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

Thermodynamics of Phase and Chemical Equilibrium in a Strongly Nonideal Esterification System.

Grob, S., Hasse, H.[Hans]
J. Chem. Eng. Data 2005, 50, 1, 92-101
ABSTRACT
In this study, the reaction equil. of the reversible esterification of acetic acid with 1-butanol giving 1-Bu acetate and water was investigated. The entire compn. space including the miscibility gap was covered at temps. relevant for tech. processes (353.15 K to 393.15 K). The expts. were carried out in a multiphase batch reactor with online gas chromatog. and in a batch reactor with quant. 1H NMR spectroscopy, resp. The thermophys. database available in the literature was complemented by measurements of liq.-liq. and vapor-liq. equil. On the basis of that comprehensive data, thermodynamically consistent models of the reaction equil. were developed which predict the concn. dependence of the mass action law pseudoequil. const., Kx. The following different modeling approaches are compared: the GE models NRTL and UNIQUAC as well as the PC-SAFT equation of state and the COSMO-RS model. All of them can successfully be used, the COSMO-RS model, however, has the highest predictive power.
Compounds
# Formula Name
1 C2H4O2 acetic acid
2 C4H10O butan-1-ol
3 C6H12O2 butyl ethanoate
4 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
  • 3
  • 4
  • Mole fraction - 4 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Chromatography
  • 11
  • POMD
  • 3
  • 4
  • Mole fraction - 4 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • 11
  • POMD
  • 2
  • 3
  • 4
  • Mole fraction - 3 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Mole fraction - 4; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • 15
  • POMD
  • 2
  • 3
  • 4
  • Mole fraction - 2 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 3; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Chromatography
  • 15
  • RXND
  • 1
  • 2
  • 3
  • 4
  • Equilibrium constant in terms of mole fraction
  • Chromatography
  • 91