Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Determination of infinite dilution activity coefficients using HS-SPME/GC/FID for hydrocarbons in furfural at temperatures of (298.15, 308.15, and 318.15) K

Furtado, F. A.[Filipe Arantes], Coelho, G. L. V.[Gerson Luiz Vieira]
J. Chem. Thermodyn. 2012, 49, 119-127
ABSTRACT
A new methodology using the headspace solid phase microextraction (HS-SPME) technique has been used to evaluate the infinite dilution activity coefficient of nine hydrocarbons (alkanes, cycloalkanes, and aromatics) in furfural solvent. The main objective of this study was to validate a faster and lower cost methodology expanding the use of HS-SPME to determine infinite dilution activity of solutes in organic solvents. Two approaches were proposed for the determination of infinite dilution activity coefficient in order to use this technique (HSSPME). In addition, the fiber gas partition coefficients for each analyte at each of the studied temperatures were determined. The activity and partition coefficients have been reported at temperatures of (298.15, 308.15, and 318.15) K. The data were compared with the literature infinite dilution data determined by other methods such as liquid gas chromatography (GLC) and gas stripping. Partial molar excess enthalpies of mixing at infinite dilution for each solute have been determined. The fibers were tested before and after each experiment, using statistical methods to ensure that their properties do not change during the experiments. The fibers were also analyzed by optical microscopy to evaluate possible surface damage by comparing them with new fibers. The activity coefficient values correlated well with the data in the literature and showed average deviations less than 10 %.
Compounds
# Formula Name
1 C5H12 pentane
2 C6H14 hexane
3 C7H16 heptane
4 C5H10 cyclopentane
5 C6H12 cyclohexane
6 C6H6 benzene
7 C7H8 toluene
8 C8H10 ethylbenzene
9 C8H10 1,2-dimethylbenzene
10 C5H4O2 2-furaldehyde
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
  • 10
  • 1
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 2
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 3
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 4
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 5
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 6
  • 10
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 7
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 10
  • 8
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6
  • POMD
  • 9
  • 10
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • Gas
  • Headspace solid phase microextraction
  • 6