Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Estimation physicochemical property of ionic liquid [Smim][HSO4] by semi-empirical method

Wang, H.[Han], Yang, L.-j.[Li-juan], Yang, Y.-q.[Yun-qin], Fang, D.-W.[Da-Wei], Zang, Z.-l.[Shu-liang]
Fluid Phase Equilib. 2013, 360, 7-9
ABSTRACT
Ionic liquid (IL) [Smim][HSO4] (1-heptyl-3-methyl-imidazolium hydrogen sulfate) was synthesized and characterized. The density and surface tension of the IL were determined in temperature range of 293.15 to 343.15 +- 0.05 K. Some physical-chemical properties of the IL have been calculated or estimated by the empirical methods. In terms of Glasser's theory, the standard molar entropy and lattice energy of the IL were estimated. Using Kabo's method, the molar enthalpy of vaporization of the IL was estimated. According to the interstice model, the thermal expansion coefficient of IL, [alpha], was calculated and in comparison with experimental value, their magnitude order is in good agreement.
Compounds
# Formula Name
1 C11H21BrN2 1-heptyl-3-methylimidazolium bromide
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
  • 11
  • POMD
  • 1
  • Surface tension liquid-gas, N/m ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Air at 1 atmosphere
  • Maximal bubble pressure
  • 11