Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Measurements and group contribution analysis of 0.1 MPa densities for still poorly studied ionic liquids with the [PF6] and [NTf2] anions

Souckova, M.[Monika], Klomfar, J.[Jaroslav], Patek, J.[Jaroslav]
J. Chem. Thermodyn. 2014, 77, 31-39
ABSTRACT
Experimental data over the temperature range from (262 to 365) K are presented on the 0.1 MPa densities for seven imidazolium and pyridinium based ionic liquids with hexafluorophosphate and bis(trifluoromethylsulfonyl)imide anion. Four of them almost have not been studied in this respect yet. The reported density data were obtained using a single-sinker buoyancy method. The estimated expanded combined uncertainty at 0.95 confidence level ranges from 0.1 kg m 3 for [BMPy][PF6] to 1.0 kg m 3 for [EMIM][NTf2], that is, from (0:8 10 4 to 6:7 10 4P. (T = 298.15 K). The Kr}uss K100MK2 tensiometer was used to determine the buoyancy forces. For the contribution to the ionic liquid molar volume at T = 298.15 K and 0.1 MPa follows from the obtained density data for a CH3 group bound to a nitrogen atom in the imidazolium ring a value of (17:65 0:16) cm3 mol 1, for a CH3 group bound to a carbon atom in the imidazolium ring a value of (17:71 0:3) cm3 mol 1, and for an inner CH2 group in the alkyl side chain the value of (16:99 0:02) cm3 mol 1, where 0.95 confidence level uncertainties are given arising from the data scatter. Nonlinearity of the dependence of the alkyl side chain contribution to the molar volume on the number of its carbon atoms limits the accuracy attainable using the group contribution method to about 0.1 cm3 mol 1, that is, 5 10 4.. A model is proposed to generate recommended values of density at 0.1 MPa for 1-Cn-3-methylimidazolium bis(trifluoromethylsulfonyl) imides with n 1/4 2 to 14 at temperatures from (260 to 473) K
Compounds
# Formula Name
1 C7H13F6N2P 1-methyl-3-propylimidazolium hexafluorophosphate
2 C9H17F6N2P 1-butyl-2,3-dimethylimidazolium hexafluorophosphate
3 C10H16F6NP 1-butyl-3-methylpyridinium hexafluorophosphate
4 C6H7F6N3O4S2 1-methylimidazolium bis(trifluoromethylsulfonyl)imide
5 C8H11F6N3O4S2 1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
6 C10H15F6N3O4S2 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
7 C12H19F6N3O4S2 1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 12
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 12
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 9
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 9
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 21
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 19
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Buoyancy - hydrostatic balance
  • 21