Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements

Sedov, Igor A., Salikov, Timur M., Wadawadigi, Anisha, Zha, Olivia, Qian, Ellen, Acree, William E., Abraham, Michael H.
J. Chem. Thermodyn. 2018, 124, 133-140
ABSTRACT
Infinite dilution activity coefficients were measured for 32 liquid organic solutes dissolved in pentyl acetate at 298.15K. The organic solutes included both saturated (hexane through decane, cyclohexane) and unsaturated hydrocarbons (1-hexene, 1-heptene, cyclohexene, 1-octyne, 1,7-octadiene), several substituted benzene derivatives (benzene, methylbenzene, ethylbenzene, propylbenzene, 1,3-dimethylbenzene, 1-dimethylbenzene, fluorobenzene, bromobenzene), four haloalkanes (trichloromethane, 1-chlorobutane, 1,2-dichloropropane, isopropyl bromide) and three alcohols (ethanol, 1-propanol, 2-propanol), as well six miscellaneous organic compounds (acetonitrile, ethyl acetate, tetrahydrofuran, 1,4-dioxane, propanone, nitromethane). Mole fraction solubilities were also determined for 10 crystalline nonelectrolyte organic solutes dissolved in pentyl acetate. Results of the experimental measurements were used to derive Abraham model correlations for describing thermodynamic properties of solute transfer into pentyl acetate. The derived Abraham model correlations mathematically described the observed data to within 0.12log units (or less).
Compounds
# Formula Name
1 C7H14O2 pentyl ethanoate
2 C6H14 hexane
3 C7H16 heptane
4 C8H18 octane
5 C9H20 nonane
6 C10H22 decane
7 C6H12 cyclohexane
8 C6H12 hex-1-ene
9 C7H14 1-heptene
10 C6H10 cyclohexene
11 C8H14 1-octyne
12 C8H14 1,7-octadiene
13 C6H6 benzene
14 C7H8 toluene
15 C8H10 ethylbenzene
16 C9H12 propylbenzene
17 C8H10 1,3-dimethylbenzene
18 C8H10 1,4-dimethylbenzene
19 C6H5F fluorobenzene
20 C6H5Br bromobenzene
21 C2H3N acetonitrile
22 C4H8O2 ethyl acetate
23 CHCl3 trichloromethane
24 C3H6Cl2 1,2-dichloropropane
25 C4H9Cl 1-chlorobutane
26 C3H7Br 2-bromopropane
27 C4H8O tetrahydrofuran
28 C4H8O2 1,4-dioxane
29 C3H6O acetone
30 CH3NO2 nitromethane
31 C2H6O ethanol
32 C3H8O propan-1-ol
33 C3H8O propan-2-ol
34 C14H10O2 1,2-diphenylethanedione
35 C7H6O2 benzoic acid
36 C12H10O2S diphenyl sulfone
37 C7H6O3 2-hydroxybenzoic acid
38 C8H8O2 3-methylbenzoic acid
39 C7H5NO4 3-nitrobenzoic acid
40 C7H5ClO2 4-chlorobenzoic acid
41 C12H9NS 10H-phenothiazine
42 C7H4ClNO4 4-chloro-3-nitrobenzoic acid
43 C7H4ClNO4 2-chloro-5-nitrobenzoic acid
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
  • 34
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 35
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 36
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 37
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 38
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 39
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 40
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 41
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 42
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 43
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 1
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 6
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 9
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 10
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 10; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 11
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 11; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 12
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 12; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 13
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 13; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 14
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 14; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 15
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 15; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 16
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 16; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 17
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 17; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 18
  • Activity coefficient - 18 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 18; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 19
  • Activity coefficient - 19 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 19; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 20
  • Activity coefficient - 20 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 20; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 21
  • Activity coefficient - 21 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 21; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 22
  • Activity coefficient - 22 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 22; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 23
  • Activity coefficient - 23 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 23; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 24
  • Activity coefficient - 24 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 24; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 25
  • Activity coefficient - 25 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 25; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 26
  • Activity coefficient - 26 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 26; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 27
  • Activity coefficient - 27 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 27; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 28
  • Activity coefficient - 28 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 28; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 29
  • Activity coefficient - 29 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 29; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 30
  • Activity coefficient - 30 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 30; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 31
  • Activity coefficient - 31 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 31; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 32
  • Activity coefficient - 32 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 32; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 33
  • Activity coefficient - 33 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 33; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Chromatography
  • 1
  • POMD
  • 1
  • 34
  • Mole fraction - 34 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 34
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 35
  • Mole fraction - 35 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 35
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 36
  • Mole fraction - 36 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 36
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 37
  • Mole fraction - 37 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 37
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 38
  • Mole fraction - 38 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 38
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 39
  • Mole fraction - 39 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 39
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 41
  • Mole fraction - 41 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 41
  • spectrophotometry method
  • 1
  • POMD
  • 1
  • 40
  • Mole fraction - 40 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 40
  • spectrophotometry method
  • 1
  • POMD
  • 42
  • 1
  • Mole fraction - 42 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 42
  • spectrophotometry method
  • 1
  • POMD
  • 43
  • 1
  • Mole fraction - 43 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 43
  • spectrophotometry method
  • 1