2,3-dimethylhexane.json

{
    "LibraryIndex": {
        "name": "Index",
        "value": [
            33.0
        ]
    },
    "CompoundID": {
        "name": "Name",
        "value": [
            "2,3-dimethylhexane"
        ]
    },
    "StructureFormula": {
        "name": "Structure",
        "value": [
            "CH3CH(CH3)CH(CH3)CH2CH2CH3"
        ]
    },
    "Family": {
        "name": "Family",
        "value": [
            4.0
        ]
    },
    "CriticalTemperature": {
        "name": "Critical temperature",
        "units": "K",
        "value": [
            563.4
        ]
    },
    "CriticalPressure": {
        "name": "Critical pressure",
        "units": "Pa",
        "value": [
            2630000.0
        ]
    },
    "CriticalVolume": {
        "name": "Critical volume",
        "units": "m3/kmol",
        "value": [
            0.4682
        ]
    },
    "CriticalCompressibility": {
        "name": "Critical compressibility factor",
        "units": "_",
        "value": [
            0.263
        ]
    },
    "NormalBoilingPointTemperature": {
        "name": "Normal boiling point",
        "units": "K",
        "value": [
            388.76
        ]
    },
    "MolecularWeight": {
        "name": "Molecular weight",
        "units": "kg/kmol",
        "value": [
            114.2285
        ]
    },
    "LiquidVolumeAtNormalBoilingPoint": {
        "name": "Liquid molar volume at normal boiling point",
        "units": "m3/kmol",
        "value": [
            0.16131
        ]
    },
    "AcentricityFactor": {
        "name": "Acentric factor",
        "units": "_",
        "value": [
            0.347
        ]
    },
    "RadiusOfGyration": {
        "name": "Radius of gyration",
        "units": "m",
        "value": [
            4.363e-10
        ]
    },
    "SolubilityParameter": {
        "name": "Solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            15020.0
        ]
    },
    "DipoleMoment": {
        "name": "Dipole moment",
        "units": "Coulomb.m",
        "value": [
            0.0
        ]
    },
    "VanDerWaalsVolume": {
        "name": "Van der Waals volume",
        "units": "m3/kmol",
        "value": [
            0.0886999
        ]
    },
    "VanDerWaalsArea": {
        "name": "Van der Waals area",
        "units": "m2/kmol",
        "value": [
            1232000000.0
        ]
    },
    "HeatOfFormation": {
        "name": "IG heat of formation",
        "units": "J/kmol",
        "value": [
            -213886000.0
        ]
    },
    "GibbsEnergyOfFormation": {
        "name": "IG Gibbs energy of formation",
        "units": "J/kmol",
        "value": [
            15020600.0
        ]
    },
    "AbsEntropy": {
        "name": "IG absolute entropy",
        "units": "J/kmol/K",
        "value": [
            451960.0
        ]
    },
    "HeatOfFusionAtMeltingPoint": {
        "name": "Heat of fusion at melting point",
        "units": "J/kmol",
        "value": [
            0.0
        ]
    },
    "MatthiasCopemanC1": {
        "name": "Mathias-Copeman C1",
        "units": "_",
        "value": [
            1.0586
        ]
    },
    "HeatOfCombustion": {
        "name": "Standard net heat of combustion LHV",
        "units": "J/kmol",
        "value": [
            -5071760000.0
        ]
    },
    "SolidDensity": {
        "name": "Solid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "2"
        },
        "A": {
            "value": "7.46"
        },
        "B": {
            "value": "-2.5002E-16"
        },
        "C": {
            "value": "0"
        },
        "D": {
            "value": "0"
        },
        "E": {
            "value": "0"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "9.5"
        }
    },
    "LiquidDensity": {
        "name": "Liquid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "105"
        },
        "A": {
            "value": "0.48655"
        },
        "B": {
            "value": "0.24924"
        },
        "C": {
            "value": "563.43"
        },
        "D": {
            "value": "0.24533"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "563.42"
        }
    },
    "VaporPressure": {
        "name": "Vapour pressure",
        "units": "Pa",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "106.31"
        },
        "B": {
            "value": "-8083.9"
        },
        "C": {
            "value": "-12.636"
        },
        "D": {
            "value": "0.000008991"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "563.5"
        }
    },
    "HeatOfVaporization": {
        "name": "Heat of vaporization",
        "units": "J/kmol",
        "eqno": {
            "value": "106"
        },
        "A": {
            "value": "5.5877E+07"
        },
        "B": {
            "value": "0.44475"
        },
        "C": {
            "value": "0.4503"
        },
        "D": {
            "value": "-0.98905"
        },
        "E": {
            "value": "0.49662"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "548.16"
        }
    },
    "SolidHeatCapacityCp": {
        "name": "Solid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "1"
        },
        "A": {
            "value": "223200"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "563.4"
        }
    },
    "LiquidHeatCapacityCp": {
        "name": "Liquid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-256410"
        },
        "B": {
            "value": "53.354"
        },
        "C": {
            "value": "11.988"
        },
        "D": {
            "value": "0.00458"
        },
        "E": {
            "value": "-0.0000045457"
        },
        "Tmin": {
            "units": "K",
            "value": "138.5"
        },
        "Tmax": {
            "units": "K",
            "value": "388.76"
        }
    },
    "IdealGasHeatCapacityCp": {
        "name": "Ideal gas heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "55247"
        },
        "B": {
            "value": "-379.2"
        },
        "C": {
            "value": "12.913"
        },
        "D": {
            "value": "0.00048944"
        },
        "E": {
            "value": "-1.5722E-07"
        },
        "Tmin": {
            "units": "K",
            "value": "200"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "SecondVirialCoefficient": {
        "name": "Second virial coefficient",
        "units": "m3/kmol",
        "eqno": {
            "value": "104"
        },
        "A": {
            "value": "0.27351"
        },
        "B": {
            "value": "-363.66"
        },
        "C": {
            "value": "-49.524"
        },
        "D": {
            "value": "-11049"
        },
        "E": {
            "value": "21772"
        },
        "Tmin": {
            "units": "K",
            "value": "281.7"
        },
        "Tmax": {
            "units": "K",
            "value": "1799.7"
        }
    },
    "LiquidViscosity": {
        "name": "Liquid viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "8.0389"
        },
        "B": {
            "value": "480.9"
        },
        "C": {
            "value": "-3.1555"
        },
        "D": {
            "value": "0.0000074225"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "400"
        }
    },
    "VaporViscosity": {
        "name": "Vapour viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "4.4497E-07"
        },
        "B": {
            "value": "0.56168"
        },
        "C": {
            "value": "244.71"
        },
        "D": {
            "value": "41.585"
        },
        "Tmin": {
            "units": "K",
            "value": "388.76"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "LiquidThermalConductivity": {
        "name": "Liquid thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.0041864"
        },
        "B": {
            "value": "-133.36"
        },
        "C": {
            "value": "-0.65326"
        },
        "D": {
            "value": "-0.003975"
        },
        "E": {
            "value": "8.3867E-07"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "388.76"
        }
    },
    "VaporThermalConductivity": {
        "name": "Vapour thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "0.000025619"
        },
        "B": {
            "value": "1.1862"
        },
        "C": {
            "value": "-177.9"
        },
        "D": {
            "value": "153600"
        },
        "Tmin": {
            "units": "K",
            "value": "152"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "SurfaceTension": {
        "name": "Surface tension",
        "units": "N/m",
        "eqno": {
            "value": "106"
        },
        "A": {
            "value": "0.05024"
        },
        "B": {
            "value": "1.1882"
        },
        "C": {
            "value": "0"
        },
        "D": {
            "value": "0"
        },
        "E": {
            "value": "0"
        },
        "Tmin": {
            "units": "K",
            "value": "0"
        },
        "Tmax": {
            "units": "K",
            "value": "563.5"
        }
    },
    "RPPHeatCapacityCp": {
        "name": "Ideal gas heat capacity (RPP)",
        "units": "J/kmol/K",
        "eqno": {
            "value": "100"
        },
        "A": {
            "value": "-29882"
        },
        "B": {
            "value": "839.62"
        },
        "C": {
            "value": "-0.40575"
        },
        "D": {
            "value": "-0.000028435"
        },
        "E": {
            "value": "6.5601E-08"
        },
        "Tmin": {
            "units": "K",
            "value": "200"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "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"
        }
    },
    "AntoineVaporPressure": {
        "name": "Antoine",
        "units": "Pa",
        "eqno": {
            "value": "10"
        },
        "A": {
            "value": "21.01"
        },
        "B": {
            "value": "3204.6"
        },
        "C": {
            "value": "-50.852"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "563.5"
        }
    },
    "LiquidViscosityRPS": {
        "name": "Liquid viscosity (RPS)",
        "units": "Pa.s",
        "eqno": {
            "value": "12"
        },
        "A": {
            "value": "-4.8925"
        },
        "B": {
            "value": "-0.0092431"
        },
        "Tmin": {
            "units": "K",
            "value": "272.04"
        },
        "Tmax": {
            "units": "K",
            "value": "388.76"
        }
    },
    "COSTALDVolume": {
        "name": "COSTLD characteristic volume (V*)",
        "units": "m3/kmol",
        "value": [
            0.486848
        ]
    },
    "DiameterLJ": {
        "name": "Lennard Jones diameter",
        "units": "m",
        "value": [
            7.196288e-10
        ]
    },
    "EnergyLJ": {
        "name": "Lennard Jones energy",
        "units": "K",
        "value": [
            300.3107
        ]
    },
    "RacketParameter": {
        "name": "Rackett parameter",
        "units": "_",
        "value": [
            0.263
        ]
    },
    "FullerVolume": {
        "name": "Fuller et al. diffusion volume",
        "units": "_",
        "value": [
            168.78
        ]
    },
    "MatthiasCopemanC2": {
        "name": "Mathias-Copeman C2",
        "units": "_",
        "value": [
            -0.50585
        ]
    },
    "Parachor": {
        "name": "Parachor",
        "units": "kg0.25.m3/s0.5/kmol",
        "value": [
            0.0607317
        ]
    },
    "SpecificGravity": {
        "name": "Specific gravity",
        "units": "_",
        "value": [
            0.715524
        ]
    },
    "Charge": {
        "name": "Charge",
        "units": "_",
        "value": [
            0.0
        ]
    },
    "CostaldAcentricFactor": {
        "name": "SRK acentric factor",
        "units": "_",
        "value": [
            0.347
        ]
    },
    "WilsonVolume": {
        "name": "Wilson volume",
        "units": "m3/kmol",
        "value": [
            0.16131
        ]
    },
    "UniquacR": {
        "name": "UNIQUAC r",
        "units": "_",
        "value": [
            5.847
        ]
    },
    "UniquacQ": {
        "name": "UNIQUAC q",
        "units": "_",
        "value": [
            4.928
        ]
    },
    "ApiSrkS2": {
        "name": "API-SRK s2",
        "units": "_",
        "value": [
            -0.002424
        ]
    },
    "MatthiasCopemanC3": {
        "name": "Mathias-Copeman C3",
        "units": "_",
        "value": [
            1.0396
        ]
    },
    "ChaoSeaderAcentricFactor": {
        "name": "Chao-Seader acentric factor",
        "units": "_",
        "value": [
            0.347
        ]
    },
    "ChaoSeaderSolubilityParameter": {
        "name": "Chao-Seader solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            15020.0
        ]
    },
    "ChaoSeaderLiquidVolume": {
        "name": "Chao-Seader liquid volume",
        "units": "m3/kmol",
        "value": [
            0.16131
        ]
    },
    "UnifacVLE": {
        "name": "UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "UnifacLLE": {
        "name": "UNIFAC-LLE",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "Asog": {
        "name": "ASOG",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "GCmethod": {
        "name": "PPR78",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "Umr": {
        "name": "UMR",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "ModifiedUnifac": {
        "name": "Modified UNIFAC",
        "group": [
            {
                "id": "1",
                "value": "4"
            },
            {
                "id": "2",
                "value": "2"
            },
            {
                "id": "3",
                "value": "2"
            }
        ]
    },
    "CAS": {
        "name": "CAS number",
        "value": [
            "584-94-1"
        ]
    },
    "Smiles": {
        "name": "SMILES",
        "value": [
            "CC(C)C(C)CCC"
        ]
    }
}