Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Infinite dilution activity coefficients, specific retention volumes and solvation thermodynamics of hydrocarbons in C78H158 branched alkane solvent

Dallos, A.[Andras], Kresz, R.[Richard]
Fluid Phase Equilib. 2006, 248, 1, 78-88
ABSTRACT
Kov'ats s retention indices were determined for 60 hydrocarbons by capillary gas liquid chromatography at temperatures from 373.15 to 433.15Kusing fused silica open tubular column coated with 19,24-dioctadecyldotetracontane (C78H158) as stationary phase. Gas liquid equilibrium parameters (specific retention volumes, standard Gibbs energy differences and limiting activity coefficients) were calculated for isoalkanes, cycloalkanes, alkenes, alkynes, aromatics on the basis of absolute retention data of n-alkanes determined by GLC using packed column with the same stationary phase. It was concluded that molecular shape and size have an important effect on limiting activity coefficient values. The standard Gibbs free energy differences of solute transfer were correlated by a Kirchhoff-type temperature function and the thermodynamic parameters of the solvation (partial molar standard enthalpy and entropy differences at reference temperature T* = 403.15 K, furthermore heat capacity differences) were determined. The predictive ability of various entropic models was investigated on the new experimental data of saturated hydrocarbons and it is shown that the modified UNIFAC-FV model, Kannan-FV, represents satisfactorily the presented experimental limiting activity coefficient data of alkanes in size-asymmetric solutions.
Compounds
# Formula Name
1 C78H158 19,24-dioctadecyldotetracontane
2 C5H12 pentane
3 C6H14 hexane
4 C7H16 heptane
5 C8H18 octane
6 C9H20 nonane
7 C10H22 decane
8 C11H24 undecane
9 C12H26 dodecane
10 C13H28 tridecane
11 C14H30 tetradecane
12 C7H16 2,4-dimethylpentane
13 C8H18 2,4-dimethylhexane
14 C7H16 2,2,3-trimethylbutane
15 C8H18 3,4-dimethylhexane
16 C8H18 2,2,4-trimethylpentane
17 C8H18 2,3,4-trimethylpentane
18 C6H12 cyclohexane
19 C7H14 cycloheptane
20 C8H16 cyclooctane
21 C10H20 cyclodecane
22 C7H14 methylcyclohexane
23 C8H16 cis-1,2-dimethylcyclohexane
24 C8H16 trans-1,2-dimethylcyclohexane
25 C8H16 cis-1,4-dimethylcyclohexane
26 C8H16 trans-1,4-dimethylcyclohexane
27 C9H16 1H-indene, octahydro-
28 C9H16 trans-bicyclo[4.3.0]nonane
29 C10H18 cis-decahydronaphthalene
30 C10H18 trans-decahydronaphthalene
31 C10H16 adamantane
32 C6H12 hex-1-ene
33 C7H14 1-heptene
34 C8H16 oct-1-ene
35 C9H18 1-nonene
36 C10H20 1-decene
37 C11H22 1-undecene
38 C12H24 1-dodecene
39 C13H26 1-tridecene
40 C14H28 1-tetradecene
41 C6H10 cyclohexene
42 C6H8 1,3-cyclohexadiene
43 C6H8 1,4-cyclohexadiene
44 C6H10 1-hexyne
45 C7H12 1-heptyne
46 C8H14 1-octyne
47 C9H16 1-nonyne
48 C10H18 1-decyne
49 C6H10 2-hexyne
50 C6H10 3-hexyne
51 C8H14 4-octyne
52 C6H6 benzene
53 C7H8 toluene
54 C8H10 ethylbenzene
55 C9H12 propylbenzene
56 C10H14 butylbenzene
57 C11H16 pentylbenzene
58 C12H18 hexylbenzene
59 C10H8 naphthalene
60 C10H8 bicyclo[5.3.0]deca-2,4,6,8,10-pentaene
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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 60
  • 1
  • Activity coefficient - 60 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 60; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 47
  • 1
  • Activity coefficient - 47 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 47; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 48
  • 1
  • Activity coefficient - 48 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 48; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 49
  • 1
  • Activity coefficient - 49 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 49; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 50
  • 1
  • Activity coefficient - 50 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 50; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 51
  • 1
  • Activity coefficient - 51 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 51; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 52
  • 1
  • Activity coefficient - 52 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 52; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 53
  • 1
  • Activity coefficient - 53 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 53; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 54
  • 1
  • Activity coefficient - 54 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 54; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 55
  • 1
  • Activity coefficient - 55 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 55; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 56
  • 1
  • Activity coefficient - 56 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 56; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 46
  • 1
  • Activity coefficient - 46 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 46; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 57
  • 1
  • Activity coefficient - 57 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 57; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 58
  • 1
  • Activity coefficient - 58 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 58; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 59
  • 1
  • Activity coefficient - 59 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 59; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 2
  • 1
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 3
  • 1
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 4
  • 1
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 5
  • 1
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 6
  • 1
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 7
  • 1
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 8
  • 1
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 9
  • 1
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 10
  • 1
  • Activity coefficient - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 10; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 11
  • 1
  • Activity coefficient - 11 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 11; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 12
  • 1
  • Activity coefficient - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 12; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 13
  • 1
  • Activity coefficient - 13 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 13; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 14
  • 1
  • Activity coefficient - 14 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 14; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 15
  • 1
  • Activity coefficient - 15 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 15; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 16
  • 1
  • Activity coefficient - 16 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 16; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 17
  • 1
  • Activity coefficient - 17 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 17; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 18
  • 1
  • Activity coefficient - 18 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 18; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 19
  • 1
  • Activity coefficient - 19 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 19; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 20
  • 1
  • Activity coefficient - 20 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 20; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 21
  • 1
  • Activity coefficient - 21 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 21; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 22
  • 1
  • Activity coefficient - 22 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 22; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 23
  • 1
  • Activity coefficient - 23 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 23; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 24
  • 1
  • Activity coefficient - 24 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 24; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 25
  • 1
  • Activity coefficient - 25 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 25; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 26
  • 1
  • Activity coefficient - 26 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 26; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 27
  • 1
  • Activity coefficient - 27 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 27; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 28
  • 1
  • Activity coefficient - 28 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 28; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 29
  • 1
  • Activity coefficient - 29 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 29; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 30
  • 1
  • Activity coefficient - 30 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 30; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 31
  • 1
  • Activity coefficient - 31 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 31; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 32
  • 1
  • Activity coefficient - 32 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 32; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 33
  • 1
  • Activity coefficient - 33 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 33; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 34
  • 1
  • Activity coefficient - 34 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 34; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 35
  • 1
  • Activity coefficient - 35 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 35; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 36
  • 1
  • Activity coefficient - 36 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 36; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 37
  • 1
  • Activity coefficient - 37 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 37; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 38
  • 1
  • Activity coefficient - 38 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 38; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 39
  • 1
  • Activity coefficient - 39 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 39; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 40
  • 1
  • Activity coefficient - 40 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 40; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 41
  • 1
  • Activity coefficient - 41 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 41; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 42
  • 1
  • Activity coefficient - 42 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 42; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 43
  • 1
  • Activity coefficient - 43 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 43; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 44
  • 1
  • Activity coefficient - 44 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 44; Liquid
  • Liquid
  • Chromatography
  • 5
  • POMD
  • 45
  • 1
  • Activity coefficient - 45 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 45; Liquid
  • Liquid
  • Chromatography
  • 5