<Umr name="UMR" >
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- <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" />
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-<CAS name="CAS number" value="592-13-2" />
-<Smiles name="SMILES" value="CC(C)CCC(C)C" />
-</compound>
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-<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" />
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="109.95" />
- <B value="-8119.3" />
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- <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" />
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- <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" >
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- <Tmin units="K" value="0" />
- <Tmax units="K" value="562" />
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- </LiquidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <C value="-54.431" />
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- <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" >
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- <D value="-0.00045709" />
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- <Tmin units="K" value="147.05" />
- <Tmax units="K" value="385.12" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="385.12" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="-1200" />
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- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
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- <B value="3143.9" />
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- <Tmin units="K" value="343.14" />
- <Tmax units="K" value="503.77" />
- </AntoineVaporPressure>
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- <eqno value="12" />
- <A value="-3.4713" />
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- </LiquidViscosityRPS>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.470891E-10" />
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-<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" />
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- <group id="4" value="1" />
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- <group id="2" value="3" />
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- </Asog>
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="3" />
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- </Umr>
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- <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" >
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- <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" >
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- <A value="0.45439" />
- <B value="0.24011" />
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- <Tmax units="K" value="568.78" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="93.68625" />
- <B value="-7521.509" />
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- <Tmin units="K" value="272.04" />
- <Tmax units="K" value="568.8" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <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" >
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- <Tmin units="K" value="0" />
- <Tmax units="K" value="568.8" />
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- <C value="12.229" />
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- <E value="-0.000004128" />
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- <Tmax units="K" value="390.88" />
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- <E value="-1.7153E-07" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <Tmax units="K" value="2000" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <Tmin units="K" value="272.04" />
- <Tmax units="K" value="390.88" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmin units="K" value="390.88" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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- <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" />
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- <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" >
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- <A value="-0.064052" />
- <B value="-52.814" />
- <C value="-1.681" />
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- <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" >
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- <B value="-0.0089632" />
- <Tmin units="K" value="272.04" />
- <Tmax units="K" value="390.88" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15973" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <group id="2" value="2" />
- <group id="3" value="2" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="2" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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" >
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- <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" />
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- <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>
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- <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" >
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- <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" >
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- <group id="2" value="2" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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>
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- <Tmax units="K" value="1000" />
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-<Charge name="Charge" units="_" value="0" />
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- <group id="2" value="3" />
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-<Smiles name="SMILES" value="CCC(C)(CC)CC" />
-</compound>
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-<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" />
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="284" />
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- </SecondVirialCoefficient>
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- <B value="1603.5" />
- <C value="0.8804" />
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- <Tmin units="K" value="293.15" />
- <Tmax units="K" value="454" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="454" />
- </LiquidViscosityRPS>
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-<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" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.726041" />
-<Charge name="Charge" units="_" value="0" />
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- <group id="4" value="2" />
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-<Smiles name="SMILES" value="CC(C)(C)C(C)(C)C" />
-</compound>
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.3571" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="461700" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.66643E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="8.039801E+07" />
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- <Tmax units="K" value="397.24" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.712422" />
-<Charge name="Charge" units="_" value="0" />
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- <group id="2" value="2" />
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-<Smiles name="SMILES" value="CC(C)(C)CCC(C)C" />
-</compound>
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-<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" >
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-<LiquidDensity name="Liquid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="143.1127" />
- <B value="-9541.532" />
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- </VaporPressure>
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- <Tmin units="K" value="159.78" />
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- <Tmin units="K" value="0" />
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- </SolidHeatCapacityCp>
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="403.81" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <A value="-6.9748" />
- <B value="1194.1" />
- <C value="-0.75025" />
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- <Tmin units="K" value="159.78" />
- <Tmax units="K" value="460" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="0.0000003308" />
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- <C value="252.52" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="403.81" />
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- <Tmin units="K" value="200" />
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- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <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" >
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- <B value="-0.017458" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.178125" />
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-<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" />
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="436500" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <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" >
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- <Tmax units="K" value="2000" />
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- <B value="1131.8" />
- <C value="0.25767" />
- <D value="-3.4761E-07" />
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- <Tmin units="K" value="240.12" />
- <Tmax units="K" value="419.34" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="3.6575E-07" />
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- <Tmin units="K" value="419.34" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
- <eqno value="16" />
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- <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" />
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- <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" />
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- <Tmin units="K" value="240.12" />
- <Tmax units="K" value="610.05" />
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-<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" >
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- <B value="-0.010538" />
- <Tmin units="K" value="240.12" />
- <Tmax units="K" value="419.34" />
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-<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" >
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- </UnifacVLE>
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-<Asog name="ASOG" >
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- <group id="2" value="4" />
- <group id="4" value="1" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="4" />
- <group id="4" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- <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>
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-<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" />
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- <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" />
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- <C value="11.13" />
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- <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" >
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- <B value="-357.31" />
- <C value="13.013" />
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- <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" >
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- <B value="1.2661" />
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- <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" >
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- <group id="2" value="1" />
- <group id="4" value="2" />
- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
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- <group id="2" value="1" />
- <group id="4" value="2" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="1" />
- <group id="4" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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" />
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- <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" />
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- <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" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <Tmax units="K" value="1000" />
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-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
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- <Tmax units="K" value="444.15" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <Tmax units="K" value="523.04" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.476529E-10" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.743261" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacR name="UNIQUAC r" units="_" value="6.5199" />
-<UniquacQ name="UNIQUAC q" units="_" value="5.544" />
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- </Asog>
-<GCmethod name="PPR78" >
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-<Umr name="UMR" >
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- <group id="3" value="2" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="3" value="2" />
- <group id="4" value="1" />
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-<Smiles name="SMILES" value="CC(C)(C)C(C)C(C)C" />
-</compound>
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-<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" >
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- </SolidDensity>
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- <Tmax units="K" value="574.6" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="136.5701" />
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- <Tmin units="K" value="206.95" />
- <Tmax units="K" value="574.6" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.75823E+07" />
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- <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" />
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- <Tmin units="K" value="18" />
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- <Tmax units="K" value="1500" />
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- <A value="0.30694" />
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- <D value="-20132" />
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- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <C value="-0.33327" />
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- <E value="2" />
- <Tmin units="K" value="206.95" />
- <Tmax units="K" value="459.68" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="5.8808E-07" />
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- <C value="289.62" />
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- <Tmin units="K" value="206.95" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="206.95" />
- <Tmax units="K" value="395.44" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <Tmin units="K" value="395.44" />
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- </VaporThermalConductivity>
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- <A value="-0.0065574" />
- <B value="70.429" />
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- <Tmax units="K" value="555.25" />
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- <A value="8603.1" />
- <B value="793.17" />
- <C value="-0.33044" />
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <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" >
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- <A value="-1.9999" />
- <B value="-0.016657" />
- <Tmin units="K" value="206.95" />
- <Tmax units="K" value="459.68" />
- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17923" />
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- <group id="2" value="1" />
- <group id="4" value="2" />
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- <group id="2" value="1" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="2" value="1" />
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="1" />
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- </Umr>
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- <group id="2" value="1" />
- <group id="4" value="2" />
- </ModifiedUnifac>
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-<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" />
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- <D value="0" />
- <E value="0" />
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- <Tmax units="K" value="171.03" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmax units="K" value="607.5" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <E value="2" />
- <Tmin units="K" value="171.03" />
- <Tmax units="K" value="607.5" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.5207E+07" />
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- <Tmin units="K" value="171.03" />
- <Tmax units="K" value="584.53" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="0" />
- <Tmax units="K" value="607.1" />
- </SolidHeatCapacityCp>
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- <E value="-0.0000014763" />
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- <Tmax units="K" value="414.7" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <E value="-1.7284E-07" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <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" />
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- <C value="-0.67198" />
- <D value="-2.7904E-07" />
- <E value="2" />
- <Tmin units="K" value="171.03" />
- <Tmax units="K" value="486" />
- </LiquidViscosity>
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="192.78" />
- <Tmax units="K" value="473.15" />
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- </RPPHeatCapacityCp>
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-<EnergyLJ name="Lennard Jones energy" units="K" value="260.6966" />
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-<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" />
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- </Asog>
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- <group id="2" value="5" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CC(C)CCCCCC" />
-</compound>
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.724722" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.178944" />
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- </Asog>
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-<Umr name="UMR" >
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- <group id="2" value="5" />
- <group id="3" value="1" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="2216-33-3" />
-<Smiles name="SMILES" value="CCC(C)CCCCC" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="4-methyloctane" />
-<StructureFormula name="Structure" value="CH3(CH2)2CHCH3(CH2)3CH3" />
-<Family name="Family" value="2" />
-<CriticalTemperature name="Critical 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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.179037" />
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- <group id="2" value="5" />
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- </Asog>
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-<Umr name="UMR" >
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- <group id="2" value="5" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="5" />
- <group id="3" value="1" />
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-<CAS name="CAS number" value="2216-34-4" />
-<Smiles name="SMILES" value="CCCC(C)CCCC" />
-</compound>
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-<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" >
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- <B value="-0.0064596" />
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- <D value="0" />
- <E value="0" />
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- </SolidDensity>
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- <Tmin units="K" value="158.25" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="158.25" />
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- </VaporPressure>
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- <Tmin units="K" value="0" />
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- </SolidHeatCapacityCp>
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-</compound>
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-<compound>
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-<CompoundID name="Name" value="2,2-dimethylheptane" />
-<StructureFormula name="Structure" value="CH3C(CH3)2(CH2)4CH3" />
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-<CriticalTemperature name="Critical temperature" units="K" value="577.8" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2350000" />
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="471800" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="8900000" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-</compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="2320000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.258" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="165" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0000151957" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.19248" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.383" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10915" />
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-<HeatOfFormation name="IG heat of formation" units="J/kmol" value="-2.588E+08" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="513420" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-6.2911E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<Charge name="Charge" units="_" value="0" />
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-<compound>
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-<CompoundID name="Name" value="2,2-dimethyloctane" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.197405" />
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-<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" />
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-<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" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.10917" />
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-<compound>
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-<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" />
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-<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" />
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-</compound>
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-<CompoundID name="Name" value="4-methylnonane" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.195426" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.465073" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="185.45" />
- <Tmax units="K" value="610" />
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- <Tmax units="K" value="587.66" />
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- <Tmax units="K" value="550" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1000" />
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- <eqno value="102" />
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- <Tmin units="K" value="438.3" />
- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="587.66" />
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- </RPPHeatCapacityCp>
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-<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" />
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- </Asog>
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="6" />
- <group id="3" value="1" />
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-<Smiles name="SMILES" value="CCCCC(C)CCCC" />
-</compound>
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-<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" >
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- <B value="-0.010385" />
- <C value="0" />
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- </SolidDensity>
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="511.4" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="4.9E+07" />
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- <Tmax units="K" value="491.43" />
- </HeatOfVaporization>
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- <Tmax units="K" value="342.03" />
- </LiquidHeatCapacityCp>
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <Tmin units="K" value="256.58" />
- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
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- <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" >
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- <A value="3.6061E-08" />
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- <C value="-8.4415" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <B value="2696.8" />
- <C value="-49.605" />
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- <Tmax units="K" value="451.5" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="342.03" />
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-<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" />
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- </Asog>
-<Umr name="UMR" >
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- <group id="2" value="2" />
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- </Umr>
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- <group id="2" value="2" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="C/C=C\CCC" />
-</compound>
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-<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" >
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- <C value="0" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <E value="0.0161359" />
- <Tmin units="K" value="140.17" />
- <Tmax units="K" value="490.35" />
- </HeatOfVaporization>
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- <C value="0" />
- <D value="0" />
- <Tmin units="K" value="50" />
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- <Tmax units="K" value="341.02" />
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-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <B value="-758.81" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <B value="-0.32166" />
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- <Tmax units="K" value="490.35" />
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- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
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- <Tmax units="K" value="451.44" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="123.12" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.32659" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.682799" />
-<Charge name="Charge" units="_" value="0" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="0.004891" />
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- </Asog>
-<Umr name="UMR" >
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- <group id="2" value="2" />
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- </Umr>
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- <group id="2" value="2" />
- <group id="6" value="1" />
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-<Smiles name="SMILES" value="C/C=C/CCC" />
-</compound>
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-<compound>
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-<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" >
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- <B value="0.23463" />
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- <Tmin units="K" value="171.45" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="177.7155" />
- <B value="-11137.29" />
- <C value="-23.58923" />
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- <E value="2" />
- <Tmin units="K" value="171.45" />
- <Tmax units="K" value="566.9" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.7062E+07" />
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- <C value="0.41628" />
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- <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" >
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- <A value="-18727" />
- <B value="1711.3" />
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- <Tmin units="K" value="12" />
- <Tmax units="K" value="171.48" />
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- <Tmax units="K" value="454" />
- </LiquidHeatCapacityCp>
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- <B value="-593.77" />
- <C value="13.154" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <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" />
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-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <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" >
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- <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>
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- <eqno value="16" />
- <A value="0.035226" />
- <B value="40.754" />
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- <D value="0.00092297" />
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- <Tmin units="K" value="171.45" />
- <Tmax units="K" value="513.15" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
- <A value="0.000014109" />
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- <C value="610.51" />
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- <Tmin units="K" value="394.41" />
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- </VaporThermalConductivity>
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- <Tmin units="K" value="171.45" />
- <Tmax units="K" value="566.9" />
- </SurfaceTension>
-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <B value="-1050" />
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- <Tmin units="K" value="278.5945" />
- <Tmax units="K" value="448.5945" />
- </RelativeStaticPermittivity>
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- <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" >
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- <Tmax units="K" value="453.52" />
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-<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" >
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- </UnifacVLE>
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-<Asog name="ASOG" >
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- </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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.5716E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
- <eqno value="2" />
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- <B value="-0.0047703" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <Tmin units="K" value="191.91" />
- <Tmax units="K" value="593.1" />
- </VaporPressure>
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- <Tmin units="K" value="191.91" />
- <Tmax units="K" value="593.1" />
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- </SolidHeatCapacityCp>
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- <Tmin units="K" value="191.91" />
- <Tmax units="K" value="475" />
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- <E value="-2.3169E-10" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <D value="37005" />
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- <Tmin units="K" value="297" />
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- </SecondVirialCoefficient>
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- <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>
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- <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" >
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- <B value="-0.01221" />
- <Tmin units="K" value="191.91" />
- <Tmax units="K" value="420.02" />
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-<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" >
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- <group id="2" value="6" />
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- </UnifacVLE>
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-<Asog name="ASOG" >
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- <group id="2" value="6" />
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- </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>
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-<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" >
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- <B value="-0.0032733" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
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- <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" />
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- <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" >
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- <A value="-40578" />
- <B value="-2250300" />
- <C value="33508" />
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- <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>
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- <eqno value="16" />
- <A value="0.067847" />
- <B value="-250.41" />
- <C value="0.40201" />
- <D value="-0.0082828" />
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- <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" />
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- <Tmin units="K" value="465.82" />
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- <A value="-0.0077397" />
- <B value="78.944" />
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- <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" >
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- <A value="-3.5498" />
- <B value="-0.01112" />
- <Tmin units="K" value="223.99" />
- <Tmax units="K" value="523.15" />
- </LiquidViscosityRPS>
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-<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" >
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- </UnifacVLE>
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- <group id="5" value="1" />
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-<Asog name="ASOG" >
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- </Asog>
-<Umr name="UMR" >
- <group id="1" value="1" />
- <group id="2" value="8" />
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- </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" />
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- <B value="-0.009706" />
- <C value="0" />
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- <E value="0" />
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- <Tmax units="K" value="137.42" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- <Tmin units="K" value="137.42" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="85.161" />
- <B value="-6171.1" />
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- <E value="2" />
- <Tmin units="K" value="137.42" />
- <Tmax units="K" value="505" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.397303E+07" />
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- <Tmin units="K" value="137.42" />
- <Tmax units="K" value="505" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
- <eqno value="1" />
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- <Tmin units="K" value="0" />
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- </SolidHeatCapacityCp>
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- <Tmax units="K" value="335.25" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <E value="2" />
- <Tmin units="K" value="137.42" />
- <Tmax units="K" value="335.25" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmin units="K" value="137.42" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
- <eqno value="16" />
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- <Tmax units="K" value="335.25" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="335.25" />
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- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.244178" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<RacketParameter name="Rackett parameter" units="_" value="0.269" />
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-<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" />
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-<Charge name="Charge" units="_" value="0" />
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-<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" >
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- <group id="3" value="1" />
- <group id="6" value="1" />
- </UnifacVLE>
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- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="6" value="1" />
- </Asog>
-<Umr name="UMR" >
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- <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>
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-<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" >
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- <Tmin units="K" value="169.67" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="82.052" />
- <B value="-6388.7" />
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- <E value="2" />
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- <A value="5.794402E+07" />
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- <Tmax units="K" value="560.4" />
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- <eqno value="16" />
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- <eqno value="16" />
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- <E value="2" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="373.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="0.0000013322" />
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- <Tmin units="K" value="169.67" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
- <A value="0.11174" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="5.898296E-10" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="3.027" />
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- <group id="78" value="4" />
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-<Smiles name="SMILES" value="C1=CCCCC1" />
-</compound>
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-<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" />
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="203.36" />
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- <Tmin units="K" value="203.36" />
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- </LiquidViscosity>
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- </RPPHeatCapacityCp>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.304016E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="333.4925" />
-<RacketParameter name="Rackett parameter" units="_" value="0.273" />
-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="143.64" />
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-<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0500314" />
-<SpecificGravity name="Specific gravity" units="_" value="0.759292" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.272354" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="-0.013551" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.272354" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15460" />
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-<Umr name="UMR" >
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- <group id="80" value="1" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="1638-26-2" />
-<Smiles name="SMILES" value="C1(C)(C)CCCC1" />
-</compound>
-
-<compound>
-<LibraryIndex name="Index" value="109" />
-<CompoundID name="Name" value="Cis-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="565.15" />
-<CriticalPressure name="Critical pressure" units="Pa" value="3445050" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.37" />
-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.271" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="372.68" />
-<NormalMeltingPointTemperature name="Melting point" units="K" value="219.26" />
-<TriplePointTemperature name="Triple point temperature" units="K" value="219.26" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="24.1041" />
-<MolecularWeight name="Molecular weight" units="kg/kmol" value="98.1861" />
-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.127822" />
-<AcentricityFactor name="Acentric factor" units="_" value="0.2692" />
-<RadiusOfGyration name="Radius of gyration" units="m" value="3.617E-10" />
-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16160" />
-<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="-1.29453E+08" />
-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="4.58148E+07" />
-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="366142" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1657280" />
-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.28203E+09" />
-<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" >
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- <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" />
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- <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" />
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- <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" >
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- <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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<SpecificGravity name="Specific gravity" units="_" value="0.750406" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.276" />
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- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="3" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="10" value="3" />
- <group id="11" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <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="2532-58-3" />
-<Smiles name="SMILES" value="C1[C@@](C)([H])(C[C@]([H])(C)(C1))" />
-</compound>
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="139.18" />
- <Tmax units="K" value="553" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
- <eqno value="106" />
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- <E value="0.362451" />
- <Tmin units="K" value="139.18" />
- <Tmax units="K" value="553" />
- </HeatOfVaporization>
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- <Tmax units="K" value="133.18" />
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- <Tmax units="K" value="364.88" />
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- <eqno value="16" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <B value="996.91" />
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- <Tmin units="K" value="139.18" />
- <Tmax units="K" value="364.88" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="0.0000007023" />
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- <Tmax units="K" value="1000" />
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-<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" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="-0.017759" />
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-</compound>
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-<compound>
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-<StructureFormula name="Structure" value="(C5H9)CH(CH3)2" />
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-<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" >
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- <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>
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-<Smiles name="SMILES" value="C1CCCC1(C(C)C)" />
-</compound>
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-<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" >
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- <A value="10.333" />
- <B value="-0.0099857" />
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- <Tmin units="K" value="129.35" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="70.30095" />
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- <Tmax units="K" value="585" />
- </VaporPressure>
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- </RPPHeatCapacityCp>
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- <Tmax units="K" value="520" />
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-<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" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.144502" />
-<UniquacR name="UNIQUAC r" units="_" value="5.3937" />
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-<Smiles name="SMILES" value="C1CCCC1(C)(CC)" />
-</compound>
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="16390" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="165.18" />
- <Tmax units="K" value="621" />
- </VaporPressure>
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- <Tmax units="K" value="597.01" />
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- <Tmin units="K" value="14.41" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="184.68" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.789312" />
-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="C1CCCC1(CCCC)" />
-</compound>
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmin units="K" value="239.66" />
- <Tmax units="K" value="392.7" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
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- </RPPHeatCapacityCp>
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- </AntoineVaporPressure>
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-<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" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="C1CCCCC1(C)(C)" />
-</compound>
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
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- </SolidHeatCapacityCp>
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-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.23913" />
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- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <Tmax units="K" value="484.92" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmax units="K" value="402.94" />
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- <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" />
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- <Tmin units="K" value="223.16" />
- <Tmax units="K" value="606.15" />
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-<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" >
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- <C value="-0.39513" />
- <D value="0.000066999" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <B value="3014.3" />
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- <Tmax units="K" value="525.52" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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-<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" />
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-<ApiSrkS2 name="API-SRK s2" units="_" value="0.014432" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2363" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.141645" />
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- <group id="2" value="4" />
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- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="10" value="4" />
- <group id="11" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <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>
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-<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" >
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- <B value="-0.0058139" />
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- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="74" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <A value="0.54418" />
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- <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" />
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- <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" />
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- <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" >
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- <A value="-13403" />
- <B value="1490.6" />
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- <Tmin units="K" value="11.99" />
- <Tmax units="K" value="172.45" />
- </SolidHeatCapacityCp>
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- <B value="95.278" />
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- <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" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <eqno value="104" />
- <A value="0.23992" />
- <B value="-317.9" />
- <C value="-41.61" />
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- <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" />
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- <B value="0.56409" />
- <C value="251.76" />
- <D value="9969.9" />
- <Tmin units="K" value="396.58" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <D value="-0.00075424" />
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- <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" />
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- <B value="0.3596" />
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- <D value="846250" />
- <Tmin units="K" value="396.58" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <A value="-0.013995" />
- <B value="21.416" />
- <C value="-2.9689" />
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- <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" />
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- <C value="-0.42362" />
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- <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" >
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- <A value="-2.4752" />
- <B value="-0.015117" />
- <Tmin units="K" value="184.99" />
- <Tmax units="K" value="396.58" />
- </LiquidViscosityRPS>
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-<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" >
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </UnifacVLE>
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- <group id="1" value="2" />
- <group id="2" value="4" />
- <group id="3" value="2" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <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" >
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- <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" />
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- <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" />
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- <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" >
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- <A value="91638" />
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- <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" />
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- <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" />
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- <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" >
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- <A value="0.0000012434" />
- <B value="0.44274" />
- <C value="472.75" />
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- <Tmin units="K" value="393.24" />
- <Tmax units="K" value="1000" />
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- <Tmin units="K" value="393.24" />
- <Tmax units="K" value="1000" />
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- <A value="-0.0081816" />
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- <Tmax units="K" value="591.15" />
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- <Tmax units="K" value="1500" />
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-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <Tmax units="K" value="529.01" />
- </AntoineVaporPressure>
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-<SpecificGravity name="Specific gravity" units="_" value="0.770374" />
-<Charge name="Charge" units="_" value="0" />
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-<Asog name="ASOG" >
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- </Asog>
-<GCmethod name="PPR78" >
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- </GCmethod>
-<Umr name="UMR" >
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- <group id="2" value="4" />
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-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="78" value="4" />
- <group id="79" value="2" />
- </ModifiedUnifac>
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-</compound>
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-<compound>
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-<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" >
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- <D value="0" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="183.05" />
- <Tmax units="K" value="598" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="6.9382E+07" />
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- <E value="-1.8318" />
- <Tmin units="K" value="183.05" />
- <Tmax units="K" value="598" />
- </HeatOfVaporization>
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- <Tmax units="K" value="171.93" />
- </SolidHeatCapacityCp>
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- <Tmax units="K" value="397.61" />
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.24033" />
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- <C value="-41.842" />
- <D value="-2180.6" />
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- <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" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- </LiquidThermalConductivity>
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- <eqno value="102" />
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- <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" />
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- <Tmax units="K" value="532.48" />
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- <A value="-4.0122" />
- <B value="-0.010989" />
- <Tmin units="K" value="183.07" />
- <Tmax units="K" value="478.4" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </UnifacVLE>
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="10" value="4" />
- <group id="11" value="2" />
- </GCmethod>
-<Umr name="UMR" >
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- <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" />
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- <B value="-0.0058522" />
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- <D value="0" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="185.72" />
- <Tmax units="K" value="576.44" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <B value="-7004.6" />
- <C value="-8.4779" />
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- <E value="2" />
- <Tmin units="K" value="185.72" />
- <Tmax units="K" value="598.15" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="7.1514E+07" />
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- <D value="5.4751" />
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- <Tmin units="K" value="185.72" />
- <Tmax units="K" value="576.44" />
- </HeatOfVaporization>
-<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" >
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- <A value="-15617" />
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- <Tmin units="K" value="19.17" />
- <Tmax units="K" value="173.61" />
- </SolidHeatCapacityCp>
-<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" >
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- <Tmin units="K" value="185.72" />
- <Tmax units="K" value="397.47" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
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- <E value="1.5762E-07" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <A value="0.23973" />
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- <E value="-2319.1" />
- <Tmin units="K" value="299.08" />
- <Tmax units="K" value="2000" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <E value="2" />
- <Tmin units="K" value="185.72" />
- <Tmax units="K" value="397.47" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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-<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" >
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- <Tmax units="K" value="397.47" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <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" />
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- <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" />
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- <B value="-0.015056" />
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- <Tmax units="K" value="397.47" />
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-<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 name="Mathias-Copeman C3" units="_" value="-0.55767" />
-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.2348" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="15980" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.144106" />
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- <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" >
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- <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="624-29-3" />
-<Smiles name="SMILES" value="C1[C@@](C)([H])(CC[C@]([H])(C)(C1))" />
-</compound>
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-<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" />
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- <B value="-0.0043046" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
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- <Tmax units="K" value="236.21" />
- </SolidDensity>
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- <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" />
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- <E value="2" />
- <Tmin units="K" value="236.21" />
- <Tmax units="K" value="587.7" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="5.5648E+07" />
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- <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" >
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- <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" />
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- <Tmax units="K" value="392.51" />
- </LiquidHeatCapacityCp>
-<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" >
- <eqno value="16" />
- <A value="97979" />
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- <C value="13.935" />
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- <E value="1.5056E-07" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <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" />
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- <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" />
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- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmin units="K" value="236.21" />
- <Tmax units="K" value="587.7" />
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- <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>
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- <A value="-3.6989" />
- <B value="-0.011979" />
- <Tmin units="K" value="236.21" />
- <Tmax units="K" value="393.15" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="2" value="4" />
- <group id="3" value="2" />
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <group id="2" value="4" />
- <group id="3" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <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" />
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- <Tmax units="K" value="231.98" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
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- <Tmin units="K" value="231.98" />
- <Tmax units="K" value="629.89" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <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" />
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- <D value="-3.4494" />
- <E value="1.9573" />
- <Tmin units="K" value="231.98" />
- <Tmax units="K" value="629.89" />
- </HeatOfVaporization>
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- <A value="7696.3" />
- <B value="1009" />
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- <E value="-0.0000028006" />
- <Tmin units="K" value="50" />
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- </SolidHeatCapacityCp>
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- <E value="-0.0000015611" />
- <Tmin units="K" value="231.98" />
- <Tmax units="K" value="444.65" />
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- <E value="-1.574E-08" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <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" />
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- <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" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="231.98" />
- <Tmax units="K" value="444.65" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <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" >
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- </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" />
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- <group id="2" value="5" />
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- <group id="4" value="1" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="10" value="5" />
- <group id="11" value="1" />
- <group id="4" value="1" />
- </GCmethod>
-<Umr name="UMR" >
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- <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" />
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-<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>
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- <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" />
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- <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" />
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- <D value="40428" />
- <Tmin units="K" value="434.48" />
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- </VaporThermalConductivity>
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- <eqno value="16" />
- <A value="-0.008518" />
- <B value="41.345" />
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- <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" />
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- </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" />
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-<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" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3232000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.256" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.69347" />
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-</compound>
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-<compound>
-<LibraryIndex name="Index" value="516" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3127000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.252" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.742135" />
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- <Tmin units="K" value="228.42" />
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- </LiquidViscosity>
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-<Smiles name="SMILES" value="c1(C(C)CC)ccccc1" />
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-<CompoundID name="Name" value="Tert-butylbenzene" />
-<StructureFormula name="Structure" value="(C6H5)C(CH3)2CH3" />
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-<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" >
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- <Tmin units="K" value="215.27" />
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- <D value="0" />
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- <eqno value="100" />
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- <Tmin units="K" value="330" />
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- <Tmin units="K" value="215.27" />
- <Tmax units="K" value="442.3" />
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- <Tmin units="K" value="215.27" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
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- <eqno value="10" />
- <A value="20.362" />
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- <C value="-86.505" />
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- <Tmax units="K" value="589.78" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <B value="-0.013801" />
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- <Tmax units="K" value="442.3" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.057317E-10" />
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-<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" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.155605" />
-<UniquacR name="UNIQUAC r" units="_" value="5.9452" />
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-</compound>
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-<CompoundID name="Name" value="O-cymene" />
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-<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" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.0E+07" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmin units="K" value="201.64" />
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-<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" />
-<DipoleMoment name="Dipole moment" units="Coulomb.m" value="1.2E-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="-2.79909E+07" />
-<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="1.301E+08" />
-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="432200" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.37E+07" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.88" />
-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.55802E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
- <eqno value="2" />
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- <B value="-0.0046553" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="83.78" />
- <Tmax units="K" 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" />
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- <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 acentric factor" units="_" value="0.342" />
-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.156604" />
-<UniquacR name="UNIQUAC r" units="_" value="6.0058" />
-<UniquacQ name="UNIQUAC q" units="_" value="4.612" />
-<ApiSrkS2 name="API-SRK s2" units="_" value="0.004533" />
-<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0" />
-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.342" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17110" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.156604" />
-<UnifacVLE name="UNIFAC" >
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-<UnifacLLE name="UNIFAC-LLE" >
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- </Asog>
-<GCmethod name="PPR78" >
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- <group id="7" value="4" />
- <group id="8" value="2" />
- <group id="3" value="1" />
- </GCmethod>
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- <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>
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-<Smiles name="SMILES" value="c1(C(C)C)cc(C)ccc1" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="524" />
-<CompoundID name="Name" value="P-cymene" />
-<StructureFormula name="Structure" value="CH3(C6H4)CH(CH3)2" />
-<Family name="Family" value="10" />
-<CriticalTemperature name="Critical temperature" units="K" value="652" />
-<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>
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- <eqno value="16" />
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- <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" />
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- <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" />
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- <D value="-0.0015047" />
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- <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" />
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- <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" />
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- <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" />
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- <D value="0.000080721" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<RelativeStaticPermittivity name="Relative static permittivity" units="_" >
- <eqno value="120" />
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- <C value="-6.9" />
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- <Tmax units="K" value="441.3722" />
- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
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- <B value="3777.4" />
- <C value="-58.088" />
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- <Tmax units="K" value="581.46" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
- <eqno value="12" />
- <A value="-4.2286" />
- <B value="-0.0093756" />
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- <Tmax units="K" value="522.53" />
- </LiquidViscosityRPS>
-<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.501549" />
-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.876896E-10" />
-<EnergyLJ name="Lennard Jones energy" units="K" value="281.3111" />
-<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="_" 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 volume" units="m3/kmol" value="0.15749" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacVLE>
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- <group id="9" value="4" />
- <group id="11" value="1" />
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-<Asog name="ASOG" >
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- <group id="3" value="1" />
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- <group id="11" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="13" value="1" />
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-<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" />
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-<NormalMeltingPointTemperature name="Melting point" units="K" value="241.91" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.67778E+07" />
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-<Smiles name="SMILES" value="c1(CC)c(CC)cccc1" />
-</compound>
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-<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" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="439500" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <Tmax units="K" value="454.29" />
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-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<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" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="1.154E+09" />
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-</compound>
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-<compound>
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18860" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.886139" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.532E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<SpecificGravity name="Specific gravity" units="_" value="0.894741" />
-<Charge name="Charge" units="_" value="0" />
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- </Umr>
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- <group id="11" value="4" />
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-<Smiles name="SMILES" value="c1(C)c(C)c(C)cc(C)c1" />
-</compound>
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-<compound>
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="676" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmin units="K" value="298.15" />
- <Tmax units="K" value="658.97" />
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- <Tmax units="K" value="473.15" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1500" />
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- <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>
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="613.15" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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-<RacketParameter name="Rackett parameter" units="_" value="0.249" />
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.423" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.15228" />
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- </Umr>
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- <group id="11" value="4" />
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-5.548E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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- <B value="-0.0037546" />
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- <D value="0" />
- <E value="0" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <E value="2" />
- <Tmin units="K" value="256.89" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <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" >
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- <A value="23735" />
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="463.19" />
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- <Tmax units="K" value="1000" />
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- </RPPHeatCapacityCp>
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-<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.0649154" />
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-<Charge name="Charge" units="_" value="0" />
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-</compound>
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-<compound>
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-<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" >
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
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- <Tmin units="K" value="219.52" />
- <Tmax units="K" value="663" />
- </HeatOfVaporization>
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- <Tmin units="K" value="298.15" />
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- <Tmax units="K" value="1500" />
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- <Tmin units="K" value="219.52" />
- <Tmax units="K" value="459.98" />
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- </VaporViscosity>
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- <Tmax units="K" value="459.98" />
- </LiquidThermalConductivity>
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- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- </AntoineVaporPressure>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.535834E-10" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.153715" />
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- </Asog>
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-<compound>
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-<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" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="1500" />
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-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.33624" />
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- <Tmax units="K" value="1500" />
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- <C value="0.18354" />
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- <E value="2" />
- <Tmin units="K" value="210.27" />
- <Tmax units="K" value="461.59" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <B value="0.29591" />
- <C value="752.65" />
- <D value="-7.7443" />
- <Tmin units="K" value="210.27" />
- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmin units="K" value="210.27" />
- <Tmax units="K" value="461.59" />
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- <eqno value="102" />
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- <B value="1.0482" />
- <C value="520.64" />
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- <Tmin units="K" value="461.59" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <eqno value="16" />
- <A value="-0.015347" />
- <B value="66.34" />
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- <Tmax units="K" value="641.07" />
- </SurfaceTension>
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- <C value="-0.46931" />
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- <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" >
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.153864" />
-<UnifacVLE name="UNIFAC" >
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- <group id="1" value="1" />
- <group id="9" value="3" />
- <group id="11" value="2" />
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- <group id="2" value="1" />
- <group id="10" value="3" />
- <group id="11" value="3" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="7" value="3" />
- <group id="8" value="3" />
- <group id="2" value="1" />
- </GCmethod>
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- <group id="10" value="3" />
- <group id="12" value="2" />
- <group id="13" value="1" />
- </Umr>
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- <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" >
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- <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>
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- <C value="11.113" />
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- <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>
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- <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" />
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- <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" />
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- <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>
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- <eqno value="16" />
- <A value="-0.021075" />
- <B value="39.933" />
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- <Tmin units="K" value="206.22" />
- <Tmax units="K" value="642.75" />
- </SurfaceTension>
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- <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="_" 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="0.0648412" />
-<SpecificGravity name="Specific gravity" units="_" value="0.878797" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.42" />
-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.154172" />
-<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="0.42" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17990" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.154172" />
-<UnifacVLE name="UNIFAC" >
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- <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" >
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- <group id="2" value="1" />
- <group id="10" value="3" />
- <group id="11" value="3" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="7" value="3" />
- <group id="8" value="3" />
- <group id="2" value="1" />
- </GCmethod>
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- <group id="10" value="3" />
- <group id="12" value="2" />
- <group id="13" value="1" />
- </Umr>
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- <group id="9" value="3" />
- <group id="11" value="2" />
- <group id="12" value="1" />
- </ModifiedUnifac>
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-<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 name="Standard net heat of combustion" units="J/kmol" value="-5.5516E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
- <eqno value="100" />
- <A value="9.0174" />
- <B value="-0.0059147" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="76.23" />
- <Tmax units="K" value="190.57" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
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- <B value="0.15152" />
- <C value="656" />
- <D value="0.20178" />
- <Tmin units="K" value="190.57" />
- <Tmax units="K" value="654" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="107.4588" />
- <B value="-9508.773" />
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- <D value="6.776919E-06" />
- <E value="2" />
- <Tmin units="K" value="190.57" />
- <Tmax units="K" value="654" />
- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
- <eqno value="106" />
- <A 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" >
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- <A value="214740" />
- <Tmin units="K" value="0" />
- <Tmax units="K" value="656" />
- </SolidHeatCapacityCp>
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- <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" >
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- <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" />
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- <C value="-93.628" />
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- <E value="81753" />
- <Tmin units="K" value="327" />
- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
-<LiquidViscosity name="Liquid viscosity" units="Pa.s" >
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- <A value="-17.301" />
- <B value="1601.4" />
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- <E value="2" />
- <Tmin units="K" value="190.57" />
- <Tmax units="K" value="603.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="7.3681E-08" />
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- <C value="130.94" />
- <D value="-9552" />
- <Tmin units="K" value="190.57" />
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-<CriticalTemperature name="Critical temperature" units="K" value="658" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2860000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="456.53" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0171898" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.413441" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17460" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.09112" />
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-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- <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" />
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-<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" >
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-<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>
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- <group id="3" value="2" />
- <group id="10" value="4" />
- <group id="11" value="2" />
- </Asog>
-<GCmethod name="PPR78" >
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- <group id="3" value="2" />
- <group id="7" value="4" />
- <group id="8" value="2" />
- </GCmethod>
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- <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 melting point" units="J/kmol" value="9710000" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.393" />
-<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="11.236" />
- <B value="-0.0065382" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
- <Tmin units="K" value="75.66" />
- <Tmax units="K" value="189.15" />
- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
- <A value="0.70438" />
- <B value="0.26215" />
- <C value="574.6" />
- <D value="0.2872" />
- <Tmin units="K" value="189.15" />
- <Tmax units="K" value="574.6" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
- <A value="151.9969" />
- <B value="-9958.63" />
- <C value="-19.68914" />
- <D value="0.0000167819" />
- <E value="2" />
- <Tmin units="K" value="189.15" />
- <Tmax units="K" 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" />
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- <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" />
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- <Tmin units="K" value="234.15" />
- <Tmax units="K" value="587" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
- <eqno value="101" />
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- <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" />
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- <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" >
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <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" />
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- <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" >
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- <Tmax units="K" value="421.15" />
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-<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" >
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- <group id="2" value="3" />
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- </UnifacVLE>
-<UnifacLLE name="UNIFAC-LLE" >
- <group id="1" value="2" />
- <group id="2" value="3" />
- <group id="20" value="1" />
- </UnifacLLE>
-<Asog name="ASOG" >
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- <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 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="0.0559243" />
-<SpecificGravity name="Specific gravity" units="_" value="0.821925" />
-<Charge name="Charge" units="_" value="0" />
-<CostaldAcentricFactor name="SRK acentric factor" units="_" value="0.471409" />
-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.140625" />
-<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="0.411976" />
-<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="17410" />
-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.140625" />
-<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="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" />
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- <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" >
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- <A value="77799" />
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- <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" />
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="3690000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.238" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="375.39" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.752347" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.346" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18290" />
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-<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" />
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-</compound>
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-<compound>
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-<CompoundID name="Name" value="2-hexanone" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="1.44559" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="2920000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.251" />
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-<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" >
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- <B value="-0.0062798" />
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- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="565" />
- </VaporPressure>
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- <Tmin units="K" value="221.15" />
- <Tmax units="K" value="564" />
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- <Tmax units="K" value="450" />
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- <Tmax units="K" value="1200" />
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- <Tmax units="K" value="1500" />
- </SecondVirialCoefficient>
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- <Tmin units="K" value="221.15" />
- <Tmax units="K" value="379.45" />
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- <Tmin units="K" value="221.15" />
- <Tmax units="K" value="1000" />
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- <eqno value="16" />
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- <Tmin units="K" value="221.15" />
- <Tmax units="K" value="450" />
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- <eqno value="102" />
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- <Tmin units="K" value="379.45" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <Tmin units="K" value="221.15" />
- <Tmax units="K" value="564" />
- </SurfaceTension>
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- <Tmin units="K" value="273" />
- <Tmax units="K" value="1200" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
- <A value="20.806" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.702327E-10" />
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-<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" />
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-<UniquacR name="UNIQUAC r" units="_" value="4.5952" />
-<UniquacQ name="UNIQUAC q" units="_" value="4.032" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.327309" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.124869" />
-<UnifacVLE name="UNIFAC" >
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- <group id="4" value="1" />
- <group id="19" value="1" />
- </UnifacVLE>
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-<Asog name="ASOG" >
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- <group id="4" value="1" />
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- </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>
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-<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" />
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- <Tmin units="K" value="90.87" />
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- </SolidDensity>
-<LiquidDensity name="Liquid density" units="kmol/m3" >
- <eqno value="105" />
- <A value="0.3783" />
- <B value="0.23231" />
- <C value="620" />
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- <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" />
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- <C value="5.8937" />
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- <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" />
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- <Tmin units="K" value="50" />
- <Tmax units="K" value="227.17" />
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- <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" />
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- <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>
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- <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" />
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- <Tmin units="K" value="184.5" />
- <Tmax units="K" value="492" />
- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <D value="-3.9523E+12" />
- <Tmin units="K" value="441.41" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <eqno value="16" />
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- <Tmax units="K" value="615" />
- </SurfaceTension>
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- <Tmin units="K" value="227.17" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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- <A value="21.348" />
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- <C value="-63.996" />
- <Tmin units="K" value="373" />
- <Tmax units="K" value="553.76" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="492" />
- </LiquidViscosityRPS>
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-<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" />
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- <group id="3" value="2" />
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-<Smiles name="SMILES" value="CC(C)CC(=O)CC(C)C" />
-</compound>
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.095E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
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-<SpecificGravity name="Specific gravity" units="_" value="0.724326" />
-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.142561" />
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-<UniquacQ name="UNIQUAC q" units="_" value="4.568" />
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-<Asog name="ASOG" >
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- </Asog>
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-</compound>
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-<StructureFormula name="Structure" value="CH3CH2CHO" />
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="321.15" />
- </LiquidViscosity>
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- </VaporViscosity>
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- </RPPHeatCapacityCp>
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-<RacketParameter name="Rackett parameter" units="_" value="0.239" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0734076" />
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-<compound>
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-<CompoundID name="Name" value="Butanal" />
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-<Family name="Family" value="25" />
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-<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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="176.75" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.316993" />
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-<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="7.19E+08" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-</compound>
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-<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" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="182" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="18440" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="108.71" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.814463" />
-<Charge name="Charge" units="_" value="0" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3110000" />
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-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
- <eqno value="102" />
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- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
-<SurfaceTension name="Surface tension" units="N/m" >
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- <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" />
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- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
-<AntoineVaporPressure name="Antoine" units="Pa" >
- <eqno value="10" />
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- <Tmax units="K" value="512.29" />
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.739367E-10" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.123708" />
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-<Asog name="ASOG" >
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
- <group id="1" value="1" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCCCCC=O" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Heptanal" />
-<StructureFormula name="Structure" value="CH3(CH2)5CHO" />
-<Family name="Family" value="25" />
-<CriticalTemperature name="Critical temperature" units="K" value="603" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2800000" />
-<CriticalVolume name="Critical 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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="6.244116E+07" />
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- <Tmax units="K" value="596.43" />
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- <Tmax units="K" value="1500" />
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- <B value="-318.17" />
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- <Tmin units="K" value="229.8" />
- <Tmax units="K" value="425.95" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
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- <C value="-56.603" />
- <Tmin units="K" value="364.15" />
- <Tmax units="K" value="535.33" />
- </AntoineVaporPressure>
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-<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" />
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- </Asog>
-<Umr name="UMR" >
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- </Umr>
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- <group id="20" value="1" />
- </ModifiedUnifac>
-<CAS name="CAS number" value="111-71-7" />
-<Smiles name="SMILES" value="CCCCCCC=O" />
-</compound>
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="6.8582" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14450" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </VaporPressure>
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- <Tmax units="K" value="1500" />
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- <Tmax units="K" value="1000" />
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- </ModifiedUnifac>
-<CAS name="CAS number" value="108-20-3" />
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="2380000" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="481200" />
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-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="1.33492" />
-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-4.94716E+09" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="174.89" />
-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.87345" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.77463" />
-<Charge name="Charge" units="_" value="0" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.17041" />
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-<Smiles name="SMILES" value="CCCCOCCCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1406" />
-<CompoundID name="Name" value="Di-sec-butyl ether" />
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-<Family name="Family" value="61" />
-<CriticalTemperature name="Critical temperature" units="K" value="562" />
-<CriticalPressure name="Critical pressure" units="Pa" value="2556000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.269" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="394.2" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="173.15" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0027863" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.171577" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0924" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="501000" />
-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="0" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </VaporPressure>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4400000" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.236" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15370" />
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- </Umr>
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- <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>
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-<compound>
-<LibraryIndex name="Index" value="1409" />
-<CompoundID name="Name" value="Isopropyl butyl ether" />
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-<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" />
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-<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" />
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-<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" >
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-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.329" />
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- </LiquidViscosity>
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-<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" />
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-<compound>
-<LibraryIndex name="Index" value="1411" />
-<CompoundID name="Name" value="Methyl isopropyl ether" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3762000" />
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-<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" />
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-<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" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3200000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.273" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="367.131" />
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-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.130251" />
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-</compound>
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-<compound>
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-<CompoundID name="Name" value="Anisole" />
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-<CriticalTemperature name="Critical temperature" units="K" value="642.15" />
-<CriticalPressure name="Critical pressure" units="Pa" value="4180000" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="235.65" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="2.44662" />
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-</compound>
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-<compound>
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00622415" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.456" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17050" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="441000" />
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- </RelativeStaticPermittivity>
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-<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" />
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-<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="0.456" />
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- </Umr>
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-<Smiles name="SMILES" value="CC(=O)OCC(C)C" />
-</compound>
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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- </VaporPressure>
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- </LiquidViscosity>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4150000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.248" />
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-<Smiles name="SMILES" value="CCCCCCOC(=O)C" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1109" />
-<CompoundID name="Name" value="1-pentanol" />
-<StructureFormula name="Structure" value="CH3(CH2)4OH" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="195.56" />
- <Tmax units="K" value="588.1" />
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- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
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- </AntoineVaporPressure>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.40751E-10" />
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-<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" />
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-<UniquacQ name="UNIQUAC q" units="_" value="4.208" />
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-<Smiles name="SMILES" value="CCCCCO" />
-</compound>
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.0515E+09" />
-<SolidDensity name="Solid density" units="kmol/m3" >
- <eqno value="2" />
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- </SolidDensity>
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="200" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <Tmax units="K" value="448.24" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- </RelativeStaticPermittivity>
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.473307E-10" />
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-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" />
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-<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" />
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- <group id="2" value="2" />
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-<Smiles name="SMILES" value="CCCC(O)C" />
-</compound>
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-<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" />
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- <B value="-0.00826" />
- <C value="0" />
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- <Tmax units="K" value="195" />
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- <B value="0.27569" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <A value="169.4054" />
- <B value="-12535.91" />
- <C value="-21.44821" />
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- <Tmin units="K" value="195" />
- <Tmax units="K" value="575.4" />
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- <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>
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- <eqno value="100" />
- <A value="5555.3" />
- <B value="806.4" />
- <C value="-0.95225" />
- <D value="0.0022801" />
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- </SolidHeatCapacityCp>
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- <eqno value="16" />
- <A value="64512" />
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- <Tmin units="K" value="195" />
- <Tmax units="K" value="453.15" />
- </LiquidViscosity>
-<VaporViscosity name="Vapour viscosity" units="Pa.s" >
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- <A value="0.000000189" />
- <B value="0.70643" />
- <C value="185.92" />
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <eqno value="16" />
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- <Tmin units="K" value="195" />
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- <Tmin units="K" value="195" />
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- <A value="-1715" />
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- <Tmin units="K" value="273" />
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- </RPPHeatCapacityCp>
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- <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" />
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-<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" />
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-<Smiles name="SMILES" value="OCC(C)CC" />
-</compound>
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-<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" />
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- <Tmin units="K" value="328.15" />
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmin units="K" value="298.15" />
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- </VaporPressure>
-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <A value="4.5224E+07" />
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- <Tmin units="K" value="274.2" />
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- <Tmax units="K" value="1500" />
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- <C value="-0.71456" />
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- <Tmin units="K" value="328.15" />
- <Tmax units="K" value="386.25" />
- </LiquidViscosity>
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- <Tmax units="K" value="1000" />
- </VaporViscosity>
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- <Tmin units="K" value="165" />
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- </LiquidThermalConductivity>
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- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
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- <Tmax units="K" value="490.57" />
- </AntoineVaporPressure>
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-<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" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.735646" />
-<Charge name="Charge" units="_" value="0" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.1255" />
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-<UniquacQ name="UNIQUAC q" units="_" value="4.284" />
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-<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" />
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- </ModifiedUnifac>
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-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1114" />
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-<StructureFormula name="Structure" value="CH3(CH2)5OH" />
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-<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" >
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- <A value="9.9912E+07" />
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- <E value="0.22103" />
- <Tmin units="K" value="228.55" />
- <Tmax units="K" value="610.3" />
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- <Tmax units="K" value="200" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.822536" />
-<Charge name="Charge" units="_" value="0" />
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-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="5" />
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-<Smiles name="SMILES" value="CCCCCCO" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="1-heptanol" />
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-<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" />
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-<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" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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- </VaporPressure>
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- </HeatOfVaporization>
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- <Tmax units="K" value="465.1" />
- </LiquidViscosity>
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- </RPPHeatCapacityCp>
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- </RelativeStaticPermittivity>
-<AntoineVaporPressure name="Antoine" units="Pa" >
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="7.086625E-10" />
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-<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" />
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-<Umr name="UMR" >
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- <group id="2" value="6" />
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- </Umr>
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-<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" />
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-</compound>
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-<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" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="3.14785" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19470" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.02848" />
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-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0911676" />
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- </Asog>
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-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="2" value="1" />
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-<Smiles name="SMILES" value="CCCS" />
-</compound>
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-<compound>
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-<CompoundID name="Name" value="Tert-butyl mercaptan" />
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-<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" />
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-<RadiusOfGyration name="Radius of gyration" units="m" value="3.185E-10" />
-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="15790" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="2482000" />
-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.89359" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.80482" />
-<Charge name="Charge" units="_" value="0" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3900000" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="4.75023E-06" />
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-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="101.556" />
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-<SpecificGravity name="Specific gravity" units="_" value="0.83847" />
-<Charge name="Charge" units="_" value="0" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.108751" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <group id="3" value="1" />
- <group id="60" value="1" />
- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CC(C)CS" />
-</compound>
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-<compound>
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-<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" />
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-<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" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="6.031073E-10" />
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-<RacketParameter name="Rackett parameter" units="_" value="0.271" />
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-<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" />
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="3025000" />
-<CriticalVolume name="Critical volume" units="m3/kmol" value="0.412" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="192.62" />
-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.0130959" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3800000" />
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-<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>
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- <eqno value="16" />
- <A value="-0.016747" />
- <B value="16.881" />
- <C value="-2.7667" />
- <D value="-0.00076737" />
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- <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" >
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- <group id="2" value="3" />
- <group id="103" value="1" />
- </UnifacVLE>
-<Umr name="UMR" >
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- <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>
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-<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" >
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- <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" >
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- <B value="0.24674" />
- <C value="557.16" />
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- <Tmin units="K" value="169.2" />
- <Tmax units="K" value="557.15" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <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>
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- <eqno value="16" />
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- <B value="1485.7" />
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- <D value="0.077005" />
- <E value="-0.000088463" />
- <Tmin units="K" value="181.95" />
- <Tmax units="K" value="322.08" />
- </LiquidHeatCapacityCp>
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- <eqno value="16" />
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- <B value="-751.54" />
- <C value="12.969" />
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- <E value="6.4336E-08" />
- <Tmin units="K" value="200" />
- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
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- <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" >
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- <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" >
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- <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" />
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- <B value="7.9978" />
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- <Tmin units="K" value="169.2" />
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- </LiquidThermalConductivity>
-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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- <Tmin units="K" value="365.25" />
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- <Tmax units="K" value="536.73" />
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- <Tmax units="K" value="1000" />
- </RPPHeatCapacityCp>
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- <Tmax units="K" value="495.89" />
- </AntoineVaporPressure>
-<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" >
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- <Tmax units="K" value="365.25" />
- </LiquidViscosityRPS>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.10851" />
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- <group id="2" value="1" />
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- </ModifiedUnifac>
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-<Smiles name="SMILES" value="CCSCC" />
-</compound>
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-<compound>
-<LibraryIndex name="Index" value="1824" />
-<CompoundID name="Name" value="Diethyl disulfide" />
-<StructureFormula name="Structure" value="C2H5SSC2H5" />
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-<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" />
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.346925" />
-<RadiusOfGyration name="Radius of gyration" units="m" value="3.615E-10" />
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-<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" >
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- <B value="-0.0073655" />
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="5360000" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.207156" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="20060" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.05004" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3009350" />
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- <Tmax units="K" value="1500" />
- </IdealGasHeatCapacityCp>
-<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" >
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- <A value="0.30698" />
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- <C value="-117.39" />
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- <Tmax units="K" value="1500" />
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- <B value="1437.8" />
- <C value="-0.35065" />
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- <E value="2" />
- <Tmin units="K" value="187.66" />
- <Tmax units="K" value="469" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="1000" />
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- <Tmax units="K" value="675" />
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- <Tmax units="K" value="649.35" />
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- <Tmax units="K" value="469" />
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.157229" />
-<UnifacVLE name="UNIFAC" >
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- <group id="2" value="2" />
- <group id="103" value="2" />
- </UnifacVLE>
-<Umr name="UMR" >
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- <group id="2" value="2" />
- <group id="103" value="2" />
- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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- <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>
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-<compound>
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-<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" >
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- <B value="-0.0031282" />
- <C value="0" />
- <D value="0" />
- <E value="0" />
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- <Tmax units="K" value="268.2" />
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- <B value="0.31522" />
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- <D value="0.2884" />
- <Tmin units="K" value="268.2" />
- <Tmax units="K" value="689.7" />
- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <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" >
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- <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" >
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- <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" />
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- <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" >
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- <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" >
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- <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" >
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- <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" >
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- <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" >
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- <Tmin units="K" value="473.65" />
- <Tmax units="K" value="1000" />
- </VaporThermalConductivity>
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- <Tmax units="K" value="689.7" />
- </SurfaceTension>
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- <B value="999.61" />
- <C value="-0.67127" />
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- <Tmin units="K" value="273" />
- <Tmax units="K" value="1500" />
- </RPPHeatCapacityCp>
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- <eqno value="10" />
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- <B value="4258.7" />
- <C value="-49.2" />
- <Tmin units="K" value="423.49" />
- <Tmax units="K" value="600.96" />
- </AntoineVaporPressure>
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-<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" />
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-<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.1947" />
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- <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" >
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- <E value="0" />
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- </LiquidDensity>
-<VaporPressure name="Vapour pressure" units="Pa" >
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- <Tmax units="K" value="628.9" />
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-<HeatOfVaporization name="Heat of vaporization" units="J/kmol" >
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- <E value="0" />
- <Tmin units="K" value="183.22" />
- <Tmax units="K" value="628.9" />
- </HeatOfVaporization>
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- <C value="0" />
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- <Tmin units="K" value="50" />
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- </SolidHeatCapacityCp>
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- <Tmax units="K" value="1500" />
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-<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" >
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-<compound>
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-<CriticalTemperature name="Critical temperature" units="K" value="660" />
-<CriticalPressure name="Critical pressure" units="Pa" value="3612000" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="460300" />
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-<UnifacLLE name="UNIFAC-LLE" >
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-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="8030000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.284" />
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-<NormalMeltingPointTemperature name="Melting point" units="K" value="283.65" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="13.3683" />
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-<compound>
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-<CompoundID name="Name" value="Ethylenediamine" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="6290000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.337" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="677.511" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="25200" />
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-<compound>
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-<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" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="17960" />
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-<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" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="321000" />
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-<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.9" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5300000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.262" />
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-<TriplePointTemperature name="Triple point temperature" units="K" value="268.65" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-</compound>
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-<compound>
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-<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" />
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-<AcentricityFactor name="Acentric factor" units="_" value="0.348026" />
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-<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" />
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-<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="9703000" />
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-<RacketParameter name="Rackett parameter" units="_" value="0.208" />
-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="39.59" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.141871" />
-<Charge name="Charge" units="_" value="0" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="5160000" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<CriticalPressure name="Critical pressure" units="Pa" value="3800000" />
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-<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" />
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-<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" >
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-<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" />
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-<Smiles name="SMILES" value="c1c(N(=O)=O)c(N(=O)=O)cc(C)c1" />
-</compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="3400000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.237" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="590" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="3.04164" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="21390" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<DiameterLJ name="Lennard Jones diameter" units="m" value="8.261456E-10" />
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-<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" />
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-<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.135666" />
-<UniquacR name="UNIQUAC r" units="_" value="5.7" />
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-</compound>
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-<compound>
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-<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" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.370051" />
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-</compound>
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-<compound>
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-<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" />
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-<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="-3.2919E+09" />
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- <Tmin units="K" value="353.15" />
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- <Tmax units="K" value="1000" />
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-<SolidDensity name="Solid density" units="kmol/m3" >
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-<VaporPressure name="Vapour pressure" units="Pa" >
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-<StructureFormula name="Structure" value="CH2CHCOOH" />
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-<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" />
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-<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.068927" />
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-<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="19230" />
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-<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" />
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- </SolidHeatCapacityCp>
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- </VaporViscosity>
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-<SpecificGravity name="Specific gravity" units="_" value="1.058208" />
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-<compound>
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-<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" />
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-<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" />
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-</compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4470000" />
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-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="523.15" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="795.501" />
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-<Charge name="Charge" units="_" value="0" />
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-<Smiles name="SMILES" value="c1ccccc1(C(=O)O)" />
-</compound>
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-<CriticalTemperature name="Critical temperature" units="K" value="943.0648" />
-<CriticalPressure name="Critical pressure" units="Pa" value="4492234" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.242627" />
-<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="651.424" />
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-<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0828" />
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-<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="0" />
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-<SpecificGravity name="Specific gravity" units="_" value="1.32293" />
-<Charge name="Charge" units="_" value="0" />
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-<UniquacQ name="UNIQUAC q" units="_" value="2.384" />
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-<Asog name="ASOG" >
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-</compound>
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-<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" />
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-<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" />
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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="-9.67759E+08" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="3670000" />
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-<compound>
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-<compound>
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-<CriticalPressure name="Critical pressure" units="Pa" value="4160000" />
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-<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.246154" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="0.00203612" />
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-<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="469000" />
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-<compound>
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-<CompoundID name="Name" value="Diethylethanolamine" />
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-<CriticalPressure name="Critical pressure" units="Pa" value="2650000" />
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-<TriplePointPressure name="Triple point pressure" units="Pa" value="4.85244" />
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- </RPPHeatCapacityCp>
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-<UniquacQ name="UNIQUAC q" units="_" value="11.416" />
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- </Umr>
-<ModifiedUnifac name="Modified UNIFAC" >
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-</compound>
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-<compound>
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-<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" />
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-<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" />
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-<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" >
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- </VaporPressure>
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- </AntoineVaporPressure>
-<FullerVolume name="Fuller et al. diffusion volume" units="_" value="203.01" />
-<Charge name="Charge" units="_" value="0" />
-<UnifacVLE name="UNIFAC" >
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- </UnifacVLE>
-<CAS name="CAS number" value="542-52-9" />
-<Smiles name="SMILES" value="CCCCOC(=O)OCCCC" />
-</compound>
-
-</compounds>
generated by cgit (git 2.34.1) at 2024-12-19 19:15:48 +0000