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prehnerprehner
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Remove some individual mixtures from kij database in which the fitting was not successful
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‎parameters/pcsaft/rehner2023_binary.json‎

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@@ -86549,23 +86549,6 @@
8654986549
},
8655086550
"k_ij": 0.0359723340443148
8655186551
},
86552-
{
86553-
"id1": {
86554-
"cas": "96-14-0",
86555-
"name": "3-methylpentane",
86556-
"iupac_name": "3-methylpentane",
86557-
"smiles": "CCC(C)CC",
86558-
"inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3"
86559-
},
86560-
"id2": {
86561-
"cas": "75-46-7",
86562-
"name": "fluoroform [r23]",
86563-
"iupac_name": "fluoroform",
86564-
"smiles": "FC(F)F",
86565-
"inchi": "InChI=1S/CHF3/c2-1(3)4/h1H"
86566-
},
86567-
"k_ij": 0.4499450587748094
86568-
},
8656986552
{
8657086553
"id1": {
8657186554
"cas": "96-14-0",
@@ -119834,23 +119817,6 @@
119834119817
},
119835119818
"k_ij": -0.0341895680341987
119836119819
},
119837-
{
119838-
"id1": {
119839-
"cas": "111-27-3",
119840-
"name": "1-hexanol",
119841-
"iupac_name": "hexan-1-ol",
119842-
"smiles": "CCCCCCO",
119843-
"inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3"
119844-
},
119845-
"id2": {
119846-
"cas": "124-38-9",
119847-
"name": "carbon dioxide",
119848-
"iupac_name": "carbon dioxide",
119849-
"smiles": "O=C=O",
119850-
"inchi": "InChI=1S/CO2/c2-1-3"
119851-
},
119852-
"k_ij": 6.632298882242902
119853-
},
119854119820
{
119855119821
"id1": {
119856119822
"cas": "111-27-3",
@@ -120344,23 +120310,6 @@
120344120310
},
120345120311
"k_ij": -0.0010966442880431
120346120312
},
120347-
{
120348-
"id1": {
120349-
"cas": "93-58-3",
120350-
"name": "benzoic acid methyl ester",
120351-
"iupac_name": "methyl benzoate",
120352-
"smiles": "COC(=O)c1ccccc1",
120353-
"inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3"
120354-
},
120355-
"id2": {
120356-
"cas": "74-84-0",
120357-
"name": "ethane",
120358-
"iupac_name": "ethane",
120359-
"smiles": "CC",
120360-
"inchi": "InChI=1S/C2H6/c1-2/h1-2H3"
120361-
},
120362-
"k_ij": 0.1631175301508258
120363-
},
120364120313
{
120365120314
"id1": {
120366120315
"cas": "93-58-3",
@@ -124049,23 +123998,6 @@
124049123998
},
124050123999
"k_ij": 0.0087031658862691
124051124000
},
124052-
{
124053-
"id1": {
124054-
"cas": "98-86-2",
124055-
"name": "acetophenone",
124056-
"iupac_name": "1-phenylethanone",
124057-
"smiles": "CC(=O)c1ccccc1",
124058-
"inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3"
124059-
},
124060-
"id2": {
124061-
"cas": "124-38-9",
124062-
"name": "carbon dioxide",
124063-
"iupac_name": "carbon dioxide",
124064-
"smiles": "O=C=O",
124065-
"inchi": "InChI=1S/CO2/c2-1-3"
124066-
},
124067-
"k_ij": 0.2848709379215072
124068-
},
124069124001
{
124070124002
"id1": {
124071124003
"cas": "98-86-2",
@@ -125103,23 +125035,6 @@
125103125035
},
125104125036
"k_ij": 0.0158016391160656
125105125037
},
125106-
{
125107-
"id1": {
125108-
"cas": "111-84-2",
125109-
"name": "nonane",
125110-
"iupac_name": "nonane",
125111-
"smiles": "CCCCCCCCC",
125112-
"inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3"
125113-
},
125114-
"id2": {
125115-
"cas": "75-46-7",
125116-
"name": "fluoroform [r23]",
125117-
"iupac_name": "fluoroform",
125118-
"smiles": "FC(F)F",
125119-
"inchi": "InChI=1S/CHF3/c2-1(3)4/h1H"
125120-
},
125121-
"k_ij": 0.3182899213987358
125122-
},
125123125038
{
125124125039
"id1": {
125125125040
"cas": "111-84-2",
@@ -126089,23 +126004,6 @@
126089126004
},
126090126005
"k_ij": -0.0022399234812928
126091126006
},
126092-
{
126093-
"id1": {
126094-
"cas": "91-22-5",
126095-
"name": "quinoline",
126096-
"iupac_name": "quinoline",
126097-
"smiles": "c1ccc2ncccc2c1",
126098-
"inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H"
126099-
},
126100-
"id2": {
126101-
"cas": "124-38-9",
126102-
"name": "carbon dioxide",
126103-
"iupac_name": "carbon dioxide",
126104-
"smiles": "O=C=O",
126105-
"inchi": "InChI=1S/CO2/c2-1-3"
126106-
},
126107-
"k_ij": 6.899294370751789
126108-
},
126109126007
{
126110126008
"id1": {
126111126009
"cas": "91-22-5",
@@ -129404,23 +129302,6 @@
129404129302
},
129405129303
"k_ij": 0.0049400279865123
129406129304
},
129407-
{
129408-
"id1": {
129409-
"cas": "617-84-5",
129410-
"name": "n,n-diethylformamide",
129411-
"iupac_name": "n,n-diethylformamide",
129412-
"smiles": "CCN(C=O)CC",
129413-
"inchi": "InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3"
129414-
},
129415-
"id2": {
129416-
"cas": "124-38-9",
129417-
"name": "carbon dioxide",
129418-
"iupac_name": "carbon dioxide",
129419-
"smiles": "O=C=O",
129420-
"inchi": "InChI=1S/CO2/c2-1-3"
129421-
},
129422-
"k_ij": 7.176413043656005
129423-
},
129424129305
{
129425129306
"id1": {
129426129307
"cas": "111-55-7",
@@ -133433,23 +133314,6 @@
133433133314
},
133434133315
"k_ij": 0.0549489935229163
133435133316
},
133436-
{
133437-
"id1": {
133438-
"cas": "124-38-9",
133439-
"name": "carbon dioxide",
133440-
"iupac_name": "carbon dioxide",
133441-
"smiles": "O=C=O",
133442-
"inchi": "InChI=1S/CO2/c2-1-3"
133443-
},
133444-
"id2": {
133445-
"cas": "109-97-7",
133446-
"name": "pyrrole",
133447-
"iupac_name": "1h-pyrrole",
133448-
"smiles": "c1cc[nH]c1",
133449-
"inchi": "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H"
133450-
},
133451-
"k_ij": 0.2094694241908166
133452-
},
133453133317
{
133454133318
"id1": {
133455133319
"cas": "124-38-9",
@@ -134504,40 +134368,6 @@
134504134368
},
134505134369
"k_ij": 0.0002666912277734
134506134370
},
134507-
{
134508-
"id1": {
134509-
"cas": "124-38-9",
134510-
"name": "carbon dioxide",
134511-
"iupac_name": "carbon dioxide",
134512-
"smiles": "O=C=O",
134513-
"inchi": "InChI=1S/CO2/c2-1-3"
134514-
},
134515-
"id2": {
134516-
"cas": "100-80-1",
134517-
"name": "3-methylstyrene <3-vinyltoluene>",
134518-
"iupac_name": "1-ethenyl-3-methylbenzene",
134519-
"smiles": "C=Cc1cccc(C)c1",
134520-
"inchi": "InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3"
134521-
},
134522-
"k_ij": 0.2544936591207739
134523-
},
134524-
{
134525-
"id1": {
134526-
"cas": "124-38-9",
134527-
"name": "carbon dioxide",
134528-
"iupac_name": "carbon dioxide",
134529-
"smiles": "O=C=O",
134530-
"inchi": "InChI=1S/CO2/c2-1-3"
134531-
},
134532-
"id2": {
134533-
"cas": "616-47-7",
134534-
"name": "n-methylimidazole",
134535-
"iupac_name": "1-methylimidazole",
134536-
"smiles": "Cn1ccnc1",
134537-
"inchi": "InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3"
134538-
},
134539-
"k_ij": 0.3929372902247778
134540-
},
134541134371
{
134542134372
"id1": {
134543134373
"cas": "124-38-9",
@@ -134555,23 +134385,6 @@
134555134385
},
134556134386
"k_ij": 0.0326648467953868
134557134387
},
134558-
{
134559-
"id1": {
134560-
"cas": "124-38-9",
134561-
"name": "carbon dioxide",
134562-
"iupac_name": "carbon dioxide",
134563-
"smiles": "O=C=O",
134564-
"inchi": "InChI=1S/CO2/c2-1-3"
134565-
},
134566-
"id2": {
134567-
"cas": "123-35-3",
134568-
"name": "7-methyl-3-methylene-1,6-octadiene",
134569-
"iupac_name": "7-methyl-3-methylideneocta-1,6-diene",
134570-
"smiles": "C=CC(=C)CCC=C(C)C",
134571-
"inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3"
134572-
},
134573-
"k_ij": 4.943668405504934
134574-
},
134575134388
{
134576134389
"id1": {
134577134390
"cas": "124-38-9",
@@ -135082,23 +134895,6 @@
135082134895
},
135083134896
"k_ij": 0.1073851008983797
135084134897
},
135085-
{
135086-
"id1": {
135087-
"cas": "74-85-1",
135088-
"name": "ethylene",
135089-
"iupac_name": "ethene",
135090-
"smiles": "C=C",
135091-
"inchi": "InChI=1S/C2H4/c1-2/h1-2H2"
135092-
},
135093-
"id2": {
135094-
"cas": "677-21-4",
135095-
"name": "3,3,3-trifluoropropylene (r1243zf)",
135096-
"iupac_name": "3,3,3-trifluoroprop-1-ene",
135097-
"smiles": "C=CC(F)(F)F",
135098-
"inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2"
135099-
},
135100-
"k_ij": 0.7144647575284655
135101-
},
135102134898
{
135103134899
"id1": {
135104134900
"cas": "74-85-1",

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