ABSTRACT

Activity coefficients at infinite dilution in the temperature range between 303.15 K and 353.15 K, vapor-liquid equilibria at 353.15 K and excess enthalpies at 353.15 K of binary systems containing the Ionic Liquids 1-ethyl-3-methyl-imidazolium ethylsulfate [EMIM]+[EtSO4]-, 1-ethyl-3-methylimidazolium methylsulfate [EMIM]+[MeSO4]- and 1-ethyl-3-methyl-imidazolium hydrogensulfate [EMIM]+[HSO4]- have been measured. The obtained experimental data are used together with literature data to fit modified UNIFAC interaction parameters between the sulfate anion and the main groups OH and CH3OH. The predictions are compared with the experimental values. Additionally an overview about the current status of the modified UNIFAC parameter matrix for Ionic Liquids is given.

Compounds

#	Formula	Name
1	CH4O	methanol
2	C2H6O	ethanol
3	C3H8O	propan-1-ol
4	C3H8O	propan-2-ol
5	C4H10O	butan-1-ol
6	C4H10O	butan-2-ol
7	C8H16N2O4S	1-ethyl-3-methylimidazolium ethyl sulfate
8	C7H14N2O4S	1-ethyl-3-methylimidazolium methylsulfate
9	C6H12N2O4S	1-ethyl-3-methylimidazolium hydrogen sulfate

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	1 7	Activity coefficient - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 1; Liquid	Liquid	dilutor technique	6
POMD	2 7	Activity coefficient - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 2; Liquid	Liquid	dilutor technique	6
POMD	2 7	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 2; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	30
POMD	2 7	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Flow calorimetry	16
POMD	3 7	Activity coefficient - 3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 3; Liquid	Liquid	dilutor technique	6
POMD	3 7	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 3; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	30
POMD	4 7	Activity coefficient - 4 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 4; Liquid	Liquid	dilutor technique	6
POMD	5 7	Activity coefficient - 5 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 5; Liquid	Liquid	dilutor technique	5
POMD	6 7	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 6; Liquid	Liquid	dilutor technique	6
POMD	1 8	Activity coefficient - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 1; Liquid	Liquid	dilutor technique	4
POMD	2 8	Activity coefficient - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 2; Liquid	Liquid	dilutor technique	4
POMD	2 8	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 2; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Flow calorimetry	12
POMD	3 8	Activity coefficient - 3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 3; Liquid	Liquid	dilutor technique	4
POMD	4 8	Activity coefficient - 4 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 4; Liquid	Liquid	dilutor technique	4
POMD	5 8	Activity coefficient - 5 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 5; Liquid	Liquid	dilutor technique	4
POMD	6 8	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 6; Liquid	Liquid	dilutor technique	4
POMD	1 9	Activity coefficient - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 1; Liquid	Liquid	dilutor technique	4
POMD	2 9	Activity coefficient - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 2; Liquid	Liquid	dilutor technique	5
POMD	3 9	Activity coefficient - 3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 3; Liquid	Liquid	dilutor technique	4
POMD	4 9	Activity coefficient - 4 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 4; Liquid	Liquid	dilutor technique	4
POMD	5 9	Activity coefficient - 5 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 5; Liquid	Liquid	dilutor technique	3
POMD	6 9	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 6; Liquid	Liquid	dilutor technique	4

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Prediction of different thermodynamic properties for systems of alcohols and sulfate-based anion Ionic Liquids using modified UNIFAC

Hector, T.[Torben], Uhlig, L.[Lisa], Gmehling, J.[Jurgen]

ABSTRACT