Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubilities of some organic solutes in 1-ethyl-3-methylimidazolium acetate. Chromatographic measurements and predictions from COSMO-RS

Rosenboom, J.-G.[Jan-Georg], Afzal, W.[Waheed], Prausnitz, J. M.[John M.]
J. Chem. Thermodyn. 2012, 47, 320-327
ABSTRACT
Infinite-dilution activity coefficients and Henry's constants for several organic solutes in 1-ethyl-3-methylimidazolium acetate [EMIM][Ac] were measured from T = 313 K to T = 413 K using two types of gas-liquid chromatography columns: packed columns and an open tubular wall-coated (OTWC) column. The organic solutes include n-hexane, 1-hexene, cyclohexane, heptane, benzene, toluene, ethyl acetate, tetrahydrofuran, 1,4-dioxane, acetonitrile, nitromethane, 1,2-methoxyethane, 1-propanol, 2-propanol, t-butanol and t-amyl alcohol. Results using packed columns are in good agreement with those using the OTWC column. However, there is a useful advantage associated with an OTWC column: for solutes such as alcohols, that have strong interactions with the stationary phase, measurements are faster due to their shorter retention time compared to those in packed columns.
Compounds
# Formula Name
1 C6H6 benzene
2 C7H8 toluene
3 C6H14 hexane
4 C6H12 hex-1-ene
5 C6H12 cyclohexane
6 C4H8O tetrahydrofuran
7 C4H8O2 ethyl acetate
8 C4H8O2 1,4-dioxane
9 C2H3N acetonitrile
10 C8H14N2O2 1-ethyl-3-methylimidazolium acetate
11 C3H8O propan-1-ol
12 C3H8O propan-2-ol
13 C4H10O 2-methylpropan-2-ol
14 C5H12O 2-methylbutan-2-ol
15 CH3NO2 nitromethane
16 C4H10O2 1,2-dimethoxyethane
17 C7H16 heptane
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
  • 10
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 14
  • POMD
  • 1
  • 10
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 8
  • POMD
  • 1
  • 10
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 2
  • 10
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 2
  • 10
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 9
  • POMD
  • 3
  • 10
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 3
  • 10
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 3
  • POMD
  • 4
  • 10
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 4
  • 10
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 2
  • POMD
  • 5
  • 10
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Chromatography
  • 14
  • POMD
  • 5
  • 10
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 4
  • POMD
  • 6
  • 10
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 6
  • 10
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 7
  • POMD
  • 7
  • 10
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Chromatography
  • 12
  • POMD
  • 7
  • 10
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 6
  • POMD
  • 8
  • 10
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Chromatography
  • 8
  • POMD
  • 8
  • 10
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 6
  • POMD
  • 9
  • 10
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 9
  • 10
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • open tubular wall-coated column chromatography
  • 6
  • POMD
  • 11
  • 10
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 11; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 6
  • POMD
  • 12
  • 10
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 12; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 6
  • POMD
  • 13
  • 10
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 13; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 6
  • POMD
  • 14
  • 10
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 14; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 4
  • POMD
  • 15
  • 10
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 15; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 3
  • POMD
  • 16
  • 10
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 16; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 5
  • POMD
  • 17
  • 10
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 17; Liquid
  • Liquid
  • Open tubular Wall-Coated Column Chromatography
  • 4