Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic study of molecular interaction-selectivity in separation processes based on limiting activity coefficients

Domanska, Urszula, Karpinska, Monika, Wlazlo, Michal
J. Chem. Thermodyn. 2018, 121, 112-120
ABSTRACT
The effect of interactions between organic solvents and water on the interfacial and bulk properties of N-ethyl-N-methylmorpholinium dicyanamide, [EMMor][DCA] were discussed on the base of the limiting activity coefficients 13z values. The experimental 13z values were determined by gas -liquid chromatography at temperatures from (298.15 to 368.15) K for 61 assorted solutes damong them, alkanes (linear, branched, or cyclic), alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, tetrahydrofuran, 1,4-dioxane, ethers, acetone, ketones, acetonitrile, pyridine, and 1-nitropropane. The partial molar excess Gibbs free energy dG1E,z, the partial molar excess enthalpy dH1E,z, and entropy at reference temperature TrefdS1E,z at infinite dilution were calculated from the experimental 13z values obtained over this temperature range. The gas -liquid partition coefficient KL was calculated for each solute and discussed in light of the Abraham solvation parameter model. The density and viscosity of the [EMMor][DCA] as a function of temperature were also measured. The selectivity and capacity for six separation problems were calculated from 13z and compared to literature values for selected ionic liquids. These separation problems are central to the petroleum and organic chemistry industry. The data presented here shows that [EMMor][DCA] reveals large selectivity equal 140, 273, 538, 73.1, 87.5 and 10.2 in heptane/benzene, heptane/thiophene, heptane/ethanol, hexane/ethyl acetate, ethyl-tert-butyl ether, ETBE/ethanol and THF/water separation problems at T = 328.15 K. The capacities were 0.22, 0.42, 0.83, 0.17 and 2.97 for benzene, thiophene, ethanol, ethyl acetate, and water at the same temperature.
Compounds
# Formula Name
1 C6H14 hexane
2 C7H16 heptane
3 C8H18 octane
4 C8H18 2,2,4-trimethylpentane
5 C9H20 nonane
6 C10H22 decane
7 C6H12 cyclohexane
8 C7H14 methylcyclohexane
9 C7H14 cycloheptane
10 C8H16 cyclooctane
11 C6H12 hex-1-ene
12 C6H10 cyclohexene
13 C7H14 1-heptene
14 C8H16 oct-1-ene
15 C10H20 1-decene
16 C5H8 1-pentyne
17 C6H10 1-hexyne
18 C7H12 1-heptyne
19 C8H14 1-octyne
20 C6H6 benzene
21 C7H8 toluene
22 C8H10 ethylbenzene
23 C8H10 1,2-dimethylbenzene
24 C8H10 1,3-dimethylbenzene
25 C8H10 1,4-dimethylbenzene
26 C9H12 propylbenzene
27 C9H12 isopropylbenzene
28 C8H8 styrene
29 C9H10 (1-methylethenyl)benzene
30 C4H4S thiophene
31 C5H5N pyridine
32 CH4O methanol
33 C2H6O ethanol
34 C3H8O propan-1-ol
35 C3H8O propan-2-ol
36 C4H10O butan-1-ol
37 C4H10O butan-2-ol
38 C4H10O 2-methyl-1-propanol
39 C4H10O 2-methylpropan-2-ol
40 C5H12O pentan-1-ol
41 H2O water
42 C3H6O2 methyl ethanoate
43 C4H8O2 methyl propanoate
44 C5H10O2 methyl butanoate
45 C4H8O2 ethyl acetate
46 C4H6O2 vinyl acetate
47 C4H8O tetrahydrofuran
48 C4H8O2 1,4-dioxane
49 C5H12O 2-methoxy-2-methylpropane
50 C6H14O 2-ethoxy-2-methylpropane
51 C6H14O 2-methoxy-2-methylbutane
52 C4H10O diethyl ether
53 C6H14O dipropyl ether
54 C6H14O diisopropyl ether
55 C8H18O dibutyl ether
56 C3H6O acetone
57 C5H10O pentan-2-one
58 C5H10O pentan-3-one
59 C4H8O butanal
60 C2H3N acetonitrile
61 C3H7NO2 1-nitropropane
62 C9H16N4O N-ethyl-N-methylmorpholinium dicyanamide
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
  • 62
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 15
  • POMD
  • 62
  • Viscosity, Pa*s ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Falling or rolling sphere viscometry
  • 8
  • POMD
  • 62
  • 1
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 3
  • POMD
  • 62
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 12
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 12; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 3
  • POMD
  • 62
  • 13
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 13; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 14
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 14; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 15
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 15; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 16
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 16; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 17
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 17; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 18
  • Activity coefficient - 18 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 18; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 19
  • Activity coefficient - 19 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 19; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 20
  • Activity coefficient - 20 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 20; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 21
  • Activity coefficient - 21 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 21; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 22
  • Activity coefficient - 22 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 22; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 23
  • Activity coefficient - 23 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 23; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 24
  • Activity coefficient - 24 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 24; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 25
  • Activity coefficient - 25 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 25; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 26
  • Activity coefficient - 26 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 26; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 27
  • Activity coefficient - 27 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 27; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 28
  • Activity coefficient - 28 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 28; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 29
  • Activity coefficient - 29 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 29; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 30
  • Activity coefficient - 30 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 30; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 31
  • Activity coefficient - 31 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 31; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 32
  • Activity coefficient - 32 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 32; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 33
  • Activity coefficient - 33 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 33; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 34
  • Activity coefficient - 34 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 34; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 35
  • Activity coefficient - 35 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 35; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 36
  • Activity coefficient - 36 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 36; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 37
  • Activity coefficient - 37 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 37; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 38
  • Activity coefficient - 38 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 38; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 39
  • Activity coefficient - 39 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 39; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 40
  • Activity coefficient - 40 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 40; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 41
  • Activity coefficient - 41 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 41; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 42
  • Activity coefficient - 42 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 42; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 43
  • Activity coefficient - 43 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 43; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 44
  • Activity coefficient - 44 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 44; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 45
  • Activity coefficient - 45 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 45; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 46
  • Activity coefficient - 46 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 46; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 47
  • Activity coefficient - 47 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 47; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 48
  • Activity coefficient - 48 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 48; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 49
  • Activity coefficient - 49 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 49; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 50
  • Activity coefficient - 50 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 50; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 51
  • Activity coefficient - 51 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 51; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 52
  • Activity coefficient - 52 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 52; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 53
  • Activity coefficient - 53 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 53; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 54
  • Activity coefficient - 54 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 54; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 55
  • Activity coefficient - 55 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 55; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 62
  • 56
  • Activity coefficient - 56 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 56; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 57
  • Activity coefficient - 57 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 57; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 58
  • Activity coefficient - 58 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 58; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 59
  • Activity coefficient - 59 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 59; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 60
  • Activity coefficient - 60 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 60; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6
  • POMD
  • 62
  • 61
  • Activity coefficient - 61 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 61; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 6