ABSTRACT

Vapor liquid equilibria (VLE) and excess enthalpies (HE) were measured for a variety of alkanes, alkenes, aromatics, alcohols, ketones and water in several ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIM]+[BTI]-, 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide [BMIM]+[BTI]-, 1-hexyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide [HMIM]+[BTI]- and 1- octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide [OMIM]+[BTI]-, covering the temperature range from 323.15 to 413.15 K. The new data were used together with the already available experimental data for imidazolium compounds to fit the required group interaction parameters for modified UNIFAC (Dortmund). The results show that in the future modified UNIFAC (Dortmund) can be applied successfully also for systems with ionic liquids.

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	C6H14	hexane
6	C8H18	octane
7	C9H20	nonane
8	C8H16	oct-1-ene
9	C3H6O	acetone
10	C4H8O	butanone
11	C5H10O	pentan-3-one
12	C2H6O	ethanol
13	C3H8O	propan-1-ol
14	C6H6	benzene
15	C7H8	toluene
16	C7H14	methylcyclohexane
17	H2O	water

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	6	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	CCELL:UFactor:8	1
POMD	7	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	CCELL::UFactor:8	1
POMD	8	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	CCELL::UFactor:8	1
POMD	5 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	13
POMD	5 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 5; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	7
POMD	5 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 5; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	8
POMD	6 2	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 6; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	6
POMD	7 2	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 7; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	5
POMD	8 2	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 8; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	7
POMD	15 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 15; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	14
POMD	15 2	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 15; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	14
POMD	17 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 17; Liquid	Temperature, K; Liquid	Liquid Gas	CCELL:UFactor:8	5
POMD	5 1	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	FLOW:UFactor:4	9
POMD	12 1	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 12; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	FLOW:UFactor:4	8
POMD	13 1	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 13; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	FLOW:UFactor:4	8
POMD	5 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	FLOW:UFactor:4	9
POMD	14 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Temperature, K; Liquid Mole fraction - 14; Liquid	Pressure, kPa; Liquid	Liquid	FLOW:UFactor:4	25
POMD	16 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 16; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	11
POMD	9 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	12
POMD	10 2	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 10; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	12
POMD	8 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 8; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	13
POMD	15 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 15; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	12
POMD	14 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 14; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	14
POMD	12 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 12; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	8
POMD	10 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 10; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	13
POMD	11 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 11; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	12
POMD	9 3	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	FLOW:UFactor:4	13

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Measurement of vapor.liquid equilibria (VLE) and excess enthalpies (HE) of binary systems with 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and prediction of these properties and A using modified UNIFAC (Dortmund)

Nebig, S.[Silke], Bolts, R.[Rainer], Gmehling, J.[Jurgen]

ABSTRACT