{
"_meta": {
"description": "vle-thermo bundled component database (Milestone 10; Cp added M12.1; ammonia added M14)",
"units": {
"tc": "K",
"pc": "kPa (absolute)",
"vc": "cm3/mol",
"tb": "K",
"mw": "g/mol",
"liquid_volume": "cm3/mol at ~298 K",
"psat_coeffs": "reduced Antoine ln(Psat/Pc) = a1 - a2/(a3 + T), T in K",
"cp_coeffs": "dimensionless ideal-gas Cp/R = sum a_k*T^k (k=0..4), T in K",
"cp_t_range": "[t_min, t_max] K validity window of the Cp fit"
},
"generated_by": "scripts/build_components_json.py (do not edit by hand)"
},
"compounds": {
"methane": {
"formula": "CH4",
"cas": "74-82-8",
"mw": 16.0425,
"tc": 190.564,
"pc": 4599.2,
"omega": 0.01142,
"zc": 0.28629,
"vc": 98.628,
"tb": 111.667,
"psat_coeffs": [
5.357696,
1020.109669,
-0.49
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=3.9895, B=443.028, C=-0.49, converted exactly",
"cp_coeffs": [
4.567973968366664,
-0.008974948854223229,
3.630979308042808e-05,
-3.40698058455023e-08,
1.0909937827250705e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range"
},
"ethane": {
"formula": "C2H6",
"cas": "74-84-0",
"mw": 30.069,
"tc": 305.322,
"pc": 4872.2,
"omega": 0.0995,
"zc": 0.2799,
"vc": 145.839,
"tb": 184.569,
"psat_coeffs": [
5.182255,
1519.105187,
-16.719
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=3.93835, B=659.739, C=-16.719, converted exactly",
"cp_coeffs": [
4.1779761908572635,
-0.0044269747718827974,
5.659967745393061e-05,
-6.650962097987483e-08,
2.4869858273485e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range"
},
"propane": {
"formula": "C3H8",
"cas": "74-98-6",
"mw": 44.0956,
"tc": 369.89,
"pc": 4251.2,
"omega": 0.1521,
"zc": 0.27646,
"vc": 200.0,
"tb": 231.036,
"psat_coeffs": [
5.421226,
1886.498756,
-24.417
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=3.98292, B=819.296, C=-24.417, converted exactly",
"cp_coeffs": [
3.846978077124928,
0.0051309707600015655,
6.010965745151554e-05,
-7.89295502020979e-08,
3.078982453721771e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range"
},
"n-butane": {
"formula": "C4H10",
"cas": "106-97-8",
"mw": 58.1222,
"tc": 425.125,
"pc": 3796.0,
"omega": 0.201,
"zc": 0.27377,
"vc": 254.922,
"tb": 272.66,
"psat_coeffs": [
6.392975,
2706.875286,
-2.071
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.35576, B=1175.581, C=-2.071, converted exactly",
"cp_coeffs": [
5.546968389345415,
0.005535968452030655,
8.056954085623982e-05,
-1.0570939759107725e-07,
4.133976441599786e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 100.4
},
"n-pentane": {
"formula": "C5H12",
"cas": "109-66-0",
"mw": 72.1488,
"tc": 469.7,
"pc": 3367.5,
"omega": 0.251,
"zc": 0.26863,
"vc": 311.526,
"tb": 309.209,
"psat_coeffs": [
5.668717,
2465.186745,
-40.454
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=3.9892, B=1070.617, C=-40.454, converted exactly",
"cp_coeffs": [
7.55395695206698,
-0.0003679979028814063,
0.00011845932493273191,
-1.4938914867213207e-07,
5.752967215414526e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 116.1
},
"carbon dioxide": {
"formula": "CO2",
"cas": "124-38-9",
"mw": 44.0095,
"tc": 304.1282,
"pc": 7377.3,
"omega": 0.22394,
"zc": 0.27459,
"vc": 94.118,
"tb": 194.67,
"psat_coeffs": [
6.561916,
1997.225521,
0.0
],
"psat_source": "two-point Clausius-Clapeyron fit through (273.15 K, 3485.1 kPa) and (298.15 K, 6434.0 kPa)",
"cp_coeffs": [
3.258981427956865,
0.0013559922725709835,
1.5019914405619353e-05,
-2.3739864713009296e-08,
1.0559939821793491e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range"
},
"hydrogen sulfide": {
"formula": "H2S",
"cas": "7783-06-4",
"mw": 34.0809,
"tc": 373.1,
"pc": 9000.0,
"omega": 0.1005,
"zc": 0.28471,
"vc": 98.135,
"tb": 212.855,
"psat_coeffs": [
6.018862,
2236.150012,
0.0
],
"psat_source": "two-point Clausius-Clapeyron fit through (212.855 K, 101.325 kPa) and (273.15 K, 1030.0 kPa)",
"cp_coeffs": [
4.265975689372168,
-0.003437980407890703,
1.3189924834228668e-05,
-1.3309924150385436e-08,
4.879972190374233e-12
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range"
},
"benzene": {
"formula": "C6H6",
"cas": "71-43-2",
"mw": 78.1118,
"tc": 562.02,
"pc": 4907.277,
"omega": 0.211,
"zc": 0.2692,
"vc": 256.345,
"tb": 353.219,
"psat_coeffs": [
5.358805,
2771.932525,
-53.226
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.01814, B=1203.835, C=-53.226, converted exactly",
"cp_coeffs": [
3.5509797639383125,
-0.0061839647592780355,
0.00014364918138263418,
-1.9806887125971656e-07,
8.233953076955149e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 89.4
},
"cyclohexane": {
"formula": "C6H12",
"cas": "110-82-7",
"mw": 84.1595,
"tc": 553.6,
"pc": 4080.5,
"omega": 0.2096,
"zc": 0.27497,
"vc": 310.174,
"tb": 353.865,
"psat_coeffs": [
5.432182,
2771.221027,
-50.287
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=3.96988, B=1203.526, C=-50.287, converted exactly",
"cp_coeffs": [
4.034977005770514,
-0.004432974737690908,
0.00016833904068188385,
-2.077488160963606e-07,
7.74595585791775e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 108.7
},
"methylcyclohexane": {
"formula": "C7H14",
"cas": "108-87-2",
"mw": 98.1861,
"tc": 572.2,
"pc": 3470.0,
"omega": 0.234,
"zc": 0.26815,
"vc": 367.647,
"tb": 374.01,
"psat_coeffs": [
6.916799,
3908.544899,
0.0
],
"psat_source": "two-point fit through Psat(Tb) = 101.325 kPa and the acentric-factor definition Psat(0.7 Tc) = Pc*10^(-1-w)",
"cp_coeffs": [
3.1479820605119238,
0.01843789492748277,
0.00013623922360995544,
-1.8792892904447214e-07,
7.363958034818791e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 128.3
},
"n-hexane": {
"formula": "C6H14",
"cas": "110-54-3",
"mw": 86.1754,
"tc": 507.82,
"pc": 3044.1,
"omega": 0.3,
"zc": 0.26643,
"vc": 369.549,
"tb": 341.866,
"psat_coeffs": [
5.800675,
2697.547514,
-48.784
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.00266, B=1171.53, C=-48.784, converted exactly",
"cp_coeffs": [
8.83094967483494,
-0.000165999054017394,
0.00014301918497281133,
-1.831389563412154e-07,
7.123959402505293e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 131.6
},
"n-heptane": {
"formula": "C7H16",
"cas": "142-82-5",
"mw": 100.2019,
"tc": 540.2,
"pc": 2735.73,
"omega": 0.349,
"zc": 0.26141,
"vc": 429.185,
"tb": 371.55,
"psat_coeffs": [
5.966566,
2921.142342,
-56.199
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.02832, B=1268.636, C=-56.199, converted exactly",
"cp_coeffs": [
9.633945098783862,
0.0041559763162275,
0.00015493911704438188,
-2.0065885650010049e-07,
7.769955721149113e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 147.5
},
"methanol": {
"formula": "CH4O",
"cas": "67-56-1",
"mw": 32.0419,
"tc": 513.38,
"pc": 8215.85,
"omega": 0.5625,
"zc": 0.21909,
"vc": 113.828,
"tb": 337.632,
"psat_coeffs": [
7.57421,
3641.172214,
-33.5
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=5.20409, B=1581.341, C=-33.5, converted exactly",
"cp_coeffs": [
4.713973136357351,
-0.006985960188925149,
4.210976002800361e-05,
-4.442974680703384e-08,
1.534991252504992e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 40.7
},
"water": {
"formula": "H2O",
"cas": "7732-18-5",
"mw": 18.0153,
"tc": 647.096,
"pc": 22064.0,
"omega": 0.3443,
"zc": 0.22944,
"vc": 55.948,
"tb": 373.124,
"psat_coeffs": [
5.320389,
3304.817491,
-64.848
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.6543, B=1435.264, C=-64.848, converted exactly",
"cp_coeffs": [
4.394974954240682,
-0.004185976145267869,
1.4049919933352348e-05,
-1.563991087242916e-08,
6.319963984255215e-12
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 18.07
},
"2-propanol": {
"formula": "C3H8O",
"cas": "67-63-0",
"mw": 60.095,
"tc": 508.3,
"pc": 4764.0,
"omega": 0.665,
"zc": 0.25025,
"vc": 222.0,
"tb": 355.36,
"psat_coeffs": [
7.329193,
3125.591175,
-75.814
],
"psat_source": "NIST WebBook Antoine (log10, bar) A=4.861, B=1357.427, C=-75.814, converted exactly",
"cp_coeffs": [
3.333981000554831,
0.018852892562525196,
3.6439792339597634e-05,
-6.114965152487325e-08,
2.5429855082216247e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 76.92
},
"toluene": {
"formula": "C7H8",
"cas": "108-88-3",
"mw": 92.1384,
"tc": 591.75,
"pc": 4126.3,
"omega": 0.2657,
"zc": 0.26465,
"vc": 315.557,
"tb": 383.746,
"psat_coeffs": [
5.606494,
3056.958021,
-55.525
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.05043, B=1327.62, C=-55.525, converted exactly",
"cp_coeffs": [
3.865977968849799,
0.0035579797240465165,
0.00013355923888245565,
-1.8658893668072264e-07,
7.689956177044637e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 106.86
},
"ethanol": {
"formula": "C2H6O",
"cas": "64-17-5",
"mw": 46.0684,
"tc": 514.71,
"pc": 6268.0,
"omega": 0.646,
"zc": 0.24699,
"vc": 168.634,
"tb": 351.57,
"psat_coeffs": [
8.150279,
3795.166802,
-42.232
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=5.33675, B=1648.22, C=-42.232, converted exactly",
"cp_coeffs": [
4.3959749485420065,
0.0006279964212199487,
5.545968395044154e-05,
-7.023959972374689e-08,
2.6849846990071243e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 58.68
},
"acetone": {
"formula": "C3H6O",
"cas": "67-64-1",
"mw": 58.0791,
"tc": 508.1,
"pc": 4692.4,
"omega": 0.3071,
"zc": 0.23633,
"vc": 212.766,
"tb": 329.225,
"psat_coeffs": [
5.864696,
2756.217382,
-45.09
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.2184, B=1197.01, C=-45.09, converted exactly",
"cp_coeffs": [
5.125970788495517,
0.0015109913892733377,
5.730967340785786e-05,
-7.176959100474516e-08,
2.7279844539632807e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 74.01
},
"chloroform": {
"formula": "CHCl3",
"cas": "67-66-3",
"mw": 119.3776,
"tc": 536.2,
"pc": 5330.0,
"omega": 0.216,
"zc": 0.291,
"vc": 244.0,
"tb": 334.35,
"psat_coeffs": [
5.148932,
2548.74065,
-54.598
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=3.96288, B=1106.904, C=-54.598, converted exactly",
"cp_coeffs": [
2.388986385820476,
0.026217850591645313,
-3.144982077607901e-05,
1.8569894175255358e-08,
-4.229975894524996e-12
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 80.5
},
"isobutane": {
"formula": "C4H10",
"cas": "75-28-5",
"mw": 58.1222,
"tc": 407.81,
"pc": 3629.0,
"omega": 0.184,
"zc": 0.27586,
"vc": 257.748,
"tb": 261.401,
"psat_coeffs": [
5.625061,
2181.791479,
-24.28
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.00272, B=947.54, C=-24.28, converted exactly",
"cp_coeffs": [
3.350980903677012,
0.017882898090258392,
5.476968788253942e-05,
-8.099953840580042e-08,
3.242981519135933e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 105.55
},
"isopentane": {
"formula": "C5H12",
"cas": "78-78-4",
"mw": 72.1488,
"tc": 460.35,
"pc": 3378.0,
"omega": 0.2274,
"zc": 0.26981,
"vc": 305.717,
"tb": 300.976,
"psat_coeffs": [
5.506794,
2355.26824,
-39.69
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=3.92023, B=1022.88, C=-39.69, converted exactly",
"cp_coeffs": [
1.9589888362587693,
0.03819078236118458,
2.433986129379175e-05,
-5.174970509259413e-08,
2.1649876623278537e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 117.32
},
"n-octane": {
"formula": "C8H18",
"cas": "111-65-9",
"mw": 114.2285,
"tc": 568.74,
"pc": 2483.59,
"omega": 0.398,
"zc": 0.2586,
"vc": 492.368,
"tb": 398.794,
"psat_coeffs": [
6.114906,
3123.134317,
-63.515
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.05075, B=1356.36, C=-63.515, converted exactly",
"cp_coeffs": [
10.823938317338229,
0.004982971603407559,
0.00017750898842486308,
-2.3136868149321465e-07,
8.979948825729673e-11
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 163.52
},
"n-nonane": {
"formula": "C9H20",
"cas": "111-84-2",
"mw": 128.2551,
"tc": 594.55,
"pc": 2281.0,
"omega": 0.4433,
"zc": 0.25493,
"vc": 552.486,
"tb": 423.913,
"psat_coeffs": [
6.252519,
3311.186441,
-70.456
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.07356, B=1438.03, C=-70.456, converted exactly",
"cp_coeffs": [
12.151930749472886,
0.004574973928474323,
0.00020415883655467348,
-2.677684740607602e-07,
1.0464940363169358e-10
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 179.61
},
"n-decane": {
"formula": "C10H22",
"cas": "124-18-5",
"mw": 142.2817,
"tc": 617.7,
"pc": 2103.0,
"omega": 0.4884,
"zc": 0.24968,
"vc": 609.756,
"tb": 447.27,
"psat_coeffs": [
6.322187,
3442.756153,
-79.292
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.06853, B=1495.17, C=-79.292, converted exactly",
"cp_coeffs": [
13.466923255690485,
0.00413897641310502,
0.00023126868206308312,
-3.047682632090871e-07,
1.1969931786635066e-10
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 195.84
},
"ammonia": {
"formula": "NH3",
"cas": "7664-41-7",
"mw": 17.03052,
"tc": 405.56,
"pc": 11363.4,
"omega": 0.256,
"zc": 0.24605,
"vc": 73.014,
"tb": 239.834,
"psat_coeffs": [
5.595032,
2132.497737,
-32.98
],
"psat_source": "chemicals Antoine-Poling (log10, bar) A=4.4854, B=926.132, C=-32.98, converted exactly",
"cp_coeffs": [
4.237975848935592,
-0.00421497598000556,
2.040988368965912e-05,
-2.125987884576933e-08,
7.60995663294e-12
],
"cp_t_range": [
200.0,
1000.0
],
"cp_source": "Poling, Prausnitz & O'Connell 5th ed. (30) ideal-gas Cp\u00b0/R (POLING_POLY via CalebBell/chemicals); degree-4 fit in T [K] over cp_t_range",
"liquid_volume": 28.24
}
}
}