ABSTRACT

The modified UNIFAC (Dortmund) parameter matrix for ionic liquids has been extended. Two new main groups for the anions alkylsulfate [RSO4]- and hexafluorophosphate [PF6]- were introduced. Additionally new interaction parameters for pyrrolidinium [RMPYR]+ and pyridinium [RPY]+ cations as well as for trifluoromethanesulfonate [OTF]- and tetrafluoroborate [BF4]- anions have been fitted to the available experimental data. In addition existing parameters have been revised. This article will give an overview about the current status of the modified UNIFAC (Dortmund) parameter matrix for ionic liquids. Typical results are presented for various systems. For the further development vapor-liquid equilibria and excess enthalpies were measured.

Compounds

#	Formula	Name
1	C6H6	benzene
2	CH4O	methanol
3	C2H6O	ethanol
4	C3H8O	propan-1-ol
5	C8H16N2O4S	1-ethyl-3-methylimidazolium ethyl sulfate
6	C8H15F6N2P	1-butyl-3-methylimidazolium hexafluorophosphate
7	C14H20F6N2O4S2	1-hexyl-3-methylpyridinium 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
8	C15H28F6N2O4S2	1-methyl-1-octylpyrrolidinium bis(trifluoromethylsulfonyl)amide
9	H2O	water
10	C4H10O	butan-1-ol

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	9 5	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Flow calorimetry	17
POMD	1 6	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 1; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	29
POMD	10 7	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 10; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	29
POMD	2 8	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 2; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	29
POMD	3 8	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 3; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	31
POMD	4 8	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	31

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Present status of the modified UNIFAC Model for the prediction of phase equilibria and excess enthalpies for systems with ionic liquids

Hector, T.[Torben], Gmehling, J.[Jurgen]

ABSTRACT