Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Separation of thioglycolic acid from its aqueous solution by ionic liquids: Ionic liquids selection by the COSMO-SAC model and liquid-liquid phase equilibrium

Zhou, Yunpeng, Xu, Dongmei, Zhang, Lianzheng, Ma, Yixin, Ma, Xiaolong, Gao, Jun, Wang, Yinglong
J. Chem. Thermodyn. 2018, 118, 263-273
ABSTRACT
To separate thioglycolic acid (TGA) from its aqueous solution by ionic liquids (ILs), sixty imidazoliumbased ionic liquids (ILs) were screened by using the COSMO-SAC model based on the evaluation of the selectivity, capacity and performance index, which were derived from the activity coefficient at infinite dilution. Meanwhile, the effects of the different anions and the alkyl chain length of the cations for the separation of TGA were analysed by the r-profile for each component. Consequently, 1-octyl-3- methyl-imidazolium trifluoromethanesulfonate ([OMIM]OTf), 1-octyl-3-methyl-imidazolium perchlorate ([OMIM]ClO4), 1-octyl-3-methyl-imidazolium hexafluorophosphate ([OMIM]PF6) and 1-octyl-3-methyl-imidazolium aluminum tetrachloride ([OMIM]AlCl4), were selected to extract TGA from it aqueous solution. The results revealed that the selected ILs can extract TGA effectively from its aqueous solution. The experimental liquid liquid equilibrium (LLE) for the four ternary systems ([OMIM]OTf/[OMIM]ClO4/[OMIM]PF6/[OMIM]AlCl4 + TGA + water) were determined. The LLE data for the systems were correlated by the NRTL model, and the results showed that the NRTL model correlated the LLE data nicely for the systems.
Compounds
# Formula Name
1 C2H4O2S 2-mercaptoacetic acid
2 C13H23F3N2O3S 1-octyl-3-methylimidazolium trifluoromethanesulfonate
3 C12H23ClN2O4 1-methyl-3-octyl-1H-imidazolium perchlorate
4 C12H23F6N2P 1-octyl-3-methylimidazolium hexafluorophosphate
5 C12H23AlCl4N2 1-methyl-3-octylimidazolium tetrachloroaluminate
6 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
  • 2
  • 1
  • 6
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 6
  • POMD
  • 3
  • 1
  • 6
  • Mass fraction - 3 ; Liquid mixture 2
  • Mass fraction - 3 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 6
  • POMD
  • 4
  • 1
  • 6
  • Mass fraction - 4 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 8
  • POMD
  • 5
  • 1
  • 6
  • Mass fraction - 1 ; Liquid mixture 2
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 5 ; Liquid mixture 1
  • Mass fraction - 5; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 8