Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Experimental and predicted phase equilibria and excess properties for systems with ionic liquids

Liebert, V.[Vincent], Nebig, S.[Silke], Gmehling, J.[Jurgen]
Fluid Phase Equilib. 2008, 268, 1-2, 14-20
ABSTRACT
Vapor.liquid equilibria (VLE) for the binary systems methylcyclohexane.toluene and 1-octene.noctane and the ternary systems with the ionic liquid 1-hexyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl) imide [HMIM]+[BTI]. as entrainer were measured. The addition of the ionic liquid leads to an increase of the separation factors. Excess enthalpies (HE) were measured for methylcyclohexane and n-octane in the same ionic liquid as well. Furthermore activity coefficients at infinite dilution ( ) were determined for a few solutes in various ionic liquids such as 1-hexyl-3-methyl-imidazolium bis(trifluoro-methylsulfonyl)imide [HMIM]+[BTI]., 1-hexyl- 3-methyl-imidazolium trifluoro-methanesulfonate [HMIM]+[OTF]., 1-methyl-1-octyl-pyrrolidinium bis(trifluoromethyl-sulfonyl)imide [MOPYR]+[BTI]., 1-methyl-1-butyl-pyrrolidinium trifluoromethanesulfonate [MBPYR]+ [OTF]. and 1-ethyl-3-methyl-imidazolium ethyl sulfate [EMIM]+[EtOSO3].. The -values were used to determine the selectivities S ij = i / j and the capacities ki = 1/ i at infinite dilution. The experimental data with [R1R2IM]+[BTI]. were compared with the predicted results using mod. UNIFAC (Do). The predicted results are in good agreement with the experimental data.
Compounds
# Formula Name
1 C7H14 methylcyclohexane
2 C7H8 toluene
3 C8H16 oct-1-ene
4 C8H18 octane
5 C2H6O ethanol
6 H2O water
7 C8H16N2O4S 1-ethyl-3-methylimidazolium ethyl sulfate
8 C11H19F3N2O3S 1-hexyl-3-methylimidazolium trifluoromethanesulfonate
9 C12H19F6N3O4S2 1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide
10 C10H20F3NO3S 1-butyl-1-methylpyrrolidinium trifluoromethanesulfonate
11 C15H28F6N2O4S2 1-methyl-1-octylpyrrolidinium bis(trifluoromethylsulfonyl)amide
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
  • 9
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Flow calorimetry
  • 13
  • POMD
  • 1
  • 9
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 2
  • 9
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 2
  • 8
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Dilutor technique
  • 4
  • POMD
  • 2
  • 11
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 1
  • 8
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 1
  • 11
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 5
  • 7
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 5
  • 8
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 5
  • 10
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 6
  • 8
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mass fraction - 6; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 6
  • 10
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • dilutor technique
  • 4
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Gas
  • Temperature, K; Gas
  • Mole fraction - 1; Liquid
  • Gas
  • Liquid
  • CHROM:UFactor:2
  • 28
  • POMD
  • 4
  • 3
  • Mole fraction - 3 ; Gas
  • Mole fraction - 3; Liquid
  • Temperature, K; Gas
  • Gas
  • Liquid
  • CHROM:UFactor:2
  • 11
  • POMD
  • 4
  • 9
  • Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid
  • Mole fraction - 4; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Flow calorimetry
  • 13