Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamics and activity coefficients at infinite dilution for organic compounds in the ionic liquid 1-hexyl-3-methylimidazolium chloride

Zhang, Miao, He, Zhuang-Zhuang, Kang, Rong-Xue, Ge, Ming-Lan
J. Chem. Thermodyn. 2019, 128, 187-194
ABSTRACT
The activity coefficients at infinite dilution,gammai(infinity), for 33 solutes, including alkanes, cycloalkanes, alkenes, aromatic hydrocarbons, acetonitrile, acetone, tetrahydrofuran, ethyl acetate, 1,4-dioxane, chloromethanes, alcohols in the ionic liquid 1-hexyl-3-methylimidazolium chloride, [HMIM][Cl], were determined by gas-liquid chromatography at temperatures range of (313.15-363.15) K. The gas-liquid partition coefficients,KLwere calculated for all solutes. The densities of [HMIM][Cl] were measured at the temperature range from 313.15 K to 363.15 K. The values of the partial molar excess enthalpies at infinite dilution H-iE,(infinity) were derived fromthe temperature dependence of the gammai(infinity)values. The entropies TrefS-iE,(infinity) and Gibbs energies G-iE,(infinity) of organic solutes in [HMIM][Cl] at a reference temperatureTref = 298.15 K were also calculated from the gammai(infinity) values. The Hildebrand's solubility parameters of the IL [HMIM][Cl] were also determined by the regular solution theory (RST) combined with Flory ''combinatorial'' equation. The values of selectivity and capacity for n-hexane (i)/benzene (j), cyclohexane (i)/benzene (j) were calculated from gammai(infinity) and compared to literature values for [HMIM]-based or [Cl]-based ILs for the same separation problems.
Compounds
# Formula Name
1 C5H12O pentan-1-ol
2 C10H19ClN2 1-hexyl-3-methylimidazolium chloride
3 C6H14 hexane
4 C7H16 heptane
5 C8H18 octane
6 C8H18 2,2,4-trimethylpentane
7 C9H20 nonane
8 C10H22 decane
9 C6H12 cyclohexane
10 C7H14 methylcyclohexane
11 CH4O methanol
12 C2H6O ethanol
13 C3H8O propan-1-ol
14 C3H8O propan-2-ol
15 C4H10O butan-1-ol
16 C4H10O 2-methyl-1-propanol
17 C5H12O 3-methylbutan-1-ol
18 C6H6 benzene
19 C7H8 toluene
20 C8H10 ethylbenzene
21 C8H10 1,2-dimethylbenzene
22 C8H10 1,3-dimethylbenzene
23 C8H10 1,4-dimethylbenzene
24 C8H8 styrene
25 C2H3N acetonitrile
26 C3H6O acetone
27 C4H8O tetrahydrofuran
28 C4H8O2 1,4-dioxane
29 C4H8O2 ethyl acetate
30 C6H12 hex-1-ene
31 C6H10 cyclohexene
32 CH2Cl2 dichloromethane
33 CHCl3 trichloromethane
34 CCl4 tetrachloromethane
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
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 6
  • POMD
  • 2
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 12
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 12; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 13
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 13; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 14
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 14; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 15
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 15; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 16
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 16; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 1
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 17
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 17; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 18
  • Activity coefficient - 18 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 18; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 19
  • Activity coefficient - 19 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 19; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 20
  • Activity coefficient - 20 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 20; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 21
  • Activity coefficient - 21 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 21; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 22
  • Activity coefficient - 22 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 22; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 23
  • Activity coefficient - 23 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 23; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 24
  • Activity coefficient - 24 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 24; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 26
  • Activity coefficient - 26 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 26; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 25
  • Activity coefficient - 25 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 25; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 27
  • Activity coefficient - 27 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 27; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 28
  • Activity coefficient - 28 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 28; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 29
  • Activity coefficient - 29 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 29; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 30
  • Activity coefficient - 30 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 30; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 31
  • Activity coefficient - 31 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 31; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 32
  • Activity coefficient - 32 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 32; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 33
  • Activity coefficient - 33 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 33; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 2
  • 34
  • Activity coefficient - 34 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 34; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6