Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid-liquid equilibria and COSMO-SAC modeling of organic solvent/ ionic liquid - hydroxyacetone - water mixtures

Bharti, Anand, Verma, Rupesh, Prerna, Namdeo, Sarvesh, Malviya, Abhigyan, Banerjee, Tamal, Sandler, Stanley I.
Fluid Phase Equilib. 2018, 462, 73-84
ABSTRACT
In this work conventional organic solvents (ethyl acetate, n-propyl acetate, n-butyl acetate, chloroform) as well as ionic liquids, 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM][Tf2N]) and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([BMIM][Tf2N]), were investigated for the extraction of hydroxyacetone from aqueous solution. The liquid-liquid equilibrium (LLE) data for the ternary systems were experimentally determined at T = 298.15 K and atmospheric pressure. In terms of the distribution coefficient and selectivity, [EMIM][Tf2N] and [BMIM][Tf2N] were found to be the most effective solvents for the extraction of hydroxyacetone from aqueous solution, and the composition of ionic liquids in the raffinate phase was found to be negligible. The experimental results were correlated with the NRTL and UNIQUAC models. The root mean square deviations (RMSD) obtained between the NRTL and UNIQUAC correlations for all the systems were in the range of (0.19 to 5.18) %. COSMO-SAC was then used to make a first principles prediction of the phase equilibria of the systems studied. For the organic solvent-based systems, the deviations between predicted and experimental values were in the range of (3.49 to 8.00) % (% RMSD) whereas for the ionic liquid systems, the deviations were in the range of (16.81 to 18.53) %.
Compounds
# Formula Name
1 C8H11F6N3O4S2 1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
2 H2O water
3 C10H15F6N3O4S2 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
4 CHCl3 trichloromethane
5 C3H6O2 acetol
6 C4H8O2 ethyl acetate
7 C5H10O2 propyl ethanoate
8 C6H12O2 butyl ethanoate
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 9
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 5
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 5
  • POMD
  • 8
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 5
  • POMD
  • 1
  • 5
  • 2
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 5
  • POMD
  • 3
  • 5
  • 2
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 4
  • 5
  • 2
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 7
  • POMD
  • 6
  • 5
  • 2
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 7
  • 5
  • 2
  • Mole fraction - 7 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 7 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 8
  • 5
  • 2
  • Mole fraction - 8 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 8 ; Liquid mixture 1
  • Mole fraction - 5; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 7
  • POMD
  • 3
  • 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • NMR
  • 1
  • POMD
  • 3
  • 2
  • Mole fraction - 3 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • NMR
  • 1