Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Effect of Ethanol and Temperature on Partition Coefficients of Ethyl Acetate, Isoamyl Acetate, and Isoamyl Alcohol: Instrumental and Predictive Investigation

Ammari, A.[Ali], Schroen, K.[Karin]
J. Chem. Eng. Data 2019, 64, 8, 3224-3230
ABSTRACT
For alcoholic beverages such as beer, downstream processing for either dealcoholisation or off- flavor removal requires both quantitative data and suitable predictive methods. Along with experimental investigations, we use a method initially developed for studying solubility of gases in two or more miscible liquid solvents to monitor the effect of ethanol on air-water partition coefficient of three major flavors found in beer namely isoamyl alcohol, ethyl acetate, and isoamyl acetate. In the ethanol concentration range between 0 and 15%(v/v) a slight linear increase in Henry!-s solubility coefficient was observed, which seems to increase more strongly between 15 and 20%(v/v). This overall behavior can be captured well using Henry coefficients for aqueous binary, and ternary systems together with the Wohl expansion for excess Gibbs free energy coupled with the one-parameter Margules equation. Wohl!-s expansion parameter for ethanol-water is introduced based on Van !-t Hoff parameters; Henry coefficients for binary water-flavor solutions could as a result be described in the range of 30 to 60centsaC.
Compounds
# Formula Name
1 C2H6O ethanol
2 C4H8O2 ethyl acetate
3 C5H12O 3-methylbutan-1-ol
4 C7H14O2 3-methylbutyl ethanoate
5 H2O water
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
  • 2
  • 5
  • Amount concentration (molarity), mol/dm3 - 2 ; Gas
  • Temperature, K; Gas
  • Mole fraction - 2; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 4
  • POMD
  • 4
  • 5
  • Amount concentration (molarity), mol/dm3 - 4 ; Gas
  • Temperature, K; Gas
  • Mole fraction - 4; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 4
  • POMD
  • 3
  • 5
  • Amount concentration (molarity), mol/dm3 - 3 ; Gas
  • Temperature, K; Gas
  • Mole fraction - 3; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 4
  • POMD
  • 2
  • 5
  • 1
  • Amount concentration (molarity), mol/dm3 - 2 ; Gas
  • Mole fraction - 1; Liquid
  • Temperature, K; Gas
  • Mole fraction - 2; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 5
  • POMD
  • 4
  • 5
  • 1
  • Amount concentration (molarity), mol/dm3 - 4 ; Gas
  • Mole fraction - 1; Liquid
  • Temperature, K; Gas
  • Mole fraction - 4; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 5
  • POMD
  • 3
  • 5
  • 1
  • Amount concentration (molarity), mol/dm3 - 3 ; Gas
  • Mole fraction - 1; Liquid
  • Temperature, K; Gas
  • Mole fraction - 3; Liquid
  • Gas
  • Liquid
  • headspace chromatography
  • 4