Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Evaluation of ionic liquids as solvent for aromatic extraction: Experimental, correlation and COSMO-RS predictions

Calvar, N.[Noelia], Dominguez, I.[Irene], Gomez, E.[Elena], Palomar, J.[Jose], Dominguez, A.[Angeles]
J. Chem. Thermodyn. 2013, 67, 5-12
ABSTRACT
For the study of the separation of benzene or toluene from octane, nonane and cyclooctane, the ionic liquids 1-butyl-3-methylimidazolium methylsulfate, BMimMSO4, and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, BMimNTf2, were used as solvents. The (liquid + liquid) equilibria of the ternary systems {octane, or nonane, or (cyclooctane + benzene + BMimMSO4)}, and {(nonane + toluene + BMimMSO4) or BMimNTf2} at T = 298.15 K were determined, and an analysis of the influence of the structure of each compound was carried out. Besides, the experimental data have been compared with literature data with sulfolane as solvent. The experimental results obtained have been correlated using NRTL and UNIQUAC models. Finally, COSMO-RS has been used to predict the (liquid + liquid) equilibrium of the systems studied. The differences between the predicted and experimental values were used to evaluate the ability of the COSMO-RS model to describe the impact of the structure of the alkane, aromatic and ionic liquid on the (liquid + liquid) equilibria.
Compounds
# Formula Name
1 C9H18N2O4S 1-butyl-3-methylimidazolium methyl sulfate
2 C10H15F6N3O4S2 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
3 C8H18 octane
4 C9H20 nonane
5 C8H16 cyclooctane
6 C6H6 benzene
7 C7H8 toluene
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
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 6
  • 3
  • 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 10
  • POMD
  • 6
  • 4
  • 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 10
  • POMD
  • 6
  • 5
  • 1
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 5 ; Liquid mixture 2
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 9
  • POMD
  • 7
  • 4
  • 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 7 ; Liquid mixture 2
  • Mole fraction - 7; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 9
  • POMD
  • 7
  • 4
  • 2
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 7 ; Liquid mixture 2
  • Mole fraction - 7; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 11