Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid-liquid equilibria for ternary systems of (water + carboxylic acid + 1-octanol) at 293.15 K: modeling phase equilibria using a solvatochromic approach

Senol, A.[Aynur]
Fluid Phase Equilib. 2005, 227, 1, 87-96
ABSTRACT
Liquid-liquid equilibrium data of the solubility (binodal) curves and tie-line end compositions are presented for mixtures of [water + formic acid or propanoic acid or levulinic (4-oxopentanoic) acid or valeric (pentanoic) acid or caproic (hexanoic) acid (2) + 1-octanol (3)] 293.15K and 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 tertiary associated systems containing proton-donating and -accepting components capable of a physical interaction through hydrogen bonding. The model combines the solvatochromic parameters with the thermodynamic factors derived from the UNIFAC-Dortmund model. The reliability of the model has been analyzed against the LLE data with respect to the distribution ratio and separation factor. The tie-lines were also correlated using the UNIFAC-original model. The proposed model, reflecting the simultaneous impact of hydrogen bonding, solubility and thermodynamic factors, yields a mean error of 27.9% for all the systems considered.
Compounds
# Formula Name
1 H2O water
2 C8H18O octan-1-ol
3 CH2O2 formic acid
4 C3H6O2 propanoic acid
5 C5H8O3 4-oxopentanoic acid
6 C5H10O2 pentanoic acid
7 C6H12O2 hexanoic acid
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
  • 2
  • 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 20
  • POMD
  • 3
  • 2
  • 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • 6
  • POMD
  • 4
  • 2
  • 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 19
  • POMD
  • 4
  • 2
  • 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • 7
  • POMD
  • 2
  • 5
  • 1
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 14
  • POMD
  • 2
  • 5
  • 1
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 2
  • Mole fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • 8
  • POMD
  • 6
  • 2
  • 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 16
  • POMD
  • 6
  • 2
  • 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • 7
  • POMD
  • 2
  • 7
  • 1
  • Mole fraction - 7 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • TITR:UFactor:2
  • 13
  • POMD
  • 2
  • 7
  • 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 7 ; Liquid mixture 2
  • Mole fraction - 7; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • CHROM:UFactor:2
  • 7