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

Effect of Isomers on Partition Coefficients for Phenolic Compounds in the 1-Butyl-3-methylimidazolium Hexafluorophosphate + Water Two-Phase System

Shimoyama, Y.[Yusuke], Ikeda, K.[Kenta], Su, F.[Feifei], Iwai, Y.[Yoshio]
J. Chem. Eng. Data 2010, 55, 9, 3151-3154
ABSTRACT
The partition coefficients for five phenolic compounds in the ionic liquid + water two-phase system were measured at 298.2 K by a static method. The ionic liquid focused on in this work was 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]). The effects of isomers for phenolic compounds on the partition coefficients were investigated. The partition coefficients of 2-ethylphenol are larger than those of 3- and 4-ethylphenols. For the phenols with three methyl or methylene groups, the partition coefficients of 2,3,5-trimethylphenol are higher than those of 4-propylphenol. An activity coefficient equation based on a conductor-like screening model was used for the prediction of the partition coefficients. The predicted results are in agreement with the experimental data within the order of magnitude of the partition coefficients. The profiles of the surface charge densities of the phenolic compounds on CH and OH groups for the phenols were used for the investigations of the isomer effects on the partition coefficients.
Compounds
# Formula Name
1 C8H15F6N2P 1-butyl-3-methylimidazolium hexafluorophosphate
2 C8H10O 2-ethylphenol
3 C8H10O 3-ethylphenol
4 C8H10O 4-ethylphenol
5 C9H12O 4-propylphenol
6 C9H12O 2,3,5-trimethylphenol
7 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
  • 7
  • 1
  • Amount concentration (molarity), mol/dm3 - 2 ; Liquid mixture 1
  • Amount concentration (molarity), mol/dm3 - 2; Liquid - 7
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid - 7
  • SPECTR
  • 4
  • POMD
  • 3
  • 7
  • 1
  • Amount concentration (molarity), mol/dm3 - 3 ; Liquid mixture 1
  • Amount concentration (molarity), mol/dm3 - 3; Liquid - 7
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid - 7
  • SPECTR
  • 4
  • POMD
  • 4
  • 7
  • 1
  • Amount concentration (molarity), mol/dm3 - 4 ; Liquid mixture 1
  • Amount concentration (molarity), mol/dm3 - 4; Liquid - 7
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid - 7
  • SPECTR
  • 3
  • POMD
  • 5
  • 7
  • 1
  • Amount concentration (molarity), mol/dm3 - 5 ; Liquid mixture 1
  • Amount concentration (molarity), mol/dm3 - 5; Liquid - 7
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid - 7
  • SPECTR
  • 4
  • POMD
  • 6
  • 7
  • 1
  • Amount concentration (molarity), mol/dm3 - 6 ; Liquid mixture 1
  • Amount concentration (molarity), mol/dm3 - 6; Liquid - 7
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid - 7
  • SPECTR
  • 4