ABSTRACT

In this work, mutual solubilities of two [PF6]-based ionic liquids (ILs) with water and their thermophysical properties, namely, melting properties of pure ILs and densities and viscosities of both pure and water-saturated ILs, were determined. The selected ILs comprise 1-methyl-3-propylimidazolium and 1-methyl-3-propylpyridinium cations combined with the anion hexafluorophosphate. Mutual solubilities with water were measured in the temperature range from (288.15 to 318.15) K. From the experimental solubility data dependence on temperature, the molar thermodynamic functions of solution, such as Gibbs energy, enthalpy, and entropy of the ILs in water were further derived. In addition, a simulation study based on the COSMO-RS methodology was carried out. For both pure ILs and water-equilibrated samples, densities and viscosities were determined in the temperature interval between (303.15 and 373.15) K. The isobaric thermal expansion coefficients for pure and water-saturated ILs were calculated based on the density dependence on temperature.

Compounds

#	Formula	Name
1	C7H13F6N2P	1-methyl-3-propylimidazolium hexafluorophosphate
2	C9H14F6NP	1-methyl-3-propylpyridinium hexafluorophosphate
3	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	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Gas	DSC	1
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	CAPTUB:UFactor:8	10
POMD	1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	10
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Gas	DSC	1
POMD	2	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	CAPTUB:UFactor:8	10
POMD	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	10
POMD	3 1	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid	Liquid	CAPTUB:UFactor:8	13
POMD	3 1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Mole fraction - 3; Liquid	Liquid	VIBTUB:UFactor:16	13
POMD	3 1	Mole fraction - 3 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid - 3	Titration method	7
POMD	3 1	Mole fraction - 3 ; Liquid mixture 2	Temperature, K; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid - 1	Titration method	7
POMD	3 2	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid	Liquid	CAPTUB:UFactor:8	13
POMD	3 2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid	Liquid	VIBTUB:UFactor:16	13
POMD	3 2	Mole fraction - 3 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid - 3	Titration method	4
POMD	3 2	Mole fraction - 2 ; Liquid mixture 2	Temperature, K; Liquid mixture 2	Pressure, kPa; Liquid mixture 2	Liquid mixture 2 Liquid - 2	Titration method	7

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

Thermophysical Properties and Water Saturation of [PF6]-Based Ionic Liquids

Neves, C. M. S. S.[Catarina M. S. S.], Batista, M. L. S.[Marta L. S.], Claudio, A. F. M.[Ana Filipa M.], Santos, L. M. N. B. F.[Luis M. N. B. F.], Marrucho, I. M.[Isabel M.], Freire, M. G.[Mara G.], Coutinho, J. A. P.[Joao A. P.]

ABSTRACT