From 8f45dedd6e7a9a44417c5b1b59a1a86cf97996d6 Mon Sep 17 00:00:00 2001 From: Rolf Stierle Date: Wed, 11 Mar 2026 14:41:34 +0100 Subject: [PATCH 1/4] Ideal gas cp parameterization of Burkhardt et al. added. --- CHANGELOG.md | 3 + parameters/ideal_gas/README.md | 6 + parameters/ideal_gas/burkhardt2025.json | 19756 ++++++++++++++++++++++ parameters/ideal_gas/literature.bib | 29 +- 4 files changed, 19785 insertions(+), 9 deletions(-) create mode 100644 parameters/ideal_gas/burkhardt2025.json diff --git a/CHANGELOG.md b/CHANGELOG.md index f7998e383..312e7418c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,10 +5,13 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## [Unreleased] +### Added +- Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. [#](https://github.com/feos-org/feos/pull/) ## [0.9.4] - 2026-03-09 ### Changed - Automatically detect VLLEs in `BinaryPhaseDiagram`. [#341](https://github.com/feos-org/feos/pull/341) +- Correct missing minus sign for `isothermal_compressibility`. [#342](https://github.com/feos-org/feos/pull/342) ### Fixed - Fixed the sign of the isothermal compressibility. [#342](https://github.com/feos-org/feos/pull/342) diff --git a/parameters/ideal_gas/README.md b/parameters/ideal_gas/README.md index f2c90f014..7bfde5db7 100644 --- a/parameters/ideal_gas/README.md +++ b/parameters/ideal_gas/README.md @@ -16,3 +16,9 @@ The parameters published in the DIPPR database itself are not publicly available |file|description|publication(s)| |-|-|:-:| [`joback1987.json`](joback1987.json) | group parameters by Joback and Reid; adjusted to the groups of [Sauer et al.](../pcsaft/README.md) | [🔗](https://doi.org/10.1080/00986448708960487)| + +## Parametrization of DIPPR 107 + +|file|description|publication(s)| +|-|-|:-:| +[`burkhardt2025.json`](burkhardt2025.json) | correlation parameters for equation DIPPR 107 | [🔗](https://doi.org/10.1021/acs.jced.5c00573)| diff --git a/parameters/ideal_gas/burkhardt2025.json b/parameters/ideal_gas/burkhardt2025.json new file mode 100644 index 000000000..dd06db0ff --- /dev/null +++ b/parameters/ideal_gas/burkhardt2025.json @@ -0,0 +1,19756 @@ +[ + { + "identifier": { + "cas": "100-00-5", + "name": "4-chloronitrobenzene", + "iupac_name": "1-chloro-4-nitrobenzene", + "formula": "C6H4ClNO2", + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Cl", + "inchi": "InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H" + }, + "DIPPR107": [ + 53180.074894897814, + 256917.6682450963, + 444.63389052213097, + -125660.90319721286, + 500.7155314072237 + ] + }, + { + "identifier": { + "cas": "100-25-4", + "name": "1,4-dinitrobenzene", + "iupac_name": "1,4-dinitrobenzene", + "formula": "C6H4N2O4", + "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]", + "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" + }, + "DIPPR107": [ + 52932.14406239011, + 307940.04117917136, + 415.36926824657104, + -176131.4426217048, + 472.6674320596712 + ] + }, + { + "identifier": { + "cas": "100-41-4", + "name": "ethylbenzene", + "iupac_name": "ethylbenzene", + "formula": "C8H10", + "smiles": "CCC1=CC=CC=C1", + "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "DIPPR107": [ + 37562.97613349787, + 352476.697414704, + 441.5394388769913, + -249549.80755668637, + 523.5571795914235 + ] + }, + { + "identifier": { + "cas": "100-42-5", + "name": "styrene", + "iupac_name": "styrene", + "formula": "C8H8", + "smiles": "C=CC1=CC=CC=C1", + "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" + }, + "DIPPR107": [ + 47229.82644101811, + 329906.52892506536, + 633.3644283271689, + -134108.53290891423, + 889.3005133014848 + ] + }, + { + "identifier": { + "cas": "100-47-0", + "name": "benzonitrile", + "iupac_name": "benzonitrile", + "formula": "C7H5N", + "smiles": "C1=CC=C(C=C1)C#N", + "inchi": "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" + }, + "DIPPR107": [ + 49261.56607270942, + 239260.54131047614, + 532.0667087746832, + -112032.57877986529, + 603.473313132854 + ] + }, + { + "identifier": { + "cas": "100-52-7", + "name": "benzaldehyde", + "iupac_name": "benzaldehyde", + "formula": "C7H6O", + "smiles": "C1=CC=C(C=C1)C=O", + "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" + }, + "DIPPR107": [ + 47849.8217835247, + 256335.96890810633, + 375.8333668457, + -220671.36390313957, + 445.549066195891 + ] + }, + { + "identifier": { + "cas": "100-64-1", + "name": "cyclohexanone oxime", + "iupac_name": "n-cyclohexylidenehydroxylamine", + "formula": "C6H11NO", + "smiles": "C1CCC(=NO)CC1", + "inchi": "InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2" + }, + "DIPPR107": [ + 58161.99397718894, + 349962.72210000234, + 460.9611709858292, + -249835.840516464, + 520.4430401474405 + ] + }, + { + "identifier": { + "cas": "100-66-3", + "name": "anisole", + "iupac_name": "anisole", + "formula": "C7H8O", + "smiles": "COC1=CC=CC=C1", + "inchi": "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" + }, + "DIPPR107": [ + 53644.032916848875, + 315952.20565075555, + 582.6579315401502, + -148663.1229507345, + 706.2673845894458 + ] + }, + { + "identifier": { + "cas": "100-80-1", + "name": "1-ethenyl-3-methylbenzene", + "iupac_name": "1-ethenyl-3-methylbenzene", + "formula": "C9H10", + "smiles": "CC1=CC(=CC=C1)C=C", + "inchi": "InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3" + }, + "DIPPR107": [ + 53570.0656030568, + 379194.29956874455, + 554.9662449734249, + -201200.7409477442, + 685.6956687375906 + ] + }, + { + "identifier": { + "cas": "10024-97-2", + "name": "nitrous oxide", + "iupac_name": "nitrous oxide", + "formula": "N2O", + "smiles": "[N-]=[N+]=O", + "inchi": "InChI=1S/N2O/c1-2-3" + }, + "DIPPR107": [ + 29330.85782662623, + 34293.187894550865, + 1181.2951623288536, + 23014.821661098373, + 492.8438253961903 + ] + }, + { + "identifier": { + "cas": "10025-78-2", + "name": "trichlorosilane", + "iupac_name": "trichlorosilane", + "formula": "Cl3HSi", + "smiles": "[SiH](Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl3HSi/c1-4(2)3/h4H" + }, + "DIPPR107": [ + 45100.55220922898, + 61652.370351589256, + 379.9008684292247, + -17390.358053265405, + 515.7751881129785 + ] + }, + { + "identifier": { + "cas": "10025-87-3", + "name": "phosphorus oxychloride", + "iupac_name": "phosphoryl trichloride", + "formula": "Cl3OP", + "smiles": "O=P(Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl3OP/c1-5(2,3)4" + }, + "DIPPR107": [ + 50063.242268025344, + 57936.973326413594, + 730.5431867818018, + 54412.93684748274, + 337.6379518778381 + ] + }, + { + "identifier": { + "cas": "10026-04-7", + "name": "tetrachlorosilane", + "iupac_name": "tetrachlorosilane", + "formula": "Cl4Si", + "smiles": "[Si](Cl)(Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl4Si/c1-5(2,3)4" + }, + "DIPPR107": [ + 37316.5720195124, + 70757.53052758532, + 173.77009378874456, + -32331.37551880692, + 209.1225425983129 + ] + }, + { + "identifier": { + "cas": "10026-13-8", + "name": "phosphorus pentachloride", + "iupac_name": "pentachloro-lambda5-phosphane", + "formula": "Cl5P", + "smiles": "P(Cl)(Cl)(Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl5P/c1-6(2,3,4)5" + }, + "DIPPR107": [ + 33657.69063256162, + 99409.62715259263, + 191.5538522482704, + -26320.646704844035, + 211.5408431227797 + ] + }, + { + "identifier": { + "cas": "10028-15-6", + "name": "ozone", + "iupac_name": "ozone", + "formula": "O3", + "smiles": "[O-][O+]=O", + "inchi": "InChI=1S/O3/c1-3-2" + }, + "DIPPR107": [ + 33234.706071582725, + 24771.07598464154, + 995.9602413401784, + 14397.394923008127, + 556.3743585226352 + ] + }, + { + "identifier": { + "cas": "1003-09-4", + "name": "2-bromothiophene", + "iupac_name": "2-bromothiophene", + "formula": "C4H3BrS", + "smiles": "C1=CSC(=C1)Br", + "inchi": "InChI=1S/C4H3BrS/c5-4-2-1-3-6-4/h1-3H" + }, + "DIPPR107": [ + 43070.31613437398, + 153046.54963403475, + 433.5885290508053, + -84129.65872358401, + 485.5974080650009 + ] + }, + { + "identifier": { + "cas": "1003-66-3", + "name": "deuteriooxybenzene", + "iupac_name": "deuteriooxybenzene", + "formula": "C6H6O", + "smiles": "C1=CC=C(C=C1)O", + "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i/hD" + }, + "DIPPR107": [ + 34082.35864586902, + 239214.1785934736, + 389.5025050080686, + -166275.73947598308, + 458.1594629908868 + ] + }, + { + "identifier": { + "cas": "10034-85-2", + "name": "hydriodic acid", + "iupac_name": "iodane", + "formula": "HI", + "smiles": "I", + "inchi": "InChI=1S/HI/h1H" + }, + "DIPPR107": [ + 29132.00139333561, + 12016.822232803499, + 3888.68196457664, + 9846.232914264197, + 1654.4434552585317 + ] + }, + { + "identifier": { + "cas": "10035-10-6", + "name": "hydrogen bromide", + "iupac_name": "bromane", + "formula": "BrH", + "smiles": "Br", + "inchi": "InChI=1S/BrH/h1H" + }, + "DIPPR107": [ + 29128.716271720205, + 11877.726907461269, + 4327.37295807587, + 9699.802875251782, + 1876.4022114885272 + ] + }, + { + "identifier": { + "cas": "10043-35-3", + "name": "boric acid", + "iupac_name": "boric acid", + "formula": "BH3O3", + "smiles": "B(O)(O)O", + "inchi": "InChI=1S/BH3O3/c2-1(3)4/h2-4H" + }, + "DIPPR107": [ + 37830.608911615294, + 115144.36125344413, + 549.4008294735887, + -49868.865952173815, + 755.2624997760822 + ] + }, + { + "identifier": { + "cas": "10049-04-4", + "name": "chlorine dioxide", + "iupac_name": "chlorite", + "formula": "ClO2", + "smiles": "O=Cl[O]", + "inchi": "InChI=1S/ClO2/c2-1-3" + }, + "DIPPR107": [ + 34141.13578313469, + 25829.87483357693, + 1175.738248880106, + 21677.41532336989, + 538.8289684820745 + ] + }, + { + "identifier": { + "cas": "10102-03-1", + "name": "dinitrogen pentaoxide", + "iupac_name": "nitro nitrate", + "formula": "N2O5", + "smiles": "[N+](=O)([O-])O[N+](=O)[O-]", + "inchi": "InChI=1S/N2O5/c3-1(4)7-2(5)6" + }, + "DIPPR107": [ + 48391.221939961586, + 100563.1883642375, + 417.0150567294773, + -47330.39430185865, + 478.4076467426666 + ] + }, + { + "identifier": { + "cas": "10102-43-9", + "name": "nitric oxide", + "iupac_name": "nitric oxide", + "formula": "NO", + "smiles": "[N]=O", + "inchi": "InChI=1S/NO/c1-2" + }, + "DIPPR107": [ + 32316.549466111934, + 5613.5516919162055, + 1511.7347497145022, + -5957.694243804317, + 452.96460231325466 + ] + }, + { + "identifier": { + "cas": "10102-44-0", + "name": "nitrogen peroxide", + "iupac_name": "nitrogen dioxide", + "formula": "NO2", + "smiles": "N(=O)[O]", + "inchi": "InChI=1S/NO2/c2-1-3" + }, + "DIPPR107": [ + 33392.78773390814, + 27149.388721789794, + 1494.4864624091551, + 18617.466827565266, + 704.5486445449214 + ] + }, + { + "identifier": { + "cas": "10112-09-1", + "name": "chloromethyl silane", + "iupac_name": "chloromethylsilane", + "formula": "CH5ClSi", + "smiles": "C([SiH3])Cl", + "inchi": "InChI=1S/CH5ClSi/c2-1-3/h1H2,3H3" + }, + "DIPPR107": [ + 38236.49294336205, + 136950.6668650248, + 534.1551576926595, + -64886.093072755124, + 701.096553801804 + ] + }, + { + "identifier": { + "cas": "102-54-5", + "name": "dicyclopentadienyliron", + "iupac_name": "cyclopenta-1,3-diene; iron(+2) cation", + "formula": "C10H10Fe", + "smiles": "C1=C[CH]C=C1.C1=C[CH]C=C1.[Fe]", + "inchi": "InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" + }, + "DIPPR107": [ + 108486.73631752566, + 395365.24299517286, + 1721.8420537548857, + 321913.848232201, + 785.594849492976 + ] + }, + { + "identifier": { + "cas": "102687-65-0", + "name": "102687-65-0", + "iupac_name": "(e)-1-chloro-3,3,3-trifluoroprop-1-ene", + "formula": "C3H2ClF3", + "smiles": "C(=CCl)C(F)(F)F", + "inchi": "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+" + }, + "DIPPR107": [ + 54505.45363157262, + 142668.4709119692, + 397.5544740212037, + -75327.27682054871, + 457.2875668706608 + ] + }, + { + "identifier": { + "cas": "10294-34-5", + "name": "boron trichloride", + "iupac_name": "trichloroborane", + "formula": "BCl3", + "smiles": "B(Cl)(Cl)Cl", + "inchi": "InChI=1S/BCl3/c2-1(3)4" + }, + "DIPPR107": [ + 30085.76694129702, + 52653.01157884732, + 215.0658312147821, + -29868.566728550428, + 278.75218333371595 + ] + }, + { + "identifier": { + "cas": "103-65-1", + "name": "propylbenzene", + "iupac_name": "propylbenzene", + "formula": "C9H12", + "smiles": "CCCC1=CC=CC=C1", + "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" + }, + "DIPPR107": [ + 45688.952414256455, + 428155.08613587177, + 541.1989409457761, + -229314.51960031953, + 673.4576893496076 + ] + }, + { + "identifier": { + "cas": "103-71-9", + "name": "phenyl isocyanate", + "iupac_name": "isocyanatobenzene", + "formula": "C7H5NO", + "smiles": "C1=CC=C(C=C1)N=C=O", + "inchi": "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" + }, + "DIPPR107": [ + 54389.384257054284, + 260865.13103496103, + 542.5417774791441, + -114287.63210789092, + 625.0916824283244 + ] + }, + { + "identifier": { + "cas": "103905-53-9", + "name": "cyclopenta-1,3-dien-1-ol", + "iupac_name": "cyclopenta-1,3-dien-1-ol", + "formula": "C5H6O", + "smiles": "C1C=CC=C1O", + "inchi": "InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-3,6H,4H2" + }, + "DIPPR107": [ + 38863.92209580947, + 233257.66732952782, + 527.711590389548, + -130636.19763039035, + 639.5926725170259 + ] + }, + { + "identifier": { + "cas": "103905-54-0", + "name": "cyclopenta-1,4-dien-1-ol", + "iupac_name": "cyclopenta-1,4-dien-1-ol", + "formula": "C5H6O", + "smiles": "C1C=CC(=C1)O", + "inchi": "InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3-4,6H,2H2" + }, + "DIPPR107": [ + 39127.11344075392, + 233059.92777734518, + 530.6082547456929, + -129079.84524011039, + 642.880713490482 + ] + }, + { + "identifier": { + "cas": "104-51-8", + "name": "butylbenzene", + "iupac_name": "butylbenzene", + "formula": "C10H14", + "smiles": "CCCCC1=CC=CC=C1", + "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" + }, + "DIPPR107": [ + 53814.92869501506, + 487842.44862098317, + 540.0705815053647, + -263490.83953036374, + 675.554368608294 + ] + }, + { + "identifier": { + "cas": "104-72-3", + "name": "1-phenyldecane", + "iupac_name": "decylbenzene", + "formula": "C16H26", + "smiles": "CCCCCCCCCCC1=CC=CC=C1", + "inchi": "InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3" + }, + "DIPPR107": [ + 102570.78637956663, + 842886.5928305215, + 529.1205805499558, + -474926.1684081194, + 671.6902934187515 + ] + }, + { + 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"identifier": { + "cas": "353-66-2", + "name": "difluorodimethylsilane", + "iupac_name": "difluoro(dimethyl)silane", + "formula": "C2H6F2Si", + "smiles": "C[Si](C)(F)F", + "inchi": "InChI=1S/C2H6F2Si/c1-5(2,3)4/h1-2H3" + }, + "DIPPR107": [ + 59610.80602249284, + 176567.79292732035, + 523.5856975080627, + -94239.23430593144, + 676.851851815168 + ] + }, + { + "identifier": { + "cas": "353-82-2", + "name": "dichlorofluoro acetonitrile", + "iupac_name": "2,2-dichloro-2-fluoroacetonitrile", + "formula": "C2Cl2FN", + "smiles": "C(#N)C(F)(Cl)Cl", + "inchi": "InChI=1S/C2Cl2FN/c3-2(4,5)1-6" + }, + "DIPPR107": [ + 52420.29098729518, + 81357.65718354074, + 450.57053597966734, + -18360.83100347725, + 715.7463884969576 + ] + }, + { + "identifier": { + "cas": "353-83-3", + "name": "1,1,1-trifluoro-2-iodoethane", + "iupac_name": "1,1,1-trifluoro-2-iodoethane", + "formula": "C2H2F3I", + "smiles": "C(C(F)(F)F)I", + "inchi": "InChI=1S/C2H2F3I/c3-2(4,5)1-6/h1H2" + }, + "DIPPR107": [ + 52338.200541756385, 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"C1=CC=C(C=C1)[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/C6H5Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H" + }, + "DIPPR107": [ + 76232.64678043827, + 268515.8736496223, + 525.873385913651, + -105156.1437864212, + 674.821896483574 + ] + }, + { + "identifier": { + "cas": "98-82-8", + "name": "cumene", + "iupac_name": "cumene", + "formula": "C9H12", + "smiles": "CC(C)C1=CC=CC=C1", + "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" + }, + "DIPPR107": [ + 60656.59660915568, + 415831.2032770275, + 589.7361354799268, + -203933.6298465186, + 711.3350388251906 + ] + }, + { + "identifier": { + "cas": "98-83-9", + "name": "alpha-methylstyrene", + "iupac_name": "prop-1-en-2-ylbenzene", + "formula": "C9H10", + "smiles": "CC(=C)C1=CC=CC=C1", + "inchi": "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" + }, + "DIPPR107": [ + 57286.91205273227, + 375775.3020662132, + 564.1129349408203, + -197687.10208104504, + 691.490839278181 + ] + }, + { + "identifier": { + "cas": "99-65-0", + "name": "1,3-dinitrobenzene", + "iupac_name": "1,3-dinitrobenzene", + "formula": "C6H4N2O4", + "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", + "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" + }, + "DIPPR107": [ + 55660.29156241827, + 305304.12155254843, + 413.9036871762977, + -180137.47692949823, + 472.5760491099391 + ] + }, + { + "identifier": { + "cas": "992-94-9", + "name": "992-94-9", + "iupac_name": "methylsilane", + "formula": "CH6Si", + "smiles": "C[SiH3]", + "inchi": "InChI=1S/CH6Si/c1-2/h1-2H3" + }, + "DIPPR107": [ + 32525.085081747395, + 140286.936435834, + 553.0301764043825, + -80418.38819336775, + 693.8521899134622 + ] + }, + { + "identifier": { + "cas": "993-00-0", + "name": "chloromethyl-silane", + "iupac_name": "chloro(methyl)silane", + "formula": "CH5ClSi", + "smiles": "C[SiH2]Cl", + "inchi": "InChI=1S/CH5ClSi/c1-3-2/h3H2,1H3" + }, + "DIPPR107": [ + 39448.87162624037, + 132011.66069670013, + 523.9711008450611, + -67782.56650354588, + 684.6564923792586 + ] + }, + { + "identifier": { + "cas": "10022-50-1", + "name": "nitryl fluoride", + "iupac_name": "nitryl fluoride", + "formula": "FNO2", + "smiles": "O=N(=O)F", + "inchi": "InChI=1S/FNO2/c1-2(3)4" + }, + "DIPPR107": [ + 35246.5417795949, + 47767.95435852145, + 1043.8355205094765, + 33379.396792019455, + 491.1354541937442 + ] + }, + { + "identifier": { + "cas": "6928-45-6", + "name": "", + "iupac_name": "", + "formula": "C2H2Br2", + "smiles": "BrC=CBr", + "inchi": "InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1-/i1D,2D" + }, + "DIPPR107": [ + 41434.70472948246, + 87262.72004383204, + 426.30368376624654, + -36065.821504308165, + 533.2223230352424 + ] + } +] \ No newline at end of file diff --git a/parameters/ideal_gas/literature.bib b/parameters/ideal_gas/literature.bib index d5bf9c51d..f94740b53 100644 --- a/parameters/ideal_gas/literature.bib +++ b/parameters/ideal_gas/literature.bib @@ -1,23 +1,34 @@ @article{Joback1987Jul, author = {Joback, K. G. and Reid, R. C.}, title = {{ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS}}, + doi = {10.1080/00986448708960487}, + issn = {0098-6445}, journal = {Chem. Eng. Commun.}, - volume = {57}, + month = jul, number = {1-6}, pages = {233--243}, - year = {1987}, - month = jul, - issn = {0098-6445}, publisher = {Taylor {\&} Francis}, - doi = {10.1080/00986448708960487} + volume = {57}, + year = {1987} } @book{poling2000, - title = {The Properties of Gases and Liquids 5E}, author = {Poling, B.E. and Prausnitz, J.M. and O'Connell, J.P.}, + title = {The Properties of Gases and Liquids 5E}, isbn = {9780071499996}, lccn = {00061622}, + publisher = {McGraw Hill LLC}, series = {McGraw Hill professional}, - year = {2000}, - publisher = {McGraw Hill LLC} -} \ No newline at end of file + year = {2000} +} + +@article{burkhardt2025, + author = {Burkhardt, Julia and Bauer, Gernot and Stierle, Rolf and Gross, Joachim}, + title = {{A New Group-Contribution Approach for Ideal Gas Heat Capacity, Critical Temperature and Normal Boiling Point}}, + doi = {10.1021/acs.jced.5c00573}, + journal = {Journal of Chemical \& Engineering Data}, + number = {1}, + pages = {6--23}, + volume = {71}, + year = {2026} +} From 9ab03fccac4c2a0a2aaf725afb3747b9f4c41d2a Mon Sep 17 00:00:00 2001 From: Rolf Stierle Date: Wed, 11 Mar 2026 14:55:18 +0100 Subject: [PATCH 2/4] Fix pull request reference in CHANGELOG.md Updated the changelog to include the correct pull request number for the DIPPR107 parameterization. --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 312e7418c..10a5e2976 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,7 +6,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [Unreleased] ### Added -- Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. [#](https://github.com/feos-org/feos/pull/) +- Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. [#344](https://github.com/feos-org/feos/pull/344) ## [0.9.4] - 2026-03-09 ### Changed From 3367ba4f9353396e64ecb0cf75b785a5d697f14a Mon Sep 17 00:00:00 2001 From: Rolf Stierle Date: Wed, 11 Mar 2026 18:34:00 +0100 Subject: [PATCH 3/4] Changelog corrected. --- CHANGELOG.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 312e7418c..371acf281 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,12 +6,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [Unreleased] ### Added -- Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. [#](https://github.com/feos-org/feos/pull/) +- Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. [#344](https://github.com/feos-org/feos/pull/344) ## [0.9.4] - 2026-03-09 ### Changed - Automatically detect VLLEs in `BinaryPhaseDiagram`. [#341](https://github.com/feos-org/feos/pull/341) -- Correct missing minus sign for `isothermal_compressibility`. [#342](https://github.com/feos-org/feos/pull/342) ### Fixed - Fixed the sign of the isothermal compressibility. [#342](https://github.com/feos-org/feos/pull/342) From 7a5b5b8e90f4b74856bc623f9442d5e5c3316125 Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Sat, 14 Mar 2026 19:54:25 +0100 Subject: [PATCH 4/4] Use existing DIPPR table in readme for parameters --- parameters/ideal_gas/README.md | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/parameters/ideal_gas/README.md b/parameters/ideal_gas/README.md index 7bfde5db7..6f1feca87 100644 --- a/parameters/ideal_gas/README.md +++ b/parameters/ideal_gas/README.md @@ -10,15 +10,10 @@ The parameters published in the DIPPR database itself are not publicly available |file|description|publication(s)| |-|-|:-:| [`poling2000.json`](poling2000.json) | correlation parameters published in "The Properties of Gases and Liquids, 5th edition" | | +[`burkhardt2025.json`](burkhardt2025.json) | correlation parameters for equation DIPPR 107 | [🔗](https://doi.org/10.1021/acs.jced.5c00573)| ## Joback group-contribution model |file|description|publication(s)| |-|-|:-:| [`joback1987.json`](joback1987.json) | group parameters by Joback and Reid; adjusted to the groups of [Sauer et al.](../pcsaft/README.md) | [🔗](https://doi.org/10.1080/00986448708960487)| - -## Parametrization of DIPPR 107 - -|file|description|publication(s)| -|-|-|:-:| -[`burkhardt2025.json`](burkhardt2025.json) | correlation parameters for equation DIPPR 107 | [🔗](https://doi.org/10.1021/acs.jced.5c00573)|