Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamics and selectivity of separation based on activity coefficients at infinite dilution of various solutes in ionic liquid [HMMIM][BF4]

He, Zhuang-Zhuang, Zhai, Jia-Yu, Mu, Han, Zhang, Miao, Yu, Ying, Zheng, Jia-Li, Jiao, Yu-Hai, Ge, Ming-Lan, Wu, Rui-Xiang
J. Chem. Thermodyn. 2018, 125, 142-148
ABSTRACT
The activity coefficients at infinite dilution (gammai(infinity)), gas-liquid partition coefficients (KL) of organic solutes (n-alkanes, alkenes, alkyl benzenes, acetonitrile, acetone, tetrahydrofuran, ethyl acetate, chloromethanes, alcohols and 1,4-dioxane) in the ionic liquid 1-Hexyl-2,3-dimethylimidazolium tetrafluoroborate ([HMMIM][BF4]) have been measured using the gas-liquid chromatographic method (GLC) at five temperatures: 313.15 K, 323.15 K, 333.15 K, 343.15 K, 353.15 K. The density of [HMMIM][BF4], as a function of temperature, was determined in atmosphere. The values of the partial molar excess enthalpies at infinite dilution (H-iE,(infinity)) were derived from the temperature dependence of the In gammai(infinity) values. The entropies (TrefS-iE,(infinity)) and Gibbs energies (G-iE,(infinity)) of organic solutes in [HMMIM][BF4] at a reference temperature Tref = 298.15 K were calculated from the gammai(infinity) values. The Hildebrand's solubility parameters of the IL [HMMIM][BF4] were determined by the regular solution theory (RST) combined with Flory ''combinatorial'' equation. Selectivity (Sij(infinity)) and capacity (kj(infinity)) at infinite dilution at 323.15 K have been determined for n-hexane (i)/benzene (j), cyclohexane (i)/benzene (j). The results were analyzed in comparison to literature data for alkylimidazolium ionic liquids (ILs) with [BF4]-. The interaction between the IL and the individual solutes can be disclosed by the linear free energy relationship (LFER) analysis.
Compounds
# Formula Name
1 C11H21BF4N2 1-hexyl-2,3-dimethylimidazolium tetrafluoroborate
2 C5H12 pentane
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 C6H10 cyclohexene
12 C6H6 benzene
13 C7H8 toluene
14 C8H10 ethylbenzene
15 C8H10 1,2-dimethylbenzene
16 C8H10 1,3-dimethylbenzene
17 C8H10 1,4-dimethylbenzene
18 C2H3N acetonitrile
19 C3H6O acetone
20 C4H8O tetrahydrofuran
21 C4H8O2 ethyl acetate
22 CH2Cl2 dichloromethane
23 CHCl3 trichloromethane
24 CCl4 tetrachloromethane
25 C4H8O2 1,4-dioxane
26 CH4O methanol
27 C2H6O ethanol
28 C3H8O propan-1-ol
29 C3H8O propan-2-ol
30 C4H10O butan-1-ol
31 C4H10O 2-methyl-1-propanol
32 C4H10O butan-2-ol
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 5
  • POMD
  • 1
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 12
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 12; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 13
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 13; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 14
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 14; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 15
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 15; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 16
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 16; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 17
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 17; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 18
  • Activity coefficient - 18 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 18; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 19
  • Activity coefficient - 19 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 19; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 20
  • Activity coefficient - 20 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 20; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 21
  • Activity coefficient - 21 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 21; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 22
  • Activity coefficient - 22 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 22; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 23
  • Activity coefficient - 23 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 23; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 24
  • Activity coefficient - 24 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 24; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 25
  • Activity coefficient - 25 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 25; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 26
  • Activity coefficient - 26 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 26; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 27
  • Activity coefficient - 27 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 27; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 28
  • Activity coefficient - 28 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 28; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 29
  • Activity coefficient - 29 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 29; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 30
  • Activity coefficient - 30 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 30; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 31
  • Activity coefficient - 31 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 31; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 1
  • 32
  • Activity coefficient - 32 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 32; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5