Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid liquid equilibria and partitioning in organic aqueous systems

Robbins, G. P.[Gregory P.], Hallett, J. P.[Jason P.], Bush, D.[David], Eckert, C. A.[Charles A.]
Fluid Phase Equilib. 2007, 253, 1, 48-53
ABSTRACT
Liquid liquid equilibria at ambient temperature and pressure were measured for four ternary systems: n-hexane + THF +water, nhexane + acetonitrile +water, n-hexane + 1,4-dioxane +water, and ethyl ether + 1,4-dioxane +water. Partitioning of 1-octene and 1-nonanal in these systemswas also measured. The results were modeled with the UNIQUACandNRTL gE models. The experiments showed an aqueous phase in the nhexane THF water system that was 90% water on average, and an organic n-hexane phase in the n-hexane acetonitrile water system that was 96% n-hexane on average. 1,4-Dioxane distributes fairly equally to both phases in the n-hexane 1,4-dioxane water and ethyl ether 1,4-dioxane water systems.
Compounds
# Formula Name
1 C6H14 hexane
2 C4H8O2 1,4-dioxane
3 C4H8O tetrahydrofuran
4 H2O water
5 C2H3N acetonitrile
6 C4H10O diethyl ether
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
  • 1
  • 4
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 3 ; 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
  • Chromatography
  • Chromatography
  • Chromatography
  • 15
  • POMD
  • 5
  • 1
  • 4
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 5 ; 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
  • Chromatography
  • Chromatography
  • Chromatography
  • 12
  • POMD
  • 1
  • 2
  • 4
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 11
  • POMD
  • 6
  • 2
  • 4
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 12