Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Phase equilibria for ternary liquid systems of (water + carboxylic acid or alcohol + 1-hexanol) at T = 293.15 K: modelling considerations

Senol, A.[Aynur]
J. Chem. Thermodyn. 2004, 36, 11, 1007-1014
ABSTRACT
(Liquid + liquid) equilibrium data of the solubility (binodal) curves and tie-line end compositions are presented for mixtures of [water (1) + acetic acid, or pyruvic (2-oxopropanoic) acid, or tetrahydrofurfuryl alcohol (2) + 1-hexanol (3)] at T = 293.15 K and P = (101.3 ? 0.7) kPa. A log-basis approach SERLAS (solvation energy relation for liquid associated system) has been proposed to estimate the properties and (liquid + liquid) equilibria (LLE) of associated systems containing proton-donating and -accepting components capable of a physical interaction through hydrogen bonding. The tie-lines were also correlated using the UNIFAC-original model. The reliability of the models has been analysed against the LLE data with respect to the distribution ratio and separation factor. The proposed model appears to be an improvement in data fit for the ternary systems yielding a mean error of 7.25% for all the systems considered.
Compounds
# Formula Name
1 H2O water
2 C2H4O2 acetic acid
3 C3H4O3 2-oxopropanoic acid
4 C5H10O2 2-tetrahydrofurylmethanol
5 C6H14O hexan-1-ol
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
  • 5
  • 1
  • Mass fraction - 1 ; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:8
  • 1
  • POMD
  • 5
  • 1
  • Mass fraction - 1 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • CHROM:UFactor:8
  • 1
  • POMD
  • 2
  • 5
  • 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 2
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • 7
  • POMD
  • 5
  • 3
  • 1
  • Mass fraction - 3 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 2
  • Mass fraction - 3 ; Liquid mixture 2
  • Mass fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • 7
  • POMD
  • 4
  • 5
  • 1
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 1 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 2
  • Mass fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • CHROM:UFactor:8
  • 7