From d0fc2f7945a9dfe253029af8dcac7025b3b47773 Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Thu, 29 Jul 2021 23:30:26 +0530 Subject: [PATCH 1/4] Add some compounds to vapor pressure --- src/data/vapor-pressure-constants.ts | 347 +++++++++++++++++++++++++++ 1 file changed, 347 insertions(+) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index f84605d..9e5f02c 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -1503,6 +1503,353 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMinimumTemperature: 4.47e-3, pressureAtMaximumTemperature: 3.199e6, }, + + //batch5 + + DiphenylEther: { + name: 'DiphenylEther', + formula: 'C12H10O', + CAS: '101-84-8', + C1: 59.969, + C2: -8585.5, + C3: -5.1538, + C4: 2.0e-18, + C5: 6, + minimumTemperature: 300.03, + maximumTemperature: 766.8, + pressureAtMinimumTemperature: 7.09, + pressureAtMaximumTemperature: 3.097e6, + }, + + DiphenylAmine: { + name: 'DiphenylAmine', + formula: 'C6H15N', + CAS: '142-84-7', + C1: 54, + C2: -6018.5, + C3: -4.4981, + C4: 9.97e-18, + C5: 6, + minimumTemperature: 210.15, + maximumTemperature: 550, + pressureAtMinimumTemperature: 3.69, + pressureAtMaximumTemperature: 3.111e6, + }, + + Dodecane: { + name: 'Dodecane', + formula: 'C12H26', + CAS: '112-40-3', + C1: 137.47, + C2: -11976, + C3: -16.698, + C4: 8.0906e-6, + C5: 2, + minimumTemperature: 263.57, + maximumTemperature: 658, + pressureAtMinimumTemperature: 6.15e-1, + pressureAtMaximumTemperature: 1.822e6, + }, + + Eicosane: { + name: 'Eicosane', + formula: 'C20H42', + CAS: '112-95-8', + C1: 203.66, + C2: -19441, + C3: -25.525, + C4: 8.8382e-6, + C5: 2, + minimumTemperature: 309.58, + maximumTemperature: 768, + pressureAtMinimumTemperature: 9.26e-3, + pressureAtMaximumTemperature: 1.175e6, + }, + + Ethane: { + name: 'Ethane', + formula: 'C2H6', + CAS: '74-84-0', + C1: 51.857, + C2: -2598.7, + C3: -5.1283, + C4: 0.000014913, + C5: 2, + minimumTemperature: 90.35, + maximumTemperature: 305.32, + pressureAtMinimumTemperature: 1.13, + pressureAtMaximumTemperature: 4.852e6, + }, + + Ethanol: { + name: 'Ethanol', + formula: 'C2H6O', + CAS: '64-17-5', + C1: 73.304, + C2: -7122.3, + C3: -7.1424, + C4: 2.8853e-6, + C5: 2, + minimumTemperature: 159.05, + maximumTemperature: 514, + pressureAtMinimumTemperature: 4.96e-4, + pressureAtMaximumTemperature: 6.109e6, + }, + + EthylAcetate: { + name: 'Ethyl acetate', + formula: 'C4H8O2', + CAS: '141-78-6', + C1: 66.824, + C2: -6227.6, + C3: -6.41, + C4: 1.79e-17, + C5: 6, + minimumTemperature: 189.6, + maximumTemperature: 523.3, + pressureAtMinimumTemperature: 1.43, + pressureAtMaximumTemperature: 3.85e6, + }, + + EthylAmine: { + name: 'Ethyl amine', + formula: 'C2H7N', + CAS: '75-04-7', + C1: 81.56, + C2: -5596.9, + C3: -9.0779, + C4: 0.000008792, + C5: 2, + minimumTemperature: 192.15, + maximumTemperature: 456.15, + pressureAtMinimumTemperature: 1.52e2, + pressureAtMaximumTemperature: 5.594e6, + }, + + EthylBenzene: { + name: 'Ethyl benzene', + formula: 'C8H10', + CAS: '100-41-4', + C1: 89.063, + C2: -7733.7, + C3: -9.917, + C4: 0.000005986, + C5: 2, + minimumTemperature: 178.2, + maximumTemperature: 617.15, + pressureAtMinimumTemperature: 3.91e-3, + pressureAtMaximumTemperature: 3.59e6, + }, + + EthylBenzoate: { + name: 'Ethyl benzoate', + formula: 'C9H10O2', + CAS: '93-89-0', + C1: 52.923, + C2: -7531.7, + C3: -4.2347, + C4: 1.1835e-6, + C5: 2, + minimumTemperature: 238.45, + maximumTemperature: 698, + pressureAtMinimumTemperature: 1.69e-1, + pressureAtMaximumTemperature: 3.203e6, + }, + + '2EthylButanoicAcid': { + name: '2-Ethyl butanoic acid', + formula: 'C6H12O2', + CAS: '88-09-5', + C1: 90.464, + C2: -10243, + C3: -9.2836, + C4: 5.26e-18, + C5: 6, + minimumTemperature: 258.15, + maximumTemperature: 655, + pressureAtMinimumTemperature: 4.63e-1, + pressureAtMaximumTemperature: 3.403e6, + }, + + EthylButyrate: { + name: 'Ethyl butyrate', + formula: 'C6H12O2', + CAS: '105-54-4', + C1: 57.661, + C2: -6346.5, + C3: -5.032, + C4: 8.25e-18, + C5: 6, + minimumTemperature: 175.15, + maximumTemperature: 571, + pressureAtMinimumTemperature: 1.04e-2, + pressureAtMaximumTemperature: 2.935e6, + }, + + Ethylcyclohexane: { + name: 'Ethylcyclohexane', + formula: 'C8H16', + CAS: '1678-91-7', + C1: 80.208, + C2: -7203.2, + C3: -8.6023, + C4: 4.5901e-6, + C5: 2, + minimumTemperature: 161.84, + maximumTemperature: 609.15, + pressureAtMinimumTemperature: 3.57e-4, + pressureAtMaximumTemperature: 3.041e6, + }, + + Ethylcyclopentane: { + name: 'Ethylcyclopentane', + formula: 'C7H14', + CAS: '1640-89-7', + C1: 88.671, + C2: -7012.7, + C3: -10.045, + C4: 7.4578e-6, + C5: 2, + minimumTemperature: 134.71, + maximumTemperature: 569.5, + pressureAtMinimumTemperature: 3.71e-6, + pressureAtMaximumTemperature: 3.412e6, + }, + + Ethylene: { + name: 'Ethylene', + formula: 'C2H4', + CAS: '74-85-1', + C1: 53.963, + C2: -2443, + C3: -5.5643, + C4: 0.000019079, + C5: 2, + minimumTemperature: 104, + maximumTemperature: 282.34, + pressureAtMinimumTemperature: 1.26e2, + pressureAtMaximumTemperature: 5.032e6, + }, + + Ethylenediamine: { + name: 'Ethylenediamine', + formula: 'C2H8N2', + CAS: '107-15-3', + C1: 73.51, + C2: -7572.7, + C3: -7.1435, + C4: 1.21e-17, + C5: 6, + minimumTemperature: 284.29, + maximumTemperature: 593, + pressureAtMinimumTemperature: 6.78e2, + pressureAtMaximumTemperature: 6.29e6, + }, + + EthyleneGlycol: { + name: 'Ethylene glycol', + formula: 'C2H6O2', + CAS: '107-21-1', + C1: 84.09, + C2: -10411, + C3: -8.1976, + C4: 1.65e-18, + C5: 6, + minimumTemperature: 260.15, + maximumTemperature: 720, + pressureAtMinimumTemperature: 2.19e-1, + pressureAtMaximumTemperature: 8.257e6, + }, + + Ethyleneimine: { + name: 'Ethyleneimine', + formula: 'C2H5N', + CAS: '151-56-4', + C1: 66.51, + C2: -6019.2, + C3: -6.3332, + C4: 1.04e-17, + C5: 6, + minimumTemperature: 195.2, + maximumTemperature: 537, + pressureAtMinimumTemperature: 9.71, + pressureAtMaximumTemperature: 6.85e6, + }, + + Ethyleneoxide: { + name: 'Ethyleneoxide', + formula: 'C2H4O', + CAS: '75-21-8', + C1: 91.944, + C2: -5293.4, + C3: -11.682, + C4: 0.014902, + C5: 1, + minimumTemperature: 160.65, + maximumTemperature: 469.15, + pressureAtMinimumTemperature: 7.79, + pressureAtMaximumTemperature: 7.255e6, + }, + + EthylFormate: { + name: 'Ethyl formate', + formula: 'C3H6O2', + CAS: '109-94-4', + C1: 73.833, + C2: -5817, + C3: -7.809, + C4: 0.00000632, + C5: 2, + minimumTemperature: 193.55, + maximumTemperature: 508.4, + pressureAtMinimumTemperature: 1.81e1, + pressureAtMaximumTemperature: 4.708e6, + }, + + '2EthylHexanoicAcid': { + name: '2-Ethyl hexanoic acid', + formula: 'C8H16O2', + CAS: '149-57-5', + C1: 122.364, + C2: -13308.8, + C3: -13.5709, + C4: 6.42e-18, + C5: 6, + minimumTemperature: 155.15, + maximumTemperature: 674.6, + pressureAtMinimumTemperature: 1.44e-14, + pressureAtMaximumTemperature: 2.78e6, + }, + + EthylhexylEther: { + name: 'Ethylhexyl ether', + formula: 'C8H18O', + CAS: '5756-43-6', + C1: 77.523, + C2: -7978.8, + C3: -7.7757, + C4: 1.01e-17, + C5: 6, + minimumTemperature: 180, + maximumTemperature: 583, + pressureAtMinimumTemperature: 7.6e-4, + pressureAtMaximumTemperature: 2.46e6, + }, + + EthylisopropylEther: { + name: 'Ethylisopropyl ether', + formula: 'C5H12O', + CAS: '625-54-7', + C1: 57.723, + C2: -5236.9, + C3: -5.2136, + C4: 2.3e-17, + C5: 6, + minimumTemperature: 140, + maximumTemperature: 489, + pressureAtMinimumTemperature: 4.31e-3, + pressureAtMaximumTemperature: 3.414e6, + }, } as const; export function calculateDIPPRVaporPressure( From 8f7459a33e68b4081e20a9faa929446844e3f04c Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Fri, 30 Jul 2021 12:47:23 +0530 Subject: [PATCH 2/4] Update compound keys --- src/data/vapor-pressure-constants.ts | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index 9e5f02c..2731987 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -1507,7 +1507,7 @@ export const DIPPRVaporPressureDictionary: Record< //batch5 DiphenylEther: { - name: 'DiphenylEther', + name: 'Diphenyl ether', formula: 'C12H10O', CAS: '101-84-8', C1: 59.969, @@ -1522,7 +1522,7 @@ export const DIPPRVaporPressureDictionary: Record< }, DiphenylAmine: { - name: 'DiphenylAmine', + name: 'Diphenyl amine', formula: 'C6H15N', CAS: '142-84-7', C1: 54, @@ -1626,8 +1626,8 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMaximumTemperature: 5.594e6, }, - EthylBenzene: { - name: 'Ethyl benzene', + Ethylbenzene: { + name: 'Ethylbenzene', formula: 'C8H10', CAS: '100-41-4', C1: 89.063, @@ -1776,8 +1776,8 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMaximumTemperature: 6.85e6, }, - Ethyleneoxide: { - name: 'Ethyleneoxide', + EthyleneOxide: { + name: 'Ethylene oxide', formula: 'C2H4O', CAS: '75-21-8', C1: 91.944, From baca2f2242d5e3fa138dad89d0928d4e33b1aa07 Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Fri, 30 Jul 2021 16:21:08 +0530 Subject: [PATCH 3/4] Diphenyl amine=> Dipropyl amine --- src/data/vapor-pressure-constants.ts | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index 2731987..779fd99 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -1521,8 +1521,8 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMaximumTemperature: 3.097e6, }, - DiphenylAmine: { - name: 'Diphenyl amine', + DipropylAmine: { + name: 'Dipropyl amine', formula: 'C6H15N', CAS: '142-84-7', C1: 54, From 80a19ba396acad076ba77a504dfb632523427039 Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Fri, 30 Jul 2021 17:00:26 +0530 Subject: [PATCH 4/4] merge prev batches --- src/data/vapor-pressure-constants.ts | 300 ++++++++++++++++++++++++++- 1 file changed, 299 insertions(+), 1 deletion(-) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index 779fd99..e4c8a95 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -1504,7 +1504,305 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMaximumTemperature: 3.199e6, }, - //batch5 + DisopropylEther: { + name: 'Di-sopropyl ether', + formula: 'C6H14O', + CAS: '108-20-3', + C1: 41.631, + C2: -4668.7, + C3: -2.8551, + C4: 0.00063693, + C5: 1, + minimumTemperature: 187.65, + maximumTemperature: 500.05, + pressureAtMinimumTemperature: 6.86, + pressureAtMaximumTemperature: 2.869e6, + }, + + DisopropylKetone: { + name: 'Di-sopropyl ketone', + formula: 'C7H14O', + CAS: '565-80-0', + C1: 50.868, + C2: -6036.5, + C3: -4.066, + C4: 1.1326e-6, + C5: 2, + minimumTemperature: 204.81, + maximumTemperature: 576, + pressureAtMinimumTemperature: 8.21e-1, + pressureAtMaximumTemperature: 3.017e6, + }, + + '1,1Dimethoxyethane': { + name: '1,1-Dimethoxyethane', + formula: 'C4H10O2', + CAS: '534-15-6', + C1: 53.637, + C2: -5251.2, + C3: -4.5649, + C4: 1.68e-17, + C5: 6, + minimumTemperature: 159.95, + maximumTemperature: 507.8, + pressureAtMinimumTemperature: 9.45e-2, + pressureAtMaximumTemperature: 3.773e6, + }, + + '1,2Dimethoxypropane': { + name: '1,2-Dimethoxypropane', + formula: 'C5H12O2', + CAS: '7778-85-0', + C1: 62.097, + C2: -6174.9, + C3: -5.715, + C4: 1.23e-17, + C5: 6, + minimumTemperature: 226.1, + maximumTemperature: 543, + pressureAtMinimumTemperature: 4.5e1, + pressureAtMaximumTemperature: 3.447e6, + }, + + DimethylAcetylene: { + name: 'Dimethyl acetylene', + formula: 'C4H6', + CAS: '503-17-3', + C1: 66.592, + C2: -4999.8, + C3: -6.8387, + C4: 6.6793e-6, + C5: 2, + minimumTemperature: 240.91, + maximumTemperature: 473.2, + pressureAtMinimumTemperature: 6.12e3, + pressureAtMaximumTemperature: 4.87e6, + }, + + DimethylAmine: { + name: 'Dimethyl amine', + formula: 'C2H7N', + CAS: '124-40-3', + C1: 71.738, + C2: -5302, + C3: -7.3324, + C4: 6.42e-17, + C5: 6, + minimumTemperature: 180.96, + maximumTemperature: 437.2, + pressureAtMinimumTemperature: 7.56e1, + pressureAtMaximumTemperature: 5.258e6, + }, + + '2,3Dimethylbutane': { + name: '2,3-Dimethylbutane', + formula: 'C6H14', + CAS: '79-29-8', + C1: 77.161, + C2: -5691.1, + C3: -8.501, + C4: 8.0325e-6, + C5: 2, + minimumTemperature: 145.19, + maximumTemperature: 500, + pressureAtMinimumTemperature: 1.52e-2, + pressureAtMaximumTemperature: 3.13e6, + }, + + '1,1Dimethylcyclohexane': { + name: '1,1-Dimethylcyclohexane', + formula: 'C8H16', + CAS: '590-66-9', + C1: 81.184, + C2: -6927, + C3: -8.8498, + C4: 0.000005458, + C5: 2, + minimumTemperature: 239.66, + maximumTemperature: 591.15, + pressureAtMinimumTemperature: 6.06e1, + pressureAtMaximumTemperature: 2.939e6, + }, + + 'cis1,2Dimethylcyclohexane': { + name: 'cis-1,2-Dimethylcyclohexane', + formula: 'C8H16', + CAS: '2207-01-4', + C1: 78.952, + C2: -7075.4, + C3: -8.4344, + C4: 4.5035e-6, + C5: 2, + minimumTemperature: 223.16, + maximumTemperature: 606.15, + pressureAtMinimumTemperature: 6.41, + pressureAtMaximumTemperature: 2.939e6, + }, + + 'trans1,2Dimethylcyclohexane': { + name: 'trans-1,2-Dimethylcyclohexane', + formula: 'C8H16', + CAS: '6876-23-9', + C1: 78.429, + C2: -6882.1, + C3: -8.4129, + C4: 4.9831e-6, + C5: 2, + minimumTemperature: 184.99, + maximumTemperature: 596.15, + pressureAtMinimumTemperature: 8.04e-2, + pressureAtMaximumTemperature: 2.938e6, + }, + + DimethylDisulfide: { + name: 'Dimethyl disulfide', + formula: 'C2H6S2', + CAS: '624-92-0', + C1: 81.045, + C2: -6941.3, + C3: -8.777, + C4: 5.5501e-6, + C5: 2, + minimumTemperature: 188.44, + maximumTemperature: 615, + pressureAtMinimumTemperature: 2.07e-1, + pressureAtMaximumTemperature: 5.363e6, + }, + + DimethylEther: { + name: 'Dimethyl ether', + formula: 'C2H60', + CAS: '115-10-6', + C1: 44.704, + C2: -3525.6, + C3: -3.4444, + C4: 5.46e-17, + C5: 6, + minimumTemperature: 131.65, + maximumTemperature: 400.1, + pressureAtMinimumTemperature: 3.05, + pressureAtMaximumTemperature: 5.274e6, + }, + + NNDimethylFormamide: { + name: 'N,N-Dimethyl formamide', + formula: 'C3H7NO', + CAS: '68-12-2', + C1: 82.762, + C2: -7955.5, + C3: -8.8038, + C4: 4.2431e-6, + C5: 2, + minimumTemperature: 212.72, + maximumTemperature: 649.6, + pressureAtMinimumTemperature: 1.95e-1, + pressureAtMaximumTemperature: 4.365e6, + }, + + '2,3Dimethylpentane': { + name: '2,3-Dimethylpentane', + formula: 'C7H16', + CAS: '565-59-3', + C1: 78.335, + C2: -6348.7, + C3: -8.5105, + C4: 6.4311e-6, + C5: 2, + minimumTemperature: 160, + maximumTemperature: 537.3, + pressureAtMinimumTemperature: 1.26e-2, + pressureAtMaximumTemperature: 2.882e6, + }, + + DimethylPhthalate: { + name: 'Dimethyl phthalate', + formula: 'C10H10O4', + CAS: '131-11-3', + C1: 72.517, + C2: -10415, + C3: -6.755, + C4: 1.3269e-6, + C5: 2, + minimumTemperature: 274.18, + maximumTemperature: 766, + pressureAtMinimumTemperature: 3.72e-2, + pressureAtMaximumTemperature: 2.779e6, + }, + + Dimethylsilane: { + name: 'Dimethylsilane', + formula: 'C2H8Si', + CAS: '1111-74-6', + C1: 63.08, + C2: -4062.3, + C3: -6.425, + C4: 1.51e-16, + C5: 6, + minimumTemperature: 122.93, + maximumTemperature: 402, + pressureAtMinimumTemperature: 4.15e-1, + pressureAtMaximumTemperature: 3.561e6, + }, + + DimethylSulfide: { + name: 'Dimethyl sulfide', + formula: 'C2H6S', + CAS: '75-18-3', + C1: 84.39, + C2: -5740.6, + C3: -9.6454, + C4: 0.000010073, + C5: 2, + minimumTemperature: 174.88, + maximumTemperature: 503.04, + pressureAtMinimumTemperature: 7.86, + pressureAtMaximumTemperature: 5.533e6, + }, + + DimethylSulfoxide: { + name: 'Dimethyl sulfoxide', + formula: 'C2H6OS', + CAS: '67-68-5', + C1: 56.273, + C2: -7620.6, + C3: -4.6279, + C4: 4.3819e-7, + C5: 2, + minimumTemperature: 291.67, + maximumTemperature: 729, + pressureAtMinimumTemperature: 5.02e1, + pressureAtMaximumTemperature: 5.648e6, + }, + + DimethylTerephthalate: { + name: 'Dimethyl terephthalate', + formula: 'C10H10O4', + CAS: '120-61-6', + C1: 66.1795, + C2: -9870.41, + C3: -5.85599, + C4: 1.47e-18, + C5: 6, + minimumTemperature: 413.79, + maximumTemperature: 777.4, + pressureAtMinimumTemperature: 1.15e3, + pressureAtMaximumTemperature: 2.759e6, + }, + + '1,4Dioxane': { + name: '1,4-Dioxane', + formula: 'C4H8O2', + CAS: '123-91-1', + C1: 44.494, + C2: -5406.7, + C3: -3.1287, + C4: 2.89e-18, + C5: 6, + minimumTemperature: 284.95, + maximumTemperature: 587, + pressureAtMinimumTemperature: 2.53e3, + pressureAtMaximumTemperature: 5.158e6, + }, DiphenylEther: { name: 'Diphenyl ether',