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

Liquid Phase Equilibria of Aqueous Mixtures of Carboxylic Acids (C1-C4) with Ethylbenzene: Thermodynamic and Mathematical Modeling

Seyed Saadat, S. L.[Seyedeh Laleh], Ghanadzadeh Gilani, A.[Ali], Gilani, H. G.[Hossein Ghanadzadeh], Kashef, A.[Atefeh], Fallahi, S.[Saeed]
J. Chem. Eng. Data 2016, 61, 10, 3391-3397
ABSTRACT
Liquid liquid equilibrium (LLE) data were experimentally determined and correlated for the aqueous solutions of a series of carboxylic acids (i.e., formic, acetic, propionic, and butyric acids) with ethylbenzene at a temperature of 298.15 K and p = 101.32 kPa. The ternary mixtures containing of the acids exhibit type-1 LLE behavior. The quality of the observed tie-lines was checked using the Othmer Tobias equation. The correlations were carried out using the thermodynamic and statistical modeling. The activity coefficient models of UNIQUAC and NRTL were applied to fit the tie lines and values of the binary interaction parameters between each pair of components were obtained. The correlation of the tie lines was also carried out by a GMDH type-NN, which are in agreement with those obtained experimentally. In this work, experimental distribution coefficients and separation factors were estimated. Moreover, the Kamlet Taft LSER model was employed to correlate these quantities and was interpreted in terms of intermolecular interactions.
Compounds
# Formula Name
1 CH2O2 formic acid
2 C2H4O2 acetic acid
3 C3H6O2 propanoic acid
4 C4H8O2 butanoic acid
5 C8H10 ethylbenzene
6 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
  • 1
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 1
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 2
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vibrating tube method
  • 1
  • POMD
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 1
  • 5
  • 6
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 20
  • POMD
  • 1
  • 5
  • 6
  • Mass fraction - 6 ; Liquid mixture 2
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Titration and nD calibration
  • Titration and nD calibration
  • Titration and nD calibration
  • 6
  • POMD
  • 1
  • 5
  • 6
  • Refractive index (Na D-line) ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Standard Abbe refractometry
  • 7
  • POMD
  • 2
  • 5
  • 6
  • Mass fraction - 6 ; Liquid mixture 2
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 2
  • 5
  • 6
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 20
  • POMD
  • 2
  • 5
  • 6
  • Refractive index (Na D-line) ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Standard Abbe refractometry
  • 7
  • POMD
  • 3
  • 5
  • 6
  • Mass fraction - 6 ; Liquid mixture 2
  • Mass fraction - 3 ; Liquid mixture 1
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 3; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 3
  • 5
  • 6
  • Mass fraction - 3 ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 20
  • POMD
  • 3
  • 5
  • 6
  • Refractive index (Na D-line) ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Standard Abbe refractometry
  • 7
  • POMD
  • 5
  • 4
  • 6
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 20
  • POMD
  • 5
  • 4
  • 6
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 6 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 2
  • Mass fraction - 4; Liquid mixture 1
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • OTHER
  • OTHER
  • OTHER
  • 6
  • POMD
  • 5
  • 4
  • 6
  • Refractive index (Na D-line) ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Standard Abbe refractometry
  • 7