ABSTRACT

Vapor liquid equilibria (VLE) for six systems at 353 K and activity coefficients at infinite dilution (c1) for various solutes (alkanes, alkenes, cycloalkanes, cycloalkenes, aromatics, alcohols, ketones, esters, ethers, and water) in the ionic liquids; 1-ethyl-3- methyl-imidazolium bis(trifluoromethylsulfonyl)imide [EMIM][BTI], 1-hexyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl) imide [HMIM][BTI], 1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide [OMIM][BTI], and 1-butyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide [BMPYR][BTI] have been determined in the temperature range from (303 to 333) K. Additionally, c1i were measured for seven solutes in the binary mixture of [EMIM][BTI] and [BMIM][BTI]. Furthermore the densities of the investigated ionic liquids were measured in the temperature range from (293.15 to 353.15) K. The new and the already available data for the various systems of imidazolium bis(trifluoromethylsulfonyl)imides [RR?IM][BTI] with alkanes, alkenes, cyclic hydrocarbons and alcohols were used to fit the required group interaction parameters for he group contribution methods original and mod. UNIFAC(Do). The predicted results were compared with the xperimental data and the results using COSMO-RS(Ol).

Compounds

#	Formula	Name
1	C8H11F6N3O4S2	1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
2	C10H15F6N3O4S2	1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
3	C12H19F6N3O4S2	1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
4	C14H23F6N3O4S2	1-octyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
5	C11H20F6N2O4S2	1-butyl-1-methylpyrrolidinium bis[(trifluoromethyl)sulfonyl]imide
6	C5H12	pentane
7	C6H14	hexane
8	C7H16	heptane
9	C8H18	octane
10	C5H10	1-pentene
11	C6H12	hex-1-ene
12	C7H14	1-heptene
13	C8H16	oct-1-ene
14	C5H10	cyclopentane
15	C6H12	cyclohexane
16	C6H10	cyclohexene
17	C6H6	benzene
18	C7H8	toluene
19	C8H10	1,3-dimethylbenzene
20	C8H10	1,4-dimethylbenzene
21	C3H6O	acetone
22	C4H8O	butanone
23	C5H10O	pentan-2-one
24	CH4O	methanol
25	C2H6O	ethanol
26	C3H8O	propan-1-ol
27	C3H8O	propan-2-ol
28	C4H8O	tetrahydrofuran
29	C6H14O	diisopropyl ether
30	C6H14O	2-ethoxy-2-methylpropane
31	C6H14O	2-methoxy-2-methylbutane
32	C8H10	1,2-dimethylbenzene
33	H2O	water
34	C5H8	cyclopentene

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	14
POMD	4	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	10
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	11
POMD	6 3	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	dilutor	4
POMD	6 3	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	Chromatography	4
POMD	7 3	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	Chromatography	4
POMD	7 3	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	dilutor	4
POMD	8 3	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	dilutor	4
POMD	8 3	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	Chromatography	4
POMD	9 3	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mole fraction - 9; Liquid	Liquid Gas	dilutor	4
POMD	9 3	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mole fraction - 9; Liquid	Liquid Gas	Chromatography	4
POMD	10 3	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	dilutor	4
POMD	10 3	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	Chromatography	4
POMD	11 3	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	dilutor	4
POMD	11 3	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	Chromatography	4
POMD	12 3	Activity coefficient - 12 ; Liquid	Temperature, K; Liquid	Mole fraction - 12; Liquid	Liquid Gas	dilutor	4
POMD	12 3	Activity coefficient - 12 ; Liquid	Temperature, K; Liquid	Mole fraction - 12; Liquid	Liquid Gas	Chromatography	4
POMD	13 3	Activity coefficient - 13 ; Liquid	Temperature, K; Liquid	Mole fraction - 13; Liquid	Liquid Gas	dilutor	4
POMD	13 3	Activity coefficient - 13 ; Liquid	Temperature, K; Liquid	Mole fraction - 13; Liquid	Liquid Gas	Chromatography	4
POMD	14 3	Activity coefficient - 14 ; Liquid	Temperature, K; Liquid	Mole fraction - 14; Liquid	Liquid Gas	dilutor	4
POMD	15 3	Activity coefficient - 15 ; Liquid	Temperature, K; Liquid	Mole fraction - 15; Liquid	Liquid Gas	dilutor	4
POMD	15 3	Activity coefficient - 15 ; Liquid	Temperature, K; Liquid	Mole fraction - 15; Liquid	Liquid Gas	Chromatography	4
POMD	15 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 15; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	12
POMD	16 3	Activity coefficient - 16 ; Liquid	Temperature, K; Liquid	Mole fraction - 16; Liquid	Liquid Gas	dilutor	4
POMD	16 3	Activity coefficient - 16 ; Liquid	Temperature, K; Liquid	Mole fraction - 16; Liquid	Liquid Gas	Chromatography	4
POMD	16 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 16; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	27
POMD	17 3	Activity coefficient - 17 ; Liquid	Temperature, K; Liquid	Mole fraction - 17; Liquid	Liquid Gas	Chromatography	4
POMD	18 3	Activity coefficient - 18 ; Liquid	Temperature, K; Liquid	Mole fraction - 18; Liquid	Liquid Gas	Chromatography	4
POMD	19 3	Activity coefficient - 19 ; Liquid	Temperature, K; Liquid	Mole fraction - 19; Liquid	Liquid Gas	Chromatography	4
POMD	20 3	Activity coefficient - 20 ; Liquid	Temperature, K; Liquid	Mole fraction - 20; Liquid	Liquid Gas	Chromatography	4
POMD	21 3	Activity coefficient - 21 ; Liquid	Temperature, K; Liquid	Mole fraction - 21; Liquid	Liquid Gas	dilutor	4
POMD	22 3	Activity coefficient - 22 ; Liquid	Temperature, K; Liquid	Mole fraction - 22; Liquid	Liquid Gas	Chromatography	4
POMD	23 3	Activity coefficient - 23 ; Liquid	Temperature, K; Liquid	Mole fraction - 23; Liquid	Liquid Gas	Chromatography	4
POMD	24 3	Activity coefficient - 24 ; Liquid	Temperature, K; Liquid	Mole fraction - 24; Liquid	Liquid Gas	dilutor	3
POMD	24 3	Activity coefficient - 24 ; Liquid	Temperature, K; Liquid	Mole fraction - 24; Liquid	Liquid Gas	Chromatography	4
POMD	24 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 24; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	30
POMD	25 3	Activity coefficient - 25 ; Liquid	Temperature, K; Liquid	Mole fraction - 25; Liquid	Liquid Gas	Chromatography	4
POMD	25 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 25; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	28
POMD	26 3	Activity coefficient - 26 ; Liquid	Temperature, K; Liquid	Mole fraction - 26; Liquid	Liquid Gas	Chromatography	4
POMD	27 3	Activity coefficient - 27 ; Liquid	Temperature, K; Liquid	Mole fraction - 27; Liquid	Liquid Gas	dilutor	4
POMD	27 3	Activity coefficient - 27 ; Liquid	Temperature, K; Liquid	Mole fraction - 27; Liquid	Liquid Gas	Chromatography	4
POMD	28 3	Activity coefficient - 28 ; Liquid	Temperature, K; Liquid	Mole fraction - 28; Liquid	Liquid Gas	Chromatography	4
POMD	29 3	Activity coefficient - 29 ; Liquid	Temperature, K; Liquid	Mole fraction - 29; Liquid	Liquid Gas	Chromatography	4
POMD	30 3	Activity coefficient - 30 ; Liquid	Temperature, K; Liquid	Mole fraction - 30; Liquid	Liquid Gas	Chromatography	4
POMD	31 3	Activity coefficient - 31 ; Liquid	Temperature, K; Liquid	Mole fraction - 31; Liquid	Liquid Gas	Chromatography	4
POMD	6 4	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	Chromatography	4
POMD	6 4	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	dilutor	4
POMD	7 4	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	Chromatography	4
POMD	7 4	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	dilutor	4
POMD	8 4	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	Chromatography	4
POMD	8 4	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	dilutor	4
POMD	9 4	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mole fraction - 9; Liquid	Liquid Gas	Chromatography	4
POMD	10 4	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	Chromatography	4
POMD	10 4	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	dilutor	4
POMD	11 4	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	Chromatography	4
POMD	11 4	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	dilutor	4
POMD	12 4	Activity coefficient - 12 ; Liquid	Temperature, K; Liquid	Mole fraction - 12; Liquid	Liquid Gas	Chromatography	4
POMD	12 4	Activity coefficient - 12 ; Liquid	Temperature, K; Liquid	Mole fraction - 12; Liquid	Liquid Gas	dilutor	4
POMD	13 4	Activity coefficient - 13 ; Liquid	Temperature, K; Liquid	Mole fraction - 13; Liquid	Liquid Gas	Chromatography	4
POMD	14 4	Activity coefficient - 14 ; Liquid	Temperature, K; Liquid	Mole fraction - 14; Liquid	Liquid Gas	dilutor	4
POMD	15 4	Activity coefficient - 15 ; Liquid	Temperature, K; Liquid	Mole fraction - 15; Liquid	Liquid Gas	Chromatography	4
POMD	15 4	Activity coefficient - 15 ; Liquid	Temperature, K; Liquid	Mole fraction - 15; Liquid	Liquid Gas	dilutor	4
POMD	16 4	Activity coefficient - 16 ; Liquid	Temperature, K; Liquid	Mole fraction - 16; Liquid	Liquid Gas	Chromatography	4
POMD	16 4	Activity coefficient - 16 ; Liquid	Temperature, K; Liquid	Mole fraction - 16; Liquid	Liquid Gas	dilutor	4
POMD	17 4	Activity coefficient - 17 ; Liquid	Temperature, K; Liquid	Mole fraction - 17; Liquid	Liquid Gas	Chromatography	4
POMD	18 4	Activity coefficient - 18 ; Liquid	Temperature, K; Liquid	Mole fraction - 18; Liquid	Liquid Gas	Chromatography	4
POMD	19 4	Activity coefficient - 19 ; Liquid	Temperature, K; Liquid	Mole fraction - 19; Liquid	Liquid Gas	Chromatography	4
POMD	32 4	Activity coefficient - 32 ; Liquid	Temperature, K; Liquid	Mole fraction - 32; Liquid	Liquid Gas	Chromatography	4
POMD	20 4	Activity coefficient - 20 ; Liquid	Temperature, K; Liquid	Mole fraction - 20; Liquid	Liquid Gas	Chromatography	4
POMD	24 4	Activity coefficient - 24 ; Liquid	Temperature, K; Liquid	Mole fraction - 24; Liquid	Liquid Gas	Chromatography	4
POMD	25 4	Activity coefficient - 25 ; Liquid	Temperature, K; Liquid	Mole fraction - 25; Liquid	Liquid Gas	Chromatography	4
POMD	26 4	Activity coefficient - 26 ; Liquid	Temperature, K; Liquid	Mole fraction - 26; Liquid	Liquid Gas	Chromatography	4
POMD	33 4	Activity coefficient - 33 ; Liquid	Temperature, K; Liquid	Mole fraction - 33; Liquid	Liquid Gas	Chromatography	4
POMD	33 4	Activity coefficient - 33 ; Liquid	Temperature, K; Liquid	Mole fraction - 33; Liquid	Liquid Gas	dilutor	3
POMD	34 4	Activity coefficient - 34 ; Liquid	Temperature, K; Liquid	Mole fraction - 34; Liquid	Liquid Gas	dilutor	4
POMD	6 5	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	dilutor	4
POMD	7 5	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	dilutor	4
POMD	8 5	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	dilutor	4
POMD	9 5	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mole fraction - 9; Liquid	Liquid Gas	dilutor	4
POMD	14 5	Activity coefficient - 14 ; Liquid	Temperature, K; Liquid	Mole fraction - 14; Liquid	Liquid Gas	dilutor	4
POMD	15 5	Activity coefficient - 15 ; Liquid	Temperature, K; Liquid	Mole fraction - 15; Liquid	Liquid Gas	dilutor	4
POMD	17 5	Activity coefficient - 17 ; Liquid	Temperature, K; Liquid	Mole fraction - 17; Liquid	Liquid Gas	dilutor	4
POMD	10 5	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	dilutor	4
POMD	11 5	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	dilutor	4
POMD	12 5	Activity coefficient - 12 ; Liquid	Temperature, K; Liquid	Mole fraction - 12; Liquid	Liquid Gas	dilutor	4
POMD	13 5	Activity coefficient - 13 ; Liquid	Temperature, K; Liquid	Mole fraction - 13; Liquid	Liquid Gas	dilutor	4
POMD	22 5	Activity coefficient - 22 ; Liquid	Temperature, K; Liquid	Mole fraction - 22; Liquid	Liquid Gas	dilutor	4
POMD	23 5	Activity coefficient - 23 ; Liquid	Temperature, K; Liquid	Mole fraction - 23; Liquid	Liquid Gas	dilutor	4
POMD	25 5	Activity coefficient - 25 ; Liquid	Temperature, K; Liquid	Mole fraction - 25; Liquid	Liquid Gas	dilutor	4
POMD	27 5	Activity coefficient - 27 ; Liquid	Temperature, K; Liquid	Mole fraction - 27; Liquid	Liquid Gas	dilutor	4
POMD	1 2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mass fraction - 1; Liquid	Liquid	VIBTUB:UFactor:16	14
POMD	24 1	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 24; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	17
POMD	25 1	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 25; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	28
POMD	7 1 2	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mass fraction - 7; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	8 1 2	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mass fraction - 8; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	9 1 2	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mass fraction - 9; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	10 1 2	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mass fraction - 10; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	22 1 2	Activity coefficient - 22 ; Liquid	Temperature, K; Liquid	Mass fraction - 22; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	23 1 2	Activity coefficient - 23 ; Liquid	Temperature, K; Liquid	Mass fraction - 23; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	33 1 2	Activity coefficient - 33 ; Liquid	Temperature, K; Liquid	Mass fraction - 33; Liquid Solvent: Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Systems with ionic liquids: Measurement of VLE and c1 data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol)

Kato, R.[Ryo], Gmehling, J.[Juergen]

ABSTRACT