{ "ANCILLARIES": { "hL": { "A": [ -127817.64124440681, 446.03136228538006, -1.026343092689813, 0.0027825364108064227, -4.256348379679352e-06, 1.7689619819544185e-09, 2.0713764436501876e-12, -1.9225248106971837e-15 ], "B": [ 1, -0.001673227780215427 ], "Tmax": 591.65, "Tmin": 178.0, "_note": "coefficients are in increasing order; input in K, output in J/mol; value is enthalpy minus hs_anchor enthalpy", "max_abs_error": 527.5854637656521, "max_abs_error_units": "J/mol", "type": "rational_polynomial" }, "hLV": { "A": [ 58308.3738415179, -120.79631297624331, -0.7674892030375283, 0.006120913414619404, -2.080157719104376e-05, 3.8266741984528875e-08, -3.719301708263516e-11, 1.513781242768514e-14 ], "B": [ 1, -0.001668255703372307 ], "Tmax": 591.65, "Tmin": 178.0, "_note": "coefficients are in increasing order; input in K, output in J/mol; value is enthalpy minus hs_anchor enthalpy", "max_abs_error": 1163.3337994482017, "max_abs_error_units": "J/mol", "type": "rational_polynomial" }, "pS": { "T_r": 591.75, "Tmax": 591.7499999999987, "Tmin": 178.0, "description": "p'' = pc*exp(Tc/T*sum(n_i*theta^t_i))", "max_abserror_percentage": 0.009539128608204717, "n": [ -41.682551388800405, 35.681619568443324, -2.4647898129932573, -2.2965822444409394, 1.6090346729113876, -6.971566618092907 ], "reducing_value": 4126000.0, "t": [ 1.081, 1.11, 2.974, 5.067, 13.97, 17.253 ], "type": "pV", "using_tau_r": true }, "rhoL": { "T_r": 591.75, "Tmax": 591.7499999999987, "Tmin": 178.0, "description": "rho' = rhoc*(1+sum(n_i*theta^t_i))", "max_abserror_percentage": 0.8197967086870594, "n": [ 2.731439741297877, -1.4311921172736468, 1.7220225715861872, -1.3959592517619432, 25.019574322670564, -106.28098773992355 ], "reducing_value": 3169.0, "t": [ 0.413, 1.151, 1.592, 6.141, 12.914, 18.579 ], "type": "rhoLnoexp", "using_tau_r": false }, "rhoV": { "T_r": 591.75, "Tmax": 591.7499999999987, "Tmin": 178.0, "description": "rho'' = rhoc*exp(Tc/T*sum(n_i*theta^t_i))", "max_abserror_percentage": 0.610452170273057, "n": [ -2.079525851134041, -3.0632853262137703, -5.643041080974643, 3.9792497484198788, -2638.7103858281944, 2945.506923819063 ], "reducing_value": 3169.0, "t": [ 0.4, 0.697, 3.764, 8.691, 19.351, 19.782 ], "type": "rhoV", "using_tau_r": true }, "sL": { "A": [ -531.4189720823375, 4.15689957604305, -0.02100548753361509, 7.425663121701314e-05, -1.6718391720804075e-07, 2.276986413305145e-10, -1.7214207018061722e-13, 5.546021825716528e-17 ], "B": [ 1, -0.0016631703153178828 ], "Tmax": 591.65, "Tmin": 178.0, "_note": "coefficients are in increasing order; input in K, output in J/mol/K; value is entropy minus hs_anchor entropy", "max_abs_error": 1.1258902594939428, "max_abs_error_units": "J/mol/K", "type": "rational_polynomial" }, "sLV": { "A": [ 1334.5256354776743, -16.246307130506352, 0.09804476707717696, -0.00035416075809925184, 7.947655127325941e-07, -1.0873095727147613e-09, 8.312539218574965e-13, -2.721998224653234e-16 ], "B": [ 1, -0.0016412014783825759 ], "Tmax": 591.65, "Tmin": 178.0, "_note": "coefficients are in increasing order; input in K, output in J/mol/K; value is entropy minus hs_anchor entropy", "max_abs_error": 2.7633971607028043, "max_abs_error_units": "J/mol/K", "type": "rational_polynomial" }, "surface_tension": { "BibTeX": "Mulero-JPCRD-2012", "Tc": 591.75, "a": [ 0.06897 ], "description": "sigma = sum(a_i*(1-T/Tc)^n_i)", "n": [ 1.291 ] } }, "EOS": [ { "BibTeX_CP0": "", "BibTeX_EOS": "Lemmon-JCED-2006", "STATES": { "hs_anchor": { "T": 650.9250000000001, "T_units": "K", "hmolar": 66706.55732608886, "hmolar_units": "J/mol", "p": 6835695.766761496, "p_units": "Pa", "rhomolar": 2852.1, "rhomolar_units": "mol/m^3", "smolar": 126.11884906567127, "smolar_units": "J/mol/K" }, "reducing": { "T": 591.75, "T_units": "K", "hmolar": 52141.61068315426, "hmolar_units": "J/mol", "p": 4126000, "p_units": "Pa", "rhomolar": 3169, "rhomolar_units": "mol/m^3", "smolar": 104.10980051260138, "smolar_units": "J/mol/K" }, "sat_min_liquid": { "T": 178.0, "T_units": "K", "hmolar": -31778.863711637747, "hmolar_units": "J/mol", "p": 0.03939340898242913, "p_units": "Pa", "rhomolar": 10580.060481630711, "rhomolar_units": "mol/m^3", "smolar": -116.17085719159167, "smolar_units": "J/mol/K" }, "sat_min_vapor": { "T": 178.0, "T_units": "K", "hmolar": 13556.061275657707, "hmolar_units": "J/mol", "p": 0.03939340898242913, "p_units": "Pa", "rhomolar": 2.6617655285618112e-05, "rhomolar_units": "mol/m^3", "smolar": 138.5197326138933, "smolar_units": "J/mol/K" } }, "T_max": 700, "T_max_units": "K", "Ttriple": 178, "Ttriple_units": "K", "acentric": 0.2657, "acentric_units": "-", "alpha0": [ { "a1": 3.5241174832, "a2": 1.1360823464, "type": "IdealGasHelmholtzLead" }, { "a": 3, "type": "IdealGasHelmholtzLogTau" }, { "n": [ 1.6994, 8.0577, 17.059, 8.4567, 8.6423 ], "t": [ 0.3210815378115758, 1.346852555978031, 2.735952682720744, 5.191381495564005, 13.37558090409801 ], "type": "IdealGasHelmholtzPlanckEinstein" } ], "alphar": [ { "d": [ 1, 1, 1, 2, 3, 7, 2, 5, 1, 4, 3, 4 ], "l": [ 0, 0, 0, 0, 0, 0, 1, 1, 2, 2, 3, 3 ], "n": [ 0.96464, -2.7855, 0.86712, -0.1886, 0.11804, 0.00025181, 0.57196, -0.029287, -0.43351, -0.1254, -0.028207, 0.014076 ], "t": [ 0.25, 1.125, 1.5, 1.375, 0.25, 0.875, 0.625, 1.75, 3.625, 3.625, 14.5, 12 ], "type": "ResidualHelmholtzPower" } ], "critical_region_splines": { "T_max": 591.75, "T_min": 591.743021298681, "_note": "Coefficients for the critical cubic spline. T = c[0]*rho^3 + c[1]*rho^2 + c[2]*rho + c[3] with rho in mol/m^3 and T in K", "cL": [ 1.2106006975063367e-08, -0.0001181388502205585, 0.38403809215740176, 175.87772723873658 ], "cV": [ -1.1414134593821325e-08, 0.00010543398970811022, -0.32435919800801977, 924.07044128592 ], "rhomolar_max": 3222.9990473699186, "rhomolar_min": 3115.8882394651837 }, "gas_constant": 8.314472, "gas_constant_units": "J/mol/K", "molar_mass": 0.09213842, "molar_mass_units": "kg/mol", "p_max": 500000000, "p_max_units": "Pa", "pseudo_pure": false } ], "INFO": { "2DPNG_URL": "http://www.chemspider.com/ImagesHandler.ashx?id=1108", "ALIASES": [ "toluene", "TOLUENE" ], "CAS": "108-88-3", "CHEMSPIDER_ID": 1108, "ENVIRONMENTAL": { "ASHRAE34": "UNKNOWN", "FH": 3, "GWP100": 3.3, "GWP20": -1.0, "GWP500": -1.0, "HH": 2, "Name": "Toluene", "ODP": -1.0, "PH": 0 }, "FORMULA": "C_{7}H_{8}", "INCHI_KEY": "YXFVVABEGXRONW-UHFFFAOYSA-N", "INCHI_STRING": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "NAME": "Toluene", "REFPROP_NAME": "TOLUENE", "SMILES": "Cc1ccccc1" }, "STATES": { "critical": { "T": 591.75, "T_units": "K", "hmolar": 52128.923008007296, "hmolar_units": "J/mol", "p": 4126000.0, "p_units": "Pa", "rhomolar": 3169.0, "rhomolar_units": "mol/m^3", "smolar": 104.08995970734496, "smolar_units": "J/mol/K" }, "triple_liquid": { "T": 178.0, "T_units": "K", "hmolar": -31778.863711637747, "hmolar_units": "J/mol", "p": 0.03939340898242913, "p_units": "Pa", "rhomolar": 10580.060481630711, "rhomolar_units": "mol/m^3", "smolar": -116.17085719159167, "smolar_units": "J/mol/K" }, "triple_vapor": { "T": 178.0, "T_units": "K", "hmolar": 13556.061275657707, "hmolar_units": "J/mol", "p": 0.03939340898242913, "p_units": "Pa", "rhomolar": 2.6617655285618112e-05, "rhomolar_units": "mol/m^3", "smolar": 138.5197326138933, "smolar_units": "J/mol/K" } }, "TRANSPORT": { "conductivity": { "BibTeX": "Assael-JPCRD-2012-Toluene", "critical": { "GAMMA": 0.05, "qD": 1613000000.0, "type": "simplified_Olchowy_Sengers", "zeta0": 2.2e-10 }, "dilute": { "A": [ 0.0058808, -6.1693e-05, 3.4151e-07, -3.042e-10, 1.2868e-13, -2.1303e-17 ], "B": [ 1 ], "T_reducing": 1, "T_reducing_units": "K", "m": [ 0 ], "n": [ 0, 1, 2, 3, 4, 5 ], "type": "ratio_of_polynomials" }, "residual": { "B": [ -0.051853, 0.0517449, 0.133846, -0.121902, -0.120446, 0.137748, 0.0530211, -0.0732792, -0.0100604, 0.0172914, 0.000633457, -0.00138585 ], "T_reducing": 591.75, "T_reducing_units": "K", "d": [ 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6 ], "rhomass_reducing": 291.992, "rhomass_reducing_units": "kg/m^3", "t": [ 0, -1, 0, -1, 0, -1, 0, -1, 0, -1, 0, -1 ], "type": "polynomial" } }, "viscosity": { "BibTeX": "Avgeri-JPCRD-2015-Toluene", "dilute": { "C": 2.1357e-08, "a": [ 0.40108, -0.476409, 0.069442 ], "molar_mass": 0.09213842, "molar_mass_units": "kg/mol", "t": [ 0, 1, 3 ], "type": "collision_integral" }, "epsilon_over_k": 472, "epsilon_over_k_units": "K", "higher_order": { "hardcoded": "Toluene" }, "initial_density": { "b": [ -19.572881, 219.73999, -1015.3226, 2471.01251, -3375.1717, 2491.6597, -787.26086, 14.085455, -0.34664158 ], "t": [ 0, -0.25, -0.5, -0.75, -1.0, -1.25, -1.5, -2.5, -5.5 ], "type": "Rainwater-Friend" }, "sigma_eta": 5.24e-10, "sigma_eta_units": "m" } } }