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

Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

Shen, S.[Shuai], Chen, Y.[Yun], Jiang, M.[Meiling]
J. Chem. Eng. Data 2019, 64, 8, 3521-3534
ABSTRACT
Methyl isobutyl ketone (MIBK) had been successfully employed to extract phenols from coal gasification wastewater since 2009 and it was proved to be an excellent extraction solvent. In this work, the liquid-liquid equilibrium (LLE) data was measured for the ternary systems MIBK + 2,3-/3,4-/3,5-dimethylphenol + water from 298.15K to 343.15K. High partition coefficient and separation factor indicated that MIBK could extract dimethylphenols from aqueous solution well. The Hand equation and the Bachman equation were used for testing the consistency of the determined tie-line data. The NRTL and UNIQUAC thermodynamics models were utilized to correlate these measured LLE data, and their root mean square deviations (RMSDs) didn't exceed 0.5%. The conductor-like screening model for segment activity coefficient (COSMO-SAC) was employed to predict the LLE data. Results showed that the prediction values are close to the measured data.
Compounds
# Formula Name
1 H2O water
2 C8H10O 2,3-dimethylphenol
3 C8H10O 3,4-dimethylphenol
4 C8H10O 3,5-dimethylphenol
5 C6H12O 4-methylpentan-2-one
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
  • 5
  • 2
  • 1
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 5 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mass fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 40
  • POMD
  • 5
  • 3
  • 1
  • Mass fraction - 3 ; Liquid mixture 2
  • Mass fraction - 3 ; Liquid mixture 1
  • Mass fraction - 5 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mass fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 40
  • POMD
  • 5
  • 4
  • 1
  • Mass fraction - 4 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 5 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mass fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 40
  • POMD
  • 5
  • 1
  • Mass fraction - 5 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Chromatography
  • 5
  • POMD
  • 5
  • 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 5