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DWSIM Essential Oil Compound Data (JSON)
Raw
alpha-phellandrene.json
{
"Acentric_Factor": 0.43,
"BO_BSW": 0.0,
"BO_GOR": 0.0,
"BO_OilVisc1": 0.0,
"BO_OilVisc2": 0.0,
"BO_OilViscTemp1": 0.0,
"BO_OilViscTemp2": 0.0,
"BO_PNA_A": 0.0,
"BO_PNA_N": 0.0,
"BO_PNA_P": 0.0,
"BO_SGG": 0.0,
"BO_SGO": 0.0,
"CAS_Number": "99-83-2",
"Chao_Seader_Acentricity": 0.43,
"Chao_Seader_Liquid_Molar_Volume": 189.75,
"Chao_Seader_Solubility_Parameter": 6.62,
"Charge": 0,
"ChemicalStructure": "",
"Comments": "",
"CompCreatorStudyFile": "",
"COSMODBName": null,
"Critical_Compressibility": 0.27,
"Critical_Pressure": 2746902.593,
"Critical_Temperature": 657.5800633,
"Critical_Volume": 0.0,
"CurrentDB": "User",
"Dipole_Moment": 0.0,
"Electrolyte_Cp0": 0.0,
"Electrolyte_DelGF": 0.0,
"Electrolyte_DelHF": 0.0,
"EnthalpyOfFusionAtTf": 12.023,
"Formula": "C10H16",
"HVap_A": 280.91261139429446,
"HVap_B": 0.0,
"HVap_C": 0.0,
"HVap_D": 0.0,
"HVap_E": 0.0,
"HVap_TMAX": 0.0,
"HVap_TMIN": 0.0,
"HydrationNumber": 0.0,
"ID": 77153,
"Ideal_Gas_Heat_Capacity_Const_A": -5943715.9553147,
"Ideal_Gas_Heat_Capacity_Const_B": 124018.350074228,
"Ideal_Gas_Heat_Capacity_Const_C": -69.7388803377136,
"Ideal_Gas_Heat_Capacity_Const_D": 0.0136775133262853,
"Ideal_Gas_Heat_Capacity_Const_E": -9.03305923137128E-12,
"IdealgasCpEquation": "5",
"IG_Enthalpy_of_Formation_25C": -709.0740931,
"IG_Entropy_of_Formation_25C": 0.0,
"IG_Gibbs_Energy_of_Formation_25C": 775.283703,
"InChI": "",
"Ion_CpAq_a": 0.0,
"Ion_CpAq_b": 0.0,
"Ion_CpAq_c": 0.0,
"IsBlackOil": false,
"IsCOOLPROPSupported": false,
"IsFPROPSSupported": false,
"IsHydratedSalt": false,
"IsHYPO": 0,
"IsIon": false,
"IsModified": false,
"IsPF": 0,
"IsSalt": false,
"Liquid_Density_Const_A": 0.0,
"Liquid_Density_Const_B": 0.0,
"Liquid_Density_Const_C": 0.0,
"Liquid_Density_Const_D": 0.0,
"Liquid_Density_Const_E": 0.0,
"Liquid_Density_Tmax": 0.0,
"Liquid_Density_Tmin": 0.0,
"Liquid_Heat_Capacity_Const_A": 0.0,
"Liquid_Heat_Capacity_Const_B": 0.0,
"Liquid_Heat_Capacity_Const_C": 0.0,
"Liquid_Heat_Capacity_Const_D": 0.0,
"Liquid_Heat_Capacity_Const_E": 0.0,
"Liquid_Heat_Capacity_Tmax": 0.0,
"Liquid_Heat_Capacity_Tmin": 0.0,
"Liquid_Thermal_Conductivity_Const_A": 0.0,
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"Liquid_Thermal_Conductivity_Const_C": 0.0,
"Liquid_Thermal_Conductivity_Const_D": 0.0,
"Liquid_Thermal_Conductivity_Const_E": 0.0,
"Liquid_Thermal_Conductivity_Tmax": 0.0,
"Liquid_Thermal_Conductivity_Tmin": 0.0,
"Liquid_Viscosity_Const_A": 12338.7424309578,
"Liquid_Viscosity_Const_B": 1171.34724038257,
"Liquid_Viscosity_Const_C": -1.0960842869916E-05,
"Liquid_Viscosity_Const_D": -12349.7409558428,
"Liquid_Viscosity_Const_E": 0.0,
"LiquidDensityEquation": "0",
"LiquidHeatCapacityEquation": "0",
"LiquidThermalConductivityEquation": "0",
"LiquidViscosityEquation": "101",
"Molar_Weight": 136.23,
"MolarVolume_k1i": 0.0,
"MolarVolume_k2i": 0.0,
"MolarVolume_k3i": 0.0,
"MolarVolume_v2i": 0.0,
"MolarVolume_v3i": 0.0,
"Name": "alpha-Phellandrene",
"NBP": null,
"NegativeIon": "",
"NegativeIonStoichCoeff": 0,
"Normal_Boiling_Point": 450.61,
"OriginalDB": "User",
"PC_SAFT_epsilon_k": 0.0,
"PC_SAFT_m": 0.0,
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"PF_MM": null,
"PF_SG": null,
"PF_Tv1": null,
"PF_Tv2": null,
"PF_v1": null,
"PF_v2": null,
"PF_vA": null,
"PF_vB": null,
"PF_Watson_K": null,
"PositiveIon": "",
"PositiveIonStoichCoeff": 0,
"PR_Volume_Translation_Coefficient": 0.0,
"SMILES": "CC1=CCC(C(C)C)C=C1",
"Solid_Density_Const_A": 7.77746852887807,
"Solid_Density_Const_B": -0.005,
"Solid_Density_Const_C": 0.0,
"Solid_Density_Const_D": 0.0,
"Solid_Density_Const_E": 0.0,
"Solid_Density_Tmax": 208.88,
"Solid_Density_Tmin": 0.0,
"Solid_Heat_Capacity_Const_A": 0.0,
"Solid_Heat_Capacity_Const_B": 0.0,
"Solid_Heat_Capacity_Const_C": 0.0,
"Solid_Heat_Capacity_Const_D": 0.0,
"Solid_Heat_Capacity_Const_E": 0.0,
"Solid_Heat_Capacity_Tmax": 208.88,
"Solid_Heat_Capacity_Tmin": 0.0,
"SolidDensityAtTs": 0.0,
"SolidDensityEquation": "2",
"SolidHeatCapacityEquation": "0",
"SolidTs": 0.0,
"SRK_Volume_Translation_Coefficient": 0.0,
"StandardStateMolarVolume": 0.0,
"StoichSum": 0,
"Surface_Tension_Const_A": 0.0,
"Surface_Tension_Const_B": 0.0,
"Surface_Tension_Const_C": 0.0,
"Surface_Tension_Const_D": 0.0,
"Surface_Tension_Const_E": 0.0,
"Surface_Tension_Tmax": 0.0,
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"SurfaceTensionEquation": "",
"TemperatureOfFusion": 208.88,
"UNIQUAC_Q": 0.0,
"UNIQUAC_R": 0.0,
"Vapor_Pressure_Constant_A": 69.098937848879,
"Vapor_Pressure_Constant_B": -6056.99236341041,
"Vapor_Pressure_Constant_C": -2.93509460419366,
"Vapor_Pressure_Constant_D": -26.3806143944371,
"Vapor_Pressure_Constant_E": 0.0,
"Vapor_Pressure_TMAX": 0.0,
"Vapor_Pressure_TMIN": 0.0,
"Vapor_Thermal_Conductivity_Const_A": 0.0,
"Vapor_Thermal_Conductivity_Const_B": 0.0,
"Vapor_Thermal_Conductivity_Const_C": 0.0,
"Vapor_Thermal_Conductivity_Const_D": 0.0,
"Vapor_Thermal_Conductivity_Const_E": 0.0,
"Vapor_Thermal_Conductivity_Tmax": 0.0,
"Vapor_Thermal_Conductivity_Tmin": 0.0,
"Vapor_Viscosity_Const_A": 0.0,
"Vapor_Viscosity_Const_B": 0.0,
"Vapor_Viscosity_Const_C": 0.0,
"Vapor_Viscosity_Const_D": 0.0,
"Vapor_Viscosity_Const_E": 0.0,
"Vapor_Viscosity_Tmax": 0.0,
"Vapor_Viscosity_Tmin": 0.0,
"VaporizationEnthalpyEquation": "",
"VaporPressureEquation": "101",
"VaporThermalConductivityEquation": "",
"VaporViscosityEquation": "",
"Z_Rackett": 0.27,
"Elements": {
"C": 10,
"H": 16
},
"MODFACGroups": {
"1": "3",
"3": "1",
"6": "1",
"78": "1",
"79": "1",
"8": "1"
},
"NISTMODFACGroups": {},
"UNIFACGroups": {
"1": "3",
"2": "1",
"3": "2",
"6": "1",
"8": "1"
},
"FullerDiffusionVolume": 0.0,
"LennardJonesDiameter": 0.0,
"LennardJonesEnergy": 0.0,
"Parachor": 0.0,
"Tag": "",
"ExtraProperties": {},
"COSTALD_SRK_Acentric_Factor": 0.0,
"COSTALD_Characteristic_Volume": 0.0,
"IsSolid": false,
"ChemSepFamily": 1000
}
Raw
alpha-vetivone.json
{
"Acentric_Factor": 0.76,
"BO_BSW": 0.0,
"BO_GOR": 0.0,
"BO_OilVisc1": 0.0,
"BO_OilVisc2": 0.0,
"BO_OilViscTemp1": 0.0,
"BO_OilViscTemp2": 0.0,
"BO_PNA_A": 0.0,
"BO_PNA_N": 0.0,
"BO_PNA_P": 0.0,
"BO_SGG": 0.0,
"BO_SGO": 0.0,
"CAS_Number": "15764-04-2",
"Chao_Seader_Acentricity": 0.0,
"Chao_Seader_Liquid_Molar_Volume": 0.0,
"Chao_Seader_Solubility_Parameter": 0.0,
"Charge": 0,
"ChemicalStructure": "",
"Comments": "",
"CompCreatorStudyFile": "",
"COSMODBName": null,
"Critical_Compressibility": 0.23,
"Critical_Pressure": 2137.40569,
"Critical_Temperature": 891.6739406,
"Critical_Volume": 0.733,
"CurrentDB": "User",
"Dipole_Moment": 0.0,
"Electrolyte_Cp0": 0.0,
"Electrolyte_DelGF": 0.0,
"Electrolyte_DelHF": 0.0,
"EnthalpyOfFusionAtTf": 15.534,
"Formula": "C15H22O",
"HVap_A": -3.1912261102579054,
"HVap_B": 0.0,
"HVap_C": 0.0,
"HVap_D": 0.0,
"HVap_E": 0.0,
"HVap_TMAX": 0.0,
"HVap_TMIN": 0.0,
"HydrationNumber": 0.0,
"ID": 88843,
"Ideal_Gas_Heat_Capacity_Const_A": -111787.080996174,
"Ideal_Gas_Heat_Capacity_Const_B": 1622.74295389509,
"Ideal_Gas_Heat_Capacity_Const_C": -1.22660876508736,
"Ideal_Gas_Heat_Capacity_Const_D": 0.000413286799342327,
"Ideal_Gas_Heat_Capacity_Const_E": 1.39522405022868E-12,
"IdealgasCpEquation": "5",
"IG_Enthalpy_of_Formation_25C": -1107.84090107569,
"IG_Entropy_of_Formation_25C": 0.0,
"IG_Gibbs_Energy_of_Formation_25C": 355.784195450469,
"InChI": "InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15-/m0/s1",
"Ion_CpAq_a": 0.0,
"Ion_CpAq_b": 0.0,
"Ion_CpAq_c": 0.0,
"IsBlackOil": false,
"IsCOOLPROPSupported": false,
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"Liquid_Density_Const_A": 0.0,
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"Liquid_Heat_Capacity_Const_D": 0.0,
"Liquid_Heat_Capacity_Const_E": 0.0,
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"Liquid_Thermal_Conductivity_Const_A": 0.0,
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"Liquid_Thermal_Conductivity_Const_D": 0.0,
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"Liquid_Thermal_Conductivity_Tmax": 0.0,
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"Liquid_Viscosity_Const_A": 0.0,
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"LiquidDensityEquation": "0",
"LiquidHeatCapacityEquation": "0",
"LiquidThermalConductivityEquation": "0",
"LiquidViscosityEquation": "0",
"Molar_Weight": 218.33,
"MolarVolume_k1i": 0.0,
"MolarVolume_k2i": 0.0,
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"MolarVolume_v3i": 0.0,
"Name": "alpha-Vetivone",
"NBP": null,
"NegativeIon": "",
"NegativeIonStoichCoeff": 0,
"Normal_Boiling_Point": 651.88,
"OriginalDB": "User",
"PC_SAFT_epsilon_k": 0.0,
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"PositiveIon": "",
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"SMILES": "CC(C)=C1CCC2=CC(=O)CC(C)C2(C)C1",
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"Solid_Heat_Capacity_Tmax": 382.41,
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"SolidDensityEquation": "0",
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"SRK_Volume_Translation_Coefficient": 0.0,
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"StoichSum": 0,
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"SurfaceTensionEquation": "",
"TemperatureOfFusion": 382.41,
"UNIQUAC_Q": 0.0,
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"Vapor_Pressure_Constant_A": 0.0,
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"Vapor_Pressure_TMAX": 0.0,
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"Vapor_Thermal_Conductivity_Tmax": 0.0,
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"Vapor_Viscosity_Const_A": 0.0,
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"Vapor_Viscosity_Const_C": 0.0,
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"Vapor_Viscosity_Const_E": 0.0,
"Vapor_Viscosity_Tmax": 0.0,
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"VaporizationEnthalpyEquation": "",
"VaporPressureEquation": "0",
"VaporThermalConductivityEquation": "",
"VaporViscosityEquation": "",
"Z_Rackett": 0.0,
"Elements": {},
"MODFACGroups": {
"1": "4",
"19": "1",
"70": "1",
"78": "3",
"79": "1",
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"80": "1"
},
"NISTMODFACGroups": {},
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"FullerDiffusionVolume": 0.0,
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"Parachor": 0.0,
"Tag": "",
"ExtraProperties": {},
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"COSTALD_Characteristic_Volume": 0.0,
"IsSolid": false
}
Raw
Biomass.json
{
"Acentric_Factor": 0.5,
"BO_BSW": 0.0,
"BO_GOR": 0.0,
"BO_OilVisc1": 0.0,
"BO_OilVisc2": 0.0,
"BO_OilViscTemp1": 0.0,
"BO_OilViscTemp2": 0.0,
"BO_PNA_A": 0.0,
"BO_PNA_N": 0.0,
"BO_PNA_P": 0.0,
"BO_SGG": 0.0,
"BO_SGO": 0.0,
"CAS_Number": "",
"Chao_Seader_Acentricity": 0.0,
"Chao_Seader_Liquid_Molar_Volume": 0.0,
"Chao_Seader_Solubility_Parameter": 0.0,
"Charge": 0,
"ChemicalStructure": "",
"Comments": "",
"CompCreatorStudyFile": "",
"COSMODBName": null,
"Critical_Compressibility": 0.0,
"Critical_Pressure": 10000000000.0,
"Critical_Temperature": 9000.0,
"Critical_Volume": 0.0,
"CurrentDB": "User",
"Dipole_Moment": 0.0,
"Electrolyte_Cp0": 0.0,
"Electrolyte_DelGF": 0.0,
"Electrolyte_DelHF": 0.0,
"EnthalpyOfFusionAtTf": 0.0,
"Formula": "X",
"HVap_A": 0.0,
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"HVap_C": 0.0,
"HVap_D": 0.0,
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"HVap_TMAX": 0.0,
"HVap_TMIN": 0.0,
"HydrationNumber": 0.0,
"ID": 1942405272,
"Ideal_Gas_Heat_Capacity_Const_A": 0.0,
"Ideal_Gas_Heat_Capacity_Const_B": 0.0,
"Ideal_Gas_Heat_Capacity_Const_C": 0.0,
"Ideal_Gas_Heat_Capacity_Const_D": 0.0,
"Ideal_Gas_Heat_Capacity_Const_E": 0.0,
"IdealgasCpEquation": "",
"IG_Enthalpy_of_Formation_25C": -1440.764,
"IG_Entropy_of_Formation_25C": 0.0,
"IG_Gibbs_Energy_of_Formation_25C": -23.8548,
"InChI": "",
"Ion_CpAq_a": 0.0,
"Ion_CpAq_b": 0.0,
"Ion_CpAq_c": 0.0,
"IsBlackOil": false,
"IsCOOLPROPSupported": false,
"IsFPROPSSupported": false,
"IsHydratedSalt": false,
"IsHYPO": 0,
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"IsPF": 0,
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"Liquid_Density_Const_A": 0.0,
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"Liquid_Density_Tmax": 0.0,
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"Liquid_Heat_Capacity_Const_A": 0.0,
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"Liquid_Heat_Capacity_Const_E": 0.0,
"Liquid_Heat_Capacity_Tmax": 0.0,
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"Liquid_Thermal_Conductivity_Const_A": 0.0,
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"Liquid_Thermal_Conductivity_Const_E": 0.0,
"Liquid_Thermal_Conductivity_Tmax": 0.0,
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"Liquid_Viscosity_Const_A": 0.0,
"Liquid_Viscosity_Const_B": 0.0,
"Liquid_Viscosity_Const_C": 0.0,
"Liquid_Viscosity_Const_D": 0.0,
"Liquid_Viscosity_Const_E": 0.0,
"LiquidDensityEquation": "",
"LiquidHeatCapacityEquation": "",
"LiquidThermalConductivityEquation": "",
"LiquidViscosityEquation": "",
"Molar_Weight": 226.64,
"MolarVolume_k1i": 0.0,
"MolarVolume_k2i": 0.0,
"MolarVolume_k3i": 0.0,
"MolarVolume_v2i": 0.0,
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"Name": "BIOMASS",
"NBP": 7000.0,
"NegativeIon": "",
"NegativeIonStoichCoeff": 0,
"Normal_Boiling_Point": 7000.0,
"OriginalDB": "User",
"PC_SAFT_epsilon_k": 0.0,
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"PF_MM": null,
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"PF_Watson_K": null,
"PositiveIon": "",
"PositiveIonStoichCoeff": 0,
"PR_Volume_Translation_Coefficient": 0.0,
"SMILES": "",
"Solid_Density_Const_A": 0.0,
"Solid_Density_Const_B": 0.0,
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"Solid_Density_Const_D": 0.0,
"Solid_Density_Const_E": 0.0,
"Solid_Density_Tmax": 0.0,
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Raw
citronellal.json
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Raw
elemicin.json
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Raw
elemol.json
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Raw
geraniol.json
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Raw
khusimol.json
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Raw
limonene.json
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Raw
nerol.json
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Raw
zizanoic_acid.json
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"Solid_Heat_Capacity_Tmin": 0.0,
"SolidDensityAtTs": 0.0,
"SolidDensityEquation": "0",
"SolidHeatCapacityEquation": "0",
"SolidTs": 0.0,
"SRK_Volume_Translation_Coefficient": 0.0,
"StandardStateMolarVolume": 0.0,
"StoichSum": 0,
"Surface_Tension_Const_A": 0.0,
"Surface_Tension_Const_B": 0.0,
"Surface_Tension_Const_C": 0.0,
"Surface_Tension_Const_D": 0.0,
"Surface_Tension_Const_E": 0.0,
"Surface_Tension_Tmax": 0.0,
"Surface_Tension_Tmin": 0.0,
"SurfaceTensionEquation": "",
"TemperatureOfFusion": 469.34,
"UNIQUAC_Q": 0.0,
"UNIQUAC_R": 0.0,
"Vapor_Pressure_Constant_A": 0.0,
"Vapor_Pressure_Constant_B": 0.0,
"Vapor_Pressure_Constant_C": 0.0,
"Vapor_Pressure_Constant_D": 0.0,
"Vapor_Pressure_Constant_E": 0.0,
"Vapor_Pressure_TMAX": 0.0,
"Vapor_Pressure_TMIN": 0.0,
"Vapor_Thermal_Conductivity_Const_A": 0.0,
"Vapor_Thermal_Conductivity_Const_B": 0.0,
"Vapor_Thermal_Conductivity_Const_C": 0.0,
"Vapor_Thermal_Conductivity_Const_D": 0.0,
"Vapor_Thermal_Conductivity_Const_E": 0.0,
"Vapor_Thermal_Conductivity_Tmax": 0.0,
"Vapor_Thermal_Conductivity_Tmin": 0.0,
"Vapor_Viscosity_Const_A": 0.0,
"Vapor_Viscosity_Const_B": 0.0,
"Vapor_Viscosity_Const_C": 0.0,
"Vapor_Viscosity_Const_D": 0.0,
"Vapor_Viscosity_Const_E": 0.0,
"Vapor_Viscosity_Tmax": 0.0,
"Vapor_Viscosity_Tmin": 0.0,
"VaporizationEnthalpyEquation": "",
"VaporPressureEquation": "0",
"VaporThermalConductivityEquation": "",
"VaporViscosityEquation": "",
"Z_Rackett": 0.0,
"Elements": {},
"MODFACGroups": {
"1": "2",
"42": "1",
"7": "1",
"78": "5",
"79": "3",
"80": "2"
},
"NISTMODFACGroups": {},
"UNIFACGroups": {},
"FullerDiffusionVolume": 0.0,
"LennardJonesDiameter": 0.0,
"LennardJonesEnergy": 0.0,
"Parachor": 0.0,
"Tag": "",
"ExtraProperties": {},
"COSTALD_SRK_Acentric_Factor": 0.0,
"COSTALD_Characteristic_Volume": 0.0,
"IsSolid": false
}
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