Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Measurement and modeling of infinite dilution activity coefficients of organic compounds in an equimolar ionic liquid mixture of [Bmim]Cl and [Bmim][Tf2N]

Shida, Tomoka, Hiraga, Yuya, Sugiyama, Takuya, Sato, Yoshiyuki, Watanabe, Masaru, Jr., Richard L. Smith
Fluid Phase Equilib. 2019, 488, 72-78
ABSTRACT
Infinite dilution activity coefficients (IDAC) of solutes (benzene derivatives, primary alcohols, furan derivatives) in pure 1-butyl-3-methylimidazolium chloride ([Bmim]Cl), in pure 1-butyl-3- methylimidazolium bis(trifluoromethylsulfonyl)imide ([Bmim][Tf2N]) and in an equimolar ionic liquid mixture ([Bmim]Cl and [Bmim][Tf2N]) were measured with a chromatographic technique at atmospheric pressure and at (313 to 353) K. The IDAC values for solutes in the ionic liquid mixture were found to lie between their values in the pure ionic liquids meaning that the solute selectivities can be adjusted with ionic liquid composition and that the solute selectivities always lie between those in the pure ionic liquids. IDAC data could be correlated with the a*-modified Sanchez-Lacombe equation of state with average relative deviations of less than 1.3%. Infinite dilution partition coefficients for solutes in supercritical CO2 e ionic liquid biphasic systems estimated from interaction parameters obtained from atmospheric pressure IDAC values were found to improve the reliability of high-pressure calculations.
Compounds
# Formula Name
1 C6H6 benzene
2 C7H8 toluene
3 CH4O methanol
4 C2H6O ethanol
5 C6H8O 2-ethylfuran
6 C8H10 ethylbenzene
7 C6H5Cl chlorobenzene
8 C3H8O propan-1-ol
9 C5H6O 2-methylfuran
10 C6H8O 2,5-dimethylfuran
11 C4H4O furan
12 C8H15ClN2 1-butyl-3-methylimidazolium chloride
13 C10H15F6N3O4S2 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
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
  • 12
  • 1
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 12
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 4
  • POMD
  • 12
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 3
  • POMD
  • 12
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 12
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 1
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 13
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 1
  • 12
  • 13
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 2
  • 12
  • 13
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 6
  • 12
  • 13
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 7
  • 12
  • 13
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 3
  • 12
  • 13
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 4
  • 12
  • 13
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 8
  • 12
  • 13
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 11
  • 12
  • 13
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 11; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 9
  • 12
  • 13
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 5
  • 12
  • 13
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5
  • POMD
  • 10
  • 12
  • 13
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 12; Liquid
  • Mole fraction - 10; Liquid
  • Liquid
  • Gas
  • Chromatography
  • 5