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Diffstat (limited to 'chemsep1.xml')
| -rw-r--r-- | chemsep1.xml | 94686 |
1 files changed, 0 insertions, 94686 deletions
diff --git a/chemsep1.xml b/chemsep1.xml deleted file mode 100644 index 547e246..0000000 --- a/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" > - <eqno value="104" /> - <A value="0.043047" /> - <B value="-17.122" /> - <C value="0.11732" /> - <D value="-0.34143" /> - <E value="0.30384" /> - <Tmin units="K" value="118.15" /> - <Tmax units="K" value="248.15" /> - </SecondVirialCoefficient> -<LiquidViscosity name="Liquid viscosity" units="Pa.s" > - <eqno value="101" /> - <A value="-72.336" /> - <B value="813.48" /> - <C value="12.687" /> - <D value="-0.00033062" /> - <E value="2" /> - <Tmin units="K" value="59.15" /> - <Tmax units="K" value="130" /> - </LiquidViscosity> -<VaporViscosity name="Vapour viscosity" units="Pa.s" > - <eqno value="102" /> - <A value="0.000001592" /> - <B value="0.48975" /> - <C value="123.45" /> - <D value="-829.58" /> - <Tmin units="K" value="80" /> - <Tmax units="K" value="2000" /> - </VaporViscosity> -<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > - <eqno value="16" /> - <A value="-0.21199" /> - <B value="-16.311" /> - <C value="-0.23057" /> - <D value="-0.0076197" /> - <E value="0.0000025018" /> - <Tmin units="K" value="75" /> - <Tmax units="K" value="125" /> - </LiquidThermalConductivity> -<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > - <eqno value="102" /> - <A value="0.0003511" /> - <B value="0.76492" /> - <C value="16.071" /> - <D value="1084.4" /> - <Tmin units="K" value="70" /> - <Tmax units="K" value="2000" /> - </VaporThermalConductivity> -<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > - <eqno value="4" /> - <A value="29236" /> - <B value="-3.8558" /> - <C value="0.012307" /> - <D value="-0.0000048402" /> - <Tmin units="K" value="50" /> - <Tmax units="K" value="1500" /> - </RPPHeatCapacityCp> -<RelativeStaticPermittivity name="Relative static permittivity" units="_" > - <eqno value="1" /> - <A value="1" /> - <Tmin units="K" value="100" /> - <Tmax units="K" value="1500" /> - </RelativeStaticPermittivity> -<AntoineVaporPressure name="Antoine" units="Pa" > - <eqno value="10" /> - <A value="20.72" /> - <B value="765.88" /> - <C value="4.6692" /> - <Tmin units="K" value="80" /> - <Tmax units="K" value="119" /> - </AntoineVaporPressure> -<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > - <eqno value="13" /> - <A value="-6.8411" /> - <B value="-0.020116" /> - <C value="-0.000025724" /> - <Tmin units="K" value="59.15" /> - <Tmax units="K" value="130" /> - </LiquidViscosityRPS> -<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.09147" /> -<DiameterLJ name="Lennard Jones diameter" units="m" value="3.711E-10" /> -<EnergyLJ name="Lennard Jones energy" units="K" value="78.6" /> -<RacketParameter name="Rackett parameter" units="_" value="0.29056" /> -<FullerVolume name="Fuller et al. diffusion volume" units="_" value="19.7" /> -<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00105" /> -<SpecificGravity name="Specific gravity" units="_" value="0.879574" /> -<Charge name="Charge" units="_" value="0" /> -<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.00787976" /> -<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0329147" /> -<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.00787976" /> -<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="12749.8" /> -<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0329147" /> -<CAS name="CAS number" value="132259-10-0" /> -</compound> - -<compound> -<LibraryIndex name="Index" value="914" /> -<CompoundID name="Name" value="Argon" /> -<StructureFormula name="Structure" value="Ar" /> -<Family name="Family" value="74" /> -<CriticalTemperature name="Critical temperature" units="K" value="150.86" /> -<CriticalPressure name="Critical pressure" units="Pa" value="4898000" /> -<CriticalVolume name="Critical volume" units="m3/kmol" value="0.07457" /> -<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.291" /> -<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="87.27" /> -<NormalMeltingPointTemperature name="Melting point" units="K" value="83.8039" /> -<TriplePointTemperature name="Triple point temperature" units="K" value="83.8" /> -<TriplePointPressure name="Triple point pressure" units="Pa" value="68906.1" /> -<MolecularWeight name="Molecular weight" units="kg/kmol" value="39.948" /> -<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0291" /> -<AcentricityFactor name="Acentric factor" units="_" value="-0.002" /> -<RadiusOfGyration name="Radius of gyration" units="m" value="0" /> -<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="14138.3" /> -<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> -<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0168" /> -<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="2.67E+08" /> -<HeatOfFormation name="IG heat of formation" units="J/kmol" value="0" /> -<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="0" /> -<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="154732" /> -<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1184900" /> -<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.52483" /> -<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> -<SolidDensity name="Solid density" units="kmol/m3" > - <eqno value="2" /> - <A value="44.333" /> - <B value="-1.8037E-15" /> - <Tmin units="K" value="0" /> - <Tmax units="K" value="9.5" /> - </SolidDensity> -<LiquidDensity name="Liquid density" units="kmol/m3" > - <eqno value="105" /> - <A value="3.803" /> - <B value="0.286" /> - <C value="150.86" /> - <D value="0.2984" /> - <Tmin units="K" value="83.78" /> - <Tmax units="K" value="150.86" /> - </LiquidDensity> -<VaporPressure name="Vapour pressure" units="Pa" > - <eqno value="101" /> - <A value="44.369" /> - <B value="-1126.1" /> - <C value="-4.5688" /> - <D value="0.000062339" /> - <E value="2" /> - <Tmin units="K" value="78.65" /> - <Tmax units="K" value="150.86" /> - </VaporPressure> -<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > - <eqno value="106" /> - <A value="7981000" /> - <B value="0.099752" /> - <C value="0.32009" /> - <D value="-0.11898" /> - <E value="0.031141" /> - <Tmin units="K" value="83.78" /> - <Tmax units="K" value="147.33" /> - </HeatOfVaporization> -<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > - <eqno value="16" /> - <A value="46085" /> - <B value="-1304.5" /> - <C value="21.195" /> - <D value="-0.015382" /> - <E value="0.000033063" /> - <Tmin units="K" value="83.8" /> - <Tmax units="K" value="135" /> - </LiquidHeatCapacityCp> -<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > - <eqno value="16" /> - <A value="20786" /> - <B value="0" /> - <C value="0" /> - <D value="0" /> - <E value="0" /> - <Tmin units="K" value="50" /> - <Tmax units="K" value="1500" /> - </IdealGasHeatCapacityCp> -<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > - <eqno value="104" /> - <A value="0.037508" /> - <B value="-15.054" /> - <C value="-0.081999" /> - <D value="0.018532" /> - <E value="-0.011981" /> - <Tmin units="K" value="75.4" /> - <Tmax units="K" value="773.15" /> - </SecondVirialCoefficient> -<LiquidViscosity name="Liquid viscosity" units="Pa.s" > - <eqno value="101" /> - <A value="-99.903" /> - <B value="1347.5" /> - <C value="17.615" /> - <D value="-0.00032893" /> - <E value="2" /> - <Tmin units="K" value="84.1" /> - <Tmax units="K" value="150" /> - </LiquidViscosity> -<VaporViscosity name="Vapour viscosity" units="Pa.s" > - <eqno value="102" /> - <A value="0.0000010023" /> - <B value="0.5922" /> - <C value="85.563" /> - <D value="238.26" /> - <Tmin units="K" value="50" /> - <Tmax units="K" value="2000" /> - </VaporViscosity> -<LiquidThermalConductivity name="Liquid thermal conductivity" units="W/m/K" > - <eqno value="16" /> - <A value="-0.30397" /> - <B value="-0.82999" /> - <C value="-0.71462" /> - <D value="-0.00039294" /> - <E value="-0.000012209" /> - <Tmin units="K" value="80" /> - <Tmax units="K" value="150" /> - </LiquidThermalConductivity> -<VaporThermalConductivity name="Vapour thermal conductivity" units="W/m/K" > - <eqno value="102" /> - <A value="0.00013095" /> - <B value="0.81923" /> - <C value="-122.33" /> - <D value="13993" /> - <Tmin units="K" value="90" /> - <Tmax units="K" value="2000" /> - </VaporThermalConductivity> -<SurfaceTension name="Surface tension" units="N/m" > - <eqno value="16" /> - <A value="-0.0029464" /> - <B value="165.33" /> - <C value="-8.8347" /> - <D value="0.058394" /> - <E value="-0.00030536" /> - <Tmin units="K" value="83.78" /> - <Tmax units="K" value="147.33" /> - </SurfaceTension> -<RPPHeatCapacityCp name="Ideal gas heat capacity (RPP)" units="J/kmol/K" > - <eqno value="100" /> - <A value="20786" /> - <B value="0" /> - <C value="0" /> - <D value="0" /> - <E value="0" /> - <Tmin units="K" value="50" /> - <Tmax units="K" value="1000" /> - </RPPHeatCapacityCp> -<RelativeStaticPermittivity name="Relative static permittivity" units="_" > - <eqno value="1" /> - <A value="1.000513" /> - <Tmin units="K" value="100" /> - <Tmax units="K" value="1500" /> - </RelativeStaticPermittivity> -<AntoineVaporPressure name="Antoine" units="Pa" > - <eqno value="10" /> - <A value="20.673" /> - <B value="804.37" /> - <C value="0.74965" /> - <Tmin units="K" value="90.84" /> - <Tmax units="K" value="135" /> - </AntoineVaporPressure> -<LiquidViscosityRPS name="Liquid viscosity (RPS)" units="Pa.s" > - <eqno value="13" /> - <A value="-6.9431" /> - <B value="-0.0071879" /> - <C value="-0.000089817" /> - <Tmin units="K" value="84.1" /> - <Tmax units="K" value="150" /> - </LiquidViscosityRPS> -<COSTALDVolume name="COSTLD characteristic volume (V*)" units="m3/kmol" value="0.07541" /> -<DiameterLJ name="Lennard Jones diameter" units="m" value="3.454841E-10" /> -<EnergyLJ name="Lennard Jones energy" units="K" value="115.745" /> -<FullerVolume name="Fuller et al. diffusion volume" units="_" value="16.2" /> -<MatthiasCopemanC2 name="Mathias-Copeman C2" units="_" value="-0.47531" /> -<Parachor name="Parachor" units="kg0.25.m3/s0.5/kmol" value="0.00961" /> -<SpecificGravity name="Specific gravity" units="_" value="1.37018" /> -<Charge name="Charge" units="_" value="0" /> -<CostaldAcentricFactor name="SRK acentric factor" units="_" value="-0.0092" /> -<WilsonVolume name="Wilson volume" units="m3/kmol" value="0.0285865" /> -<UniquacR name="UNIQUAC r" units="_" value="1.1074" /> -<UniquacQ name="UNIQUAC q" units="_" value="1.068" /> -<ApiSrkS2 name="API-SRK s2" units="_" value="-0.011721" /> -<MatthiasCopemanC3 name="Mathias-Copeman C3" units="_" value="0.97237" /> -<ChaoSeaderAcentricFactor name="Chao-Seader acentric factor" units="_" value="-0.002" /> -<ChaoSeaderSolubilityParameter name="Chao-Seader solubility parameter" units="J0.5/m1.5" value="14138.3" /> -<ChaoSeaderLiquidVolume name="Chao-Seader liquid volume" units="m3/kmol" value="0.0285865" /> -<GCmethod name="PPR78" > - <group id="24" value="1" /> - </GCmethod> -<Umr name="UMR" > - <group id="201" value="1" /> - </Umr> -<CAS name="CAS number" value="7440-37-1" /> -<Smiles name="SMILES" value="[Ar]" /> -</compound> - -<compound> -<LibraryIndex name="Index" value="922" /> -<CompoundID name="Name" value="Bromine" /> -<StructureFormula name="Structure" value="BrBr" /> -<Family name="Family" value="74" /> -<CriticalTemperature name="Critical temperature" units="K" value="584.15" /> -<CriticalPressure name="Critical pressure" units="Pa" value="1.03E+07" /> -<CriticalVolume name="Critical volume" units="m3/kmol" value="0.135" /> -<CriticalCompressibility name="Critical compressibility factor" units="_" value="0.286" /> -<NormalBoilingPointTemperature name="Normal boiling point" units="K" value="331.9" /> -<NormalMeltingPointTemperature name="Melting point" units="K" value="265.9" /> -<TriplePointTemperature name="Triple point temperature" units="K" value="265.85" /> -<TriplePointPressure name="Triple point pressure" units="Pa" value="5853.37" /> -<MolecularWeight name="Molecular weight" units="kg/kmol" value="159.808" /> -<LiquidVolumeAtNormalBoilingPoint name="Liquid molar volume at normal boiling point" units="m3/kmol" value="0.0514795" /> -<AcentricityFactor name="Acentric factor" units="_" value="0.128997" /> -<RadiusOfGyration name="Radius of gyration" units="m" value="9.69E-11" /> -<SolubilityParameter name="Solubility parameter" units="J0.5/m1.5" value="23590" /> -<DipoleMoment name="Dipole moment" units="Coulomb.m" value="0" /> -<VanDerWaalsVolume name="Van der Waals volume" units="m3/kmol" value="0.0288" /> -<VanDerWaalsArea name="Van der Waals area" units="m2/kmol" value="4.18E+08" /> -<HeatOfFormation name="IG heat of formation" units="J/kmol" value="3.091E+07" /> -<GibbsEnergyOfFormation name="IG Gibbs energy of formation" units="J/kmol" value="3140000" /> -<AbsEntropy name="IG absolute entropy" units="J/kmol/K" value="245350" /> -<HeatOfFusionAtMeltingPoint name="Heat of fusion at melting point" units="J/kmol" value="1.057E+07" /> -<MatthiasCopemanC1 name="Mathias-Copeman C1" units="_" value="0.68333" /> -<HeatOfCombustion name="Standard net heat of combustion" units="J/kmol" value="0" /> -<SolidDensity name="Solid density" units="kmol/m3" > - <eqno value="2" /> - <A value="25.7" /> - <B value="1.8384E-08" /> - <Tmin units="K" value="79.15" /> - <Tmax units="K" value="88.65" /> - </SolidDensity> -<LiquidDensity name="Liquid density" units="kmol/m3" > - <eqno value="105" /> - <A value="2.0603" /> - <B value="0.28982" /> - <C value="584.15" /> - <D value="0.28948" /> - <Tmin units="K" value="265.85" /> - <Tmax units="K" value="584.15" /> - </LiquidDensity> -<VaporPressure name="Vapour pressure" units="Pa" > - <eqno value="101" /> - <A value="63.657" /> - <B value="-5321.6" /> - <C value="-6.3199" /> - <D value="0.0000054412" /> - <E value="2" /> - <Tmin units="K" value="265.15" /> - <Tmax units="K" value="584.15" /> - </VaporPressure> -<HeatOfVaporization name="Heat of vaporization" units="J/kmol" > - <eqno value="106" /> - <A value="3.8419E+07" /> - <B value="-0.26282" /> - <C value="2.1808" /> - <D value="-2.7529" /> - <E value="1.1823" /> - <Tmin units="K" value="265.85" /> - <Tmax units="K" value="584.15" /> - </HeatOfVaporization> -<SolidHeatCapacityCp name="Solid heat capacity" units="J/kmol/K" > - <eqno value="100" /> - <A value="-8018.8" /> - <B value="1284.8" /> - <C value="-11.519" /> - <D value="0.046329" /> - <E value="-0.000065817" /> - <Tmin units="K" value="15" /> - <Tmax units="K" value="265.9" /> - </SolidHeatCapacityCp> -<LiquidHeatCapacityCp name="Liquid heat capacity" units="J/kmol/K" > - <eqno value="16" /> - <A value="75351" /> - <B value="-4.87E+07" /> - <C value="54033" /> - <D value="102.73" /> - <E value="0.43775" /> - <Tmin units="K" value="265.9" /> - <Tmax units="K" value="331.9" /> - </LiquidHeatCapacityCp> -<IdealGasHeatCapacityCp name="Ideal gas heat capacity" units="J/kmol/K" > - <eqno value="16" /> - <A value="35000" /> - <B value="-410" /> - <C value="8.5" /> - <D value="-0.00016" /> - <E value="-0.00000001" /> - <Tmin units="K" value="50" /> - <Tmax units="K" value="1500" /> - </IdealGasHeatCapacityCp> -<SecondVirialCoefficient name="Second virial coefficient" units="m3/kmol" > - <eqno value="104" /> - <A value="0.073884" /> - <B value="-101.75" /> - 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