ABSTRACT

The prediction of molar volumes and densities of several ionic liquids has been achieved using a group contribution model as a function of temperature between (273 and 423) K at atmospheric pressure. It was observed that the calculation of molar volumes or densities could be performed using the ideal behavior of the molar volumes of mixtures of ionic liquids. This model is based on the observations of Canongia Lopes et al. (J. Phys. Chem. B 2005, 109, 3519 3525) which showed that this ideal behavior is independent of the temperature and allows the molar volume of a given ionic liquid to be calculated by the sum of the effective molar volume of the component ions. Using this assumption, the effective molar volumes of ions constituting more than 220 different ionic liquids were calculated as a function of the temperature at 0.1 MPa using more than 2150 data points. These calculated results were used to build up a group contribution model for the calculation of ionic liquid molar volumes and densities with an estimated repeatability and uncertainty of 0.36 % and 0.48 %, respectively. The impact of impurities (water and halide content) in ionic liquids as well as the method of determination were also analyzed and quantified to estimate the overall uncertainty.

Compounds

#	Formula	Name
1	H2O	water
2	C9H15F3N2O3S	1-butyl-3-methylimidazolium trifluoromethanesulfonate
3	C8H15BF4N2	1-butyl-3-methylimidazolium tetrafluoroborate
4	C6H9N3S	1,3-dimethylimidazolium thiocyanate
5	C15H20F18NP	1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate
6	C15H14F18NP	1-butylpyridinium trifluorotris(perfluoroethyl)phosphate
7	C16H19F18N2P	1-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate
8	C34H68F6NO4PS2	trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]imide
9	C8H15F6N2P	1-butyl-3-methylimidazolium hexafluorophosphate
10	C8H16N2O4S	1-ethyl-3-methylimidazolium ethyl sulfate
11	C16H27F6N3O4S2	1-decyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide
12	C8H11F6N3O4S2	1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
13	C10H15F6N3O4S2	1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
14	C12H19F6N3O4S2	1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
15	C14H23F6N3O4S2	1-octyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
16	C9H13F6N3O4S2	1-(cyanomethyl)-1-methylpyrrolidinium bis((trifluoromethyl)sulfonyl)imide
17	C9H7F6N3O4S2	1-(cyanomethyl)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide

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	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	4	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	9
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	9
POMD	7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	9
POMD	8	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	9	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	9	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	10	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	11	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	12	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	12	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	13	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	13	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	14	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	15	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	8
POMD	16	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	9
POMD	17	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	9
POMD	1 3	Mass density, kg/m3 ; Liquid	Mass fraction - 1; Liquid Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	1 9	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mass fraction - 1; Liquid	Liquid	Vibrating tube method	11
POMD	1 12	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mass fraction - 1; Liquid	Liquid	Vibrating tube method	11
POMD	1 13	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mass fraction - 1; Liquid	Liquid	Vibrating tube method	11
POMD	1 11	Mass density, kg/m3 ; Liquid	Mass fraction - 1; Liquid Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	1 8	Mass density, kg/m3 ; Liquid	Mass fraction - 1; Liquid Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Prediction of Ionic Liquid Properties. I. Volumetric Properties as a Function of Temperature at 0.1 MPa

Jacquemin, J.[Johan], Ge, R.[Rile], Nancarrow, P.[Paul], Rooney, D. W.[David W.], Gomes, M. F. C.[Margarida F. Costa], Padua, A. A. H.[Agilio A. H.], Hardacre, C.[Christopher]

ABSTRACT