1,3-butadiene.json

{
    "LibraryIndex": {
        "name": "Index",
        "value": [
            303.0
        ]
    },
    "CompoundID": {
        "name": "Name",
        "value": [
            "1,3-butadiene"
        ]
    },
    "StructureFormula": {
        "name": "Structure",
        "value": [
            "CH2CHCHCH2"
        ]
    },
    "Family": {
        "name": "Family",
        "value": [
            14.0
        ]
    },
    "CriticalTemperature": {
        "name": "Critical temperature",
        "units": "K",
        "value": [
            425.0
        ]
    },
    "CriticalPressure": {
        "name": "Critical pressure",
        "units": "Pa",
        "value": [
            4320000.0
        ]
    },
    "CriticalVolume": {
        "name": "Critical volume",
        "units": "m3/kmol",
        "value": [
            0.221
        ]
    },
    "CriticalCompressibility": {
        "name": "Critical compressibility factor",
        "units": "_",
        "value": [
            0.27
        ]
    },
    "NormalBoilingPointTemperature": {
        "name": "Normal boiling point",
        "units": "K",
        "value": [
            268.62
        ]
    },
    "NormalMeltingPointTemperature": {
        "name": "Melting point",
        "units": "K",
        "value": [
            164.25
        ]
    },
    "TriplePointTemperature": {
        "name": "Triple point temperature",
        "units": "K",
        "value": [
            164.25
        ]
    },
    "TriplePointPressure": {
        "name": "Triple point pressure",
        "units": "Pa",
        "value": [
            69.1989
        ]
    },
    "MolecularWeight": {
        "name": "Molecular weight",
        "units": "kg/kmol",
        "value": [
            54.09044
        ]
    },
    "LiquidVolumeAtNormalBoilingPoint": {
        "name": "Liquid molar volume at normal boiling point",
        "units": "m3/kmol",
        "value": [
            0.08804
        ]
    },
    "AcentricityFactor": {
        "name": "Acentric factor",
        "units": "_",
        "value": [
            0.195
        ]
    },
    "RadiusOfGyration": {
        "name": "Radius of gyration",
        "units": "m",
        "value": [
            2.602e-10
        ]
    },
    "SolubilityParameter": {
        "name": "Solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14460.0
        ]
    },
    "DipoleMoment": {
        "name": "Dipole moment",
        "units": "Coulomb.m",
        "value": [
            0.0
        ]
    },
    "VanDerWaalsVolume": {
        "name": "Van der Waals volume",
        "units": "m3/kmol",
        "value": [
            0.04082
        ]
    },
    "VanDerWaalsArea": {
        "name": "Van der Waals area",
        "units": "m2/kmol",
        "value": [
            588000000.0
        ]
    },
    "HeatOfFormation": {
        "name": "IG heat of formation",
        "units": "J/kmol",
        "value": [
            109240000.0
        ]
    },
    "GibbsEnergyOfFormation": {
        "name": "IG Gibbs energy of formation",
        "units": "J/kmol",
        "value": [
            149720000.0
        ]
    },
    "AbsEntropy": {
        "name": "IG absolute entropy",
        "units": "J/kmol/K",
        "value": [
            278890.0
        ]
    },
    "HeatOfFusionAtMeltingPoint": {
        "name": "Heat of fusion at melting point",
        "units": "J/kmol",
        "value": [
            7984000.0
        ]
    },
    "MatthiasCopemanC1": {
        "name": "Mathias-Copeman C1",
        "units": "_",
        "value": [
            0.78024
        ]
    },
    "HeatOfCombustion": {
        "name": "Standard net heat of combustion LHV",
        "units": "J/kmol",
        "value": [
            -2409000000.0
        ]
    },
    "SolidDensity": {
        "name": "Solid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "2"
        },
        "A": {
            "value": "17.877"
        },
        "B": {
            "value": "-5.0524E-16"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "9.5"
        }
    },
    "LiquidDensity": {
        "name": "Liquid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "105"
        },
        "A": {
            "value": "1.3314"
        },
        "B": {
            "value": "0.28213"
        },
        "C": {
            "value": "425"
        },
        "D": {
            "value": "0.30137"
        },
        "Tmin": {
            "units": "K",
            "value": "164.2"
        },
        "Tmax": {
            "units": "K",
            "value": "413.1"
        }
    },
    "VaporPressure": {
        "name": "Vapour pressure",
        "units": "Pa",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "64.81816"
        },
        "B": {
            "value": "-4314.788"
        },
        "C": {
            "value": "-6.766483"
        },
        "D": {
            "value": "8.589719E-06"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "164"
        },
        "Tmax": {
            "units": "K",
            "value": "425.1"
        }
    },
    "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"
        }
    },
    "SolidHeatCapacityCp": {
        "name": "Solid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "100"
        },
        "A": {
            "value": "-6476.2"
        },
        "B": {
            "value": "813.54"
        },
        "C": {
            "value": "1.359"
        },
        "D": {
            "value": "-0.057544"
        },
        "E": {
            "value": "0.00024886"
        },
        "Tmin": {
            "units": "K",
            "value": "15"
        },
        "Tmax": {
            "units": "K",
            "value": "164.24"
        }
    },
    "LiquidHeatCapacityCp": {
        "name": "Liquid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "88166"
        },
        "B": {
            "value": "583.44"
        },
        "C": {
            "value": "1.8231"
        },
        "D": {
            "value": "0.030118"
        },
        "E": {
            "value": "-0.000025695"
        },
        "Tmin": {
            "units": "K",
            "value": "164.24"
        },
        "Tmax": {
            "units": "K",
            "value": "350"
        }
    },
    "IdealGasHeatCapacityCp": {
        "name": "Ideal gas heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "38238.49"
        },
        "B": {
            "value": "-511.235"
        },
        "C": {
            "value": "12.39338"
        },
        "D": {
            "value": "-0.000121482"
        },
        "E": {
            "value": "4.39211E-08"
        },
        "Tmin": {
            "units": "K",
            "value": "80"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "SecondVirialCoefficient": {
        "name": "Second virial coefficient",
        "units": "m3/kmol",
        "eqno": {
            "value": "104"
        },
        "A": {
            "value": "0.12533"
        },
        "B": {
            "value": "-119.09"
        },
        "C": {
            "value": "-9.668"
        },
        "D": {
            "value": "379.91"
        },
        "E": {
            "value": "-922.02"
        },
        "Tmin": {
            "units": "K",
            "value": "169"
        },
        "Tmax": {
            "units": "K",
            "value": "2000"
        }
    },
    "LiquidViscosity": {
        "name": "Liquid viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "12.653"
        },
        "B": {
            "value": "-139.12"
        },
        "C": {
            "value": "-3.6735"
        },
        "D": {
            "value": "-0.0000014093"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "250"
        },
        "Tmax": {
            "units": "K",
            "value": "400"
        }
    },
    "VaporViscosity": {
        "name": "Vapour viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "3.4426E-07"
        },
        "B": {
            "value": "0.6407"
        },
        "C": {
            "value": "174.17"
        },
        "D": {
            "value": "-2393.4"
        },
        "Tmin": {
            "units": "K",
            "value": "164.25"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "LiquidThermalConductivity": {
        "name": "Liquid thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.096853"
        },
        "B": {
            "value": "19.016"
        },
        "C": {
            "value": "-1.4201"
        },
        "D": {
            "value": "0.00020099"
        },
        "E": {
            "value": "-0.0000029536"
        },
        "Tmin": {
            "units": "K",
            "value": "164.25"
        },
        "Tmax": {
            "units": "K",
            "value": "386.43"
        }
    },
    "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": "164.25"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "SurfaceTension": {
        "name": "Surface tension",
        "units": "N/m",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.017149"
        },
        "B": {
            "value": "-4.9201"
        },
        "C": {
            "value": "-2.6201"
        },
        "D": {
            "value": "-0.0017212"
        },
        "E": {
            "value": "-0.0000040904"
        },
        "Tmin": {
            "units": "K",
            "value": "164.25"
        },
        "Tmax": {
            "units": "K",
            "value": "411.28"
        }
    },
    "RPPHeatCapacityCp": {
        "name": "Ideal gas heat capacity (RPP)",
        "units": "J/kmol/K",
        "eqno": {
            "value": "100"
        },
        "A": {
            "value": "29990"
        },
        "B": {
            "value": "42.279"
        },
        "C": {
            "value": "0.68619"
        },
        "D": {
            "value": "-0.0010286"
        },
        "E": {
            "value": "4.4241E-07"
        },
        "Tmin": {
            "units": "K",
            "value": "50"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "AntoineVaporPressure": {
        "name": "Antoine",
        "units": "Pa",
        "eqno": {
            "value": "10"
        },
        "A": {
            "value": "20.853"
        },
        "B": {
            "value": "2221.4"
        },
        "C": {
            "value": "-30.643"
        },
        "Tmin": {
            "units": "K",
            "value": "255.37"
        },
        "Tmax": {
            "units": "K",
            "value": "381"
        }
    },
    "LiquidViscosityRPS": {
        "name": "Liquid viscosity (RPS)",
        "units": "Pa.s",
        "eqno": {
            "value": "13"
        },
        "A": {
            "value": "-4.2847"
        },
        "B": {
            "value": "-0.019089"
        },
        "C": {
            "value": "0.000012468"
        },
        "Tmin": {
            "units": "K",
            "value": "250"
        },
        "Tmax": {
            "units": "K",
            "value": "400"
        }
    },
    "COSTALDVolume": {
        "name": "COSTLD characteristic volume (V*)",
        "units": "m3/kmol",
        "value": [
            0.2202
        ]
    },
    "DiameterLJ": {
        "name": "Lennard Jones diameter",
        "units": "m",
        "value": [
            5.429242e-10
        ]
    },
    "EnergyLJ": {
        "name": "Lennard Jones energy",
        "units": "K",
        "value": [
            249.0071
        ]
    },
    "RacketParameter": {
        "name": "Rackett parameter",
        "units": "_",
        "value": [
            0.2713
        ]
    },
    "FullerVolume": {
        "name": "Fuller et al. diffusion volume",
        "units": "_",
        "value": [
            77.46
        ]
    },
    "MatthiasCopemanC2": {
        "name": "Mathias-Copeman C2",
        "units": "_",
        "value": [
            0.03369
        ]
    },
    "Parachor": {
        "name": "Parachor",
        "units": "kg0.25.m3/s0.5/kmol",
        "value": [
            0.0297
        ]
    },
    "SpecificGravity": {
        "name": "Specific gravity",
        "units": "_",
        "value": [
            0.619744
        ]
    },
    "Charge": {
        "name": "Charge",
        "units": "_",
        "value": [
            0.0
        ]
    },
    "CostaldAcentricFactor": {
        "name": "SRK acentric factor",
        "units": "_",
        "value": [
            0.19336
        ]
    },
    "WilsonVolume": {
        "name": "Wilson volume",
        "units": "m3/kmol",
        "value": [
            0.0830243
        ]
    },
    "UniquacR": {
        "name": "UNIQUAC r",
        "units": "_",
        "value": [
            2.6908
        ]
    },
    "UniquacQ": {
        "name": "UNIQUAC q",
        "units": "_",
        "value": [
            2.352
        ]
    },
    "ApiSrkS2": {
        "name": "API-SRK s2",
        "units": "_",
        "value": [
            -0.009137
        ]
    },
    "MatthiasCopemanC3": {
        "name": "Mathias-Copeman C3",
        "units": "_",
        "value": [
            -0.29204
        ]
    },
    "ChaoSeaderAcentricFactor": {
        "name": "Chao-Seader acentric factor",
        "units": "_",
        "value": [
            0.2028
        ]
    },
    "ChaoSeaderSolubilityParameter": {
        "name": "Chao-Seader solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            14195.77
        ]
    },
    "ChaoSeaderLiquidVolume": {
        "name": "Chao-Seader liquid volume",
        "units": "m3/kmol",
        "value": [
            0.088
        ]
    },
    "UnifacVLE": {
        "name": "UNIFAC",
        "group": {
            "id": "5",
            "value": "2"
        }
    },
    "UnifacLLE": {
        "name": "UNIFAC-LLE",
        "group": {
            "id": "5",
            "value": "2"
        }
    },
    "Asog": {
        "name": "ASOG",
        "group": {
            "id": "5",
            "value": "2"
        }
    },
    "GCmethod": {
        "name": "PPR78",
        "group": [
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "18",
                "value": "2"
            }
        ]
    },
    "Umr": {
        "name": "UMR",
        "group": {
            "id": "5",
            "value": "2"
        }
    },
    "ModifiedUnifac": {
        "name": "Modified UNIFAC",
        "group": {
            "id": "5",
            "value": "2"
        }
    },
    "CAS": {
        "name": "CAS number",
        "value": [
            "106-99-0"
        ]
    },
    "Smiles": {
        "name": "SMILES",
        "value": [
            "C=CC=C"
        ]
    }
}