2,4,6-trinitrotoluene.json

{
    "LibraryIndex": {
        "name": "Index",
        "value": [
            2747.0
        ]
    },
    "CompoundID": {
        "name": "Name",
        "value": [
            "2,4,6-trinitrotoluene"
        ]
    },
    "StructureFormula": {
        "name": "Structure",
        "value": [
            "(CH3)C6H2(NO2)3"
        ]
    },
    "Family": {
        "name": "Family",
        "value": [
            39.0
        ]
    },
    "CriticalTemperature": {
        "name": "Critical temperature",
        "units": "K",
        "value": [
            795.0
        ]
    },
    "CriticalPressure": {
        "name": "Critical pressure",
        "units": "Pa",
        "value": [
            3040000.0
        ]
    },
    "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": [
            573.0
        ]
    },
    "NormalMeltingPointTemperature": {
        "name": "Melting point",
        "units": "K",
        "value": [
            355.0
        ]
    },
    "TriplePointTemperature": {
        "name": "Triple point temperature",
        "units": "K",
        "value": [
            354.0
        ]
    },
    "TriplePointPressure": {
        "name": "Triple point pressure",
        "units": "Pa",
        "value": [
            0.936248
        ]
    },
    "MolecularWeight": {
        "name": "Molecular weight",
        "units": "kg/kmol",
        "value": [
            227.1311
        ]
    },
    "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": [
            23070.0
        ]
    },
    "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": [
            1217000000.0
        ]
    },
    "HeatOfFormation": {
        "name": "IG heat of formation",
        "units": "J/kmol",
        "value": [
            16400000.0
        ]
    },
    "GibbsEnergyOfFormation": {
        "name": "IG Gibbs energy of formation",
        "units": "J/kmol",
        "value": [
            284400000.0
        ]
    },
    "AbsEntropy": {
        "name": "IG absolute entropy",
        "units": "J/kmol/K",
        "value": [
            460700.0
        ]
    },
    "HeatOfFusionAtMeltingPoint": {
        "name": "Heat of fusion at melting point",
        "units": "J/kmol",
        "value": [
            21200000.0
        ]
    },
    "HeatOfCombustion": {
        "name": "Standard net heat of combustion LHV",
        "units": "J/kmol",
        "value": [
            -3291900000.0
        ]
    },
    "SolidDensity": {
        "name": "Solid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "2"
        },
        "A": {
            "value": "8.6459"
        },
        "B": {
            "value": "-0.0046892"
        },
        "C": {
            "value": "0"
        },
        "D": {
            "value": "0"
        },
        "E": {
            "value": "0"
        },
        "Tmin": {
            "units": "K",
            "value": "273.15"
        },
        "Tmax": {
            "units": "K",
            "value": "352.65"
        }
    },
    "LiquidDensity": {
        "name": "Liquid density",
        "units": "kmol/m3",
        "eqno": {
            "value": "105"
        },
        "A": {
            "value": "0.99663"
        },
        "B": {
            "value": "0.34261"
        },
        "C": {
            "value": "803.06"
        },
        "D": {
            "value": "0.50647"
        },
        "Tmin": {
            "units": "K",
            "value": "353.15"
        },
        "Tmax": {
            "units": "K",
            "value": "803.05"
        }
    },
    "VaporPressure": {
        "name": "Vapour pressure",
        "units": "Pa",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "245.81"
        },
        "B": {
            "value": "-20425"
        },
        "C": {
            "value": "-32.225"
        },
        "D": {
            "value": "0.00001503"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "354"
        },
        "Tmax": {
            "units": "K",
            "value": "828"
        }
    },
    "HeatOfVaporization": {
        "name": "Heat of vaporization",
        "units": "J/kmol",
        "eqno": {
            "value": "106"
        },
        "A": {
            "value": "2.111008E+07"
        },
        "B": {
            "value": "-12.33056"
        },
        "C": {
            "value": "37.27643"
        },
        "D": {
            "value": "-41.67226"
        },
        "E": {
            "value": "16.622"
        },
        "Tmin": {
            "units": "K",
            "value": "298.15"
        },
        "Tmax": {
            "units": "K",
            "value": "778.11"
        }
    },
    "SolidHeatCapacityCp": {
        "name": "Solid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "100"
        },
        "A": {
            "value": "-337310"
        },
        "B": {
            "value": "4588.5"
        },
        "C": {
            "value": "-14.24"
        },
        "D": {
            "value": "0.030526"
        },
        "E": {
            "value": "-0.000030713"
        },
        "Tmin": {
            "units": "K",
            "value": "173.15"
        },
        "Tmax": {
            "units": "K",
            "value": "353.15"
        }
    },
    "LiquidHeatCapacityCp": {
        "name": "Liquid heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "188750"
        },
        "B": {
            "value": "750.94"
        },
        "C": {
            "value": "4.5661"
        },
        "D": {
            "value": "0.019107"
        },
        "E": {
            "value": "-0.00001348"
        },
        "Tmin": {
            "units": "K",
            "value": "354"
        },
        "Tmax": {
            "units": "K",
            "value": "625"
        }
    },
    "IdealGasHeatCapacityCp": {
        "name": "Ideal gas heat capacity",
        "units": "J/kmol/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "209680"
        },
        "B": {
            "value": "-1410.9"
        },
        "C": {
            "value": "14.902"
        },
        "D": {
            "value": "-0.0017672"
        },
        "E": {
            "value": "4.5403E-07"
        },
        "Tmin": {
            "units": "K",
            "value": "273"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "SecondVirialCoefficient": {
        "name": "Second virial coefficient",
        "units": "m3/kmol",
        "eqno": {
            "value": "104"
        },
        "A": {
            "value": "0.37998"
        },
        "B": {
            "value": "-379.85"
        },
        "C": {
            "value": "-418.42"
        },
        "D": {
            "value": "-567110"
        },
        "E": {
            "value": "576970"
        },
        "Tmin": {
            "units": "K",
            "value": "414"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "LiquidViscosity": {
        "name": "Liquid viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "101"
        },
        "A": {
            "value": "92.002"
        },
        "B": {
            "value": "-1238.6"
        },
        "C": {
            "value": "-16.127"
        },
        "D": {
            "value": "0.000013297"
        },
        "E": {
            "value": "2"
        },
        "Tmin": {
            "units": "K",
            "value": "353.15"
        },
        "Tmax": {
            "units": "K",
            "value": "714"
        }
    },
    "VaporViscosity": {
        "name": "Vapour viscosity",
        "units": "Pa.s",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "5.1205E-08"
        },
        "B": {
            "value": "0.89283"
        },
        "C": {
            "value": "134.66"
        },
        "D": {
            "value": "-13583"
        },
        "Tmin": {
            "units": "K",
            "value": "354"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "LiquidThermalConductivity": {
        "name": "Liquid thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.10196"
        },
        "B": {
            "value": "-488.31"
        },
        "C": {
            "value": "0.35873"
        },
        "D": {
            "value": "-0.0039133"
        },
        "E": {
            "value": "0.0000039064"
        },
        "Tmin": {
            "units": "K",
            "value": "357.2"
        },
        "Tmax": {
            "units": "K",
            "value": "393.2"
        }
    },
    "VaporThermalConductivity": {
        "name": "Vapour thermal conductivity",
        "units": "W/m/K",
        "eqno": {
            "value": "102"
        },
        "A": {
            "value": "0.00015986"
        },
        "B": {
            "value": "0.89621"
        },
        "C": {
            "value": "647.63"
        },
        "D": {
            "value": "36973"
        },
        "Tmin": {
            "units": "K",
            "value": "274"
        },
        "Tmax": {
            "units": "K",
            "value": "1000"
        }
    },
    "SurfaceTension": {
        "name": "Surface tension",
        "units": "N/m",
        "eqno": {
            "value": "16"
        },
        "A": {
            "value": "-0.015319"
        },
        "B": {
            "value": "-305.07"
        },
        "C": {
            "value": "-0.19869"
        },
        "D": {
            "value": "-0.0050479"
        },
        "E": {
            "value": "5.8446E-07"
        },
        "Tmin": {
            "units": "K",
            "value": "353.15"
        },
        "Tmax": {
            "units": "K",
            "value": "778.11"
        }
    },
    "RPPHeatCapacityCp": {
        "name": "Ideal gas heat capacity (RPP)",
        "units": "J/kmol/K",
        "eqno": {
            "value": "4"
        },
        "A": {
            "value": "63628"
        },
        "B": {
            "value": "610.44"
        },
        "C": {
            "value": "-0.32626"
        },
        "D": {
            "value": "0.000055813"
        },
        "Tmin": {
            "units": "K",
            "value": "273"
        },
        "Tmax": {
            "units": "K",
            "value": "1500"
        }
    },
    "RelativeStaticPermittivity": {
        "name": "Relative static permittivity",
        "units": "_",
        "eqno": {
            "value": "120"
        },
        "A": {
            "value": "-21.91636"
        },
        "B": {
            "value": "-10000"
        },
        "C": {
            "value": "-66"
        },
        "Tmin": {
            "units": "K",
            "value": "274.7056"
        },
        "Tmax": {
            "units": "K",
            "value": "444.7056"
        }
    },
    "AntoineVaporPressure": {
        "name": "Antoine",
        "units": "Pa",
        "eqno": {
            "value": "10"
        },
        "A": {
            "value": "22.3"
        },
        "B": {
            "value": "5815.6"
        },
        "C": {
            "value": "-83.892"
        },
        "Tmin": {
            "units": "K",
            "value": "478.74"
        },
        "Tmax": {
            "units": "K",
            "value": "703.26"
        }
    },
    "LiquidViscosityRPS": {
        "name": "Liquid viscosity (RPS)",
        "units": "Pa.s",
        "eqno": {
            "value": "12"
        },
        "A": {
            "value": "0.72019"
        },
        "B": {
            "value": "-0.015685"
        },
        "Tmin": {
            "units": "K",
            "value": "353.15"
        },
        "Tmax": {
            "units": "K",
            "value": "625"
        }
    },
    "COSTALDVolume": {
        "name": "COSTLD characteristic volume (V*)",
        "units": "m3/kmol",
        "value": [
            0.571879
        ]
    },
    "DiameterLJ": {
        "name": "Lennard Jones diameter",
        "units": "m",
        "value": [
            7.601759e-10
        ]
    },
    "EnergyLJ": {
        "name": "Lennard Jones energy",
        "units": "K",
        "value": [
            368.565
        ]
    },
    "RacketParameter": {
        "name": "Rackett parameter",
        "units": "_",
        "value": [
            0.253
        ]
    },
    "FullerVolume": {
        "name": "Fuller et al. diffusion volume",
        "units": "_",
        "value": [
            136.53
        ]
    },
    "Parachor": {
        "name": "Parachor",
        "units": "kg0.25.m3/s0.5/kmol",
        "value": [
            0.070597
        ]
    },
    "SpecificGravity": {
        "name": "Specific gravity",
        "units": "_",
        "value": [
            1.543387
        ]
    },
    "Charge": {
        "name": "Charge",
        "units": "_",
        "value": [
            0.0
        ]
    },
    "CostaldAcentricFactor": {
        "name": "SRK acentric factor",
        "units": "_",
        "value": [
            0.897249
        ]
    },
    "WilsonVolume": {
        "name": "Wilson volume",
        "units": "m3/kmol",
        "value": [
            0.154989
        ]
    },
    "UniquacR": {
        "name": "UNIQUAC r",
        "units": "_",
        "value": [
            6.5886
        ]
    },
    "UniquacQ": {
        "name": "UNIQUAC q",
        "units": "_",
        "value": [
            5.08
        ]
    },
    "ChaoSeaderAcentricFactor": {
        "name": "Chao-Seader acentric factor",
        "units": "_",
        "value": [
            0.897249
        ]
    },
    "ChaoSeaderSolubilityParameter": {
        "name": "Chao-Seader solubility parameter",
        "units": "J0.5/m1.5",
        "value": [
            23070.0
        ]
    },
    "ChaoSeaderLiquidVolume": {
        "name": "Chao-Seader liquid volume",
        "units": "m3/kmol",
        "value": [
            0.154989
        ]
    },
    "UnifacVLE": {
        "name": "UNIFAC",
        "group": [
            {
                "id": "10",
                "value": "2"
            },
            {
                "id": "12",
                "value": "1"
            },
            {
                "id": "58",
                "value": "3"
            }
        ]
    },
    "UnifacLLE": {
        "name": "UNIFAC-LLE",
        "group": [
            {
                "id": "9",
                "value": "2"
            },
            {
                "id": "11",
                "value": "1"
            },
            {
                "id": "47",
                "value": "3"
            }
        ]
    },
    "Asog": {
        "name": "ASOG",
        "group": [
            {
                "id": "1",
                "value": "1"
            },
            {
                "id": "10",
                "value": "2"
            },
            {
                "id": "11",
                "value": "4"
            },
            {
                "id": "34",
                "value": "3"
            }
        ]
    },
    "Umr": {
        "name": "UMR",
        "group": [
            {
                "id": "10",
                "value": "2"
            },
            {
                "id": "12",
                "value": "1"
            },
            {
                "id": "58",
                "value": "3"
            }
        ]
    },
    "ModifiedUnifac": {
        "name": "Modified UNIFAC",
        "group": [
            {
                "id": "9",
                "value": "2"
            },
            {
                "id": "11",
                "value": "1"
            },
            {
                "id": "57",
                "value": "3"
            }
        ]
    },
    "CAS": {
        "name": "CAS number",
        "value": [
            "118-96-7"
        ]
    },
    "Smiles": {
        "name": "SMILES",
        "value": [
            "c1(N(=O)=O)c(C)c(N(=O)=O)cc(N(=O)=O)c1"
        ]
    }
}