Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid-liquid equilibria of water + solutes (acetic acid/ acetol/furfural/guaiacol/methanol/phenol/propanal) + solvents (isopropyl acetate/toluene) ternary systems for pyrolysis oil fractionation

Stephan, C.[Charlie], Dicko, M.[Moussa], Stringari, P.[Paolo], Coquelet, C.[Christophe]
Fluid Phase Equilib. 2018, 468, 49-57
ABSTRACT
Solvent extraction of valuables compounds from pyrolysis oil is a promising way for biorefineries optimization, and the design of such operations requires accurate thermodynamic models based on experimental data. Liquid-liquid equilibria (LLE) were investigated at atmospheric pressure and (298.15, 303.15 and 313.15) K between pyrolysis oil compounds in aqueous phase and organic solvents. New liquid-liquid equilibrium data were measured involving seven typical pyrolysis oil organic compounds (acetic acid, acetol, furfural, guaiacol, methanol, phenol and propanal), water and two potential extraction solvents (toluene and isopropyl acetate). These new datasets together with literature LLE data have been correlated with UNIQUAC and NRTL models. Both compositions and solutes partition coefficients have been successfully correlated with those models.
Compounds
# Formula Name
1 C3H6O2 acetol
2 C5H4O2 2-furaldehyde
3 C7H8O2 2-methoxyphenol
4 CH4O methanol
5 C6H6O phenol
6 C3H6O propanal
7 C7H8 toluene
8 C5H10O2 1-methylethyl ethanoate
9 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
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 2
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 3
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 4
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 5
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 6
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 7
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 8
  • Refractive index (Na D-line) ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Standard Abbe refractometry
  • 1
  • POMD
  • 9
  • 1
  • 7
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 9 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Mole fraction - 1; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 1
  • Liquid mixture 2
  • Chromatography
  • Chromatography
  • Chromatography
  • 13
  • POMD
  • 9
  • 6
  • 7
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 10
  • POMD
  • 9
  • 1
  • 8
  • Mole fraction - 1 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 9 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 10
  • POMD
  • 9
  • 2
  • 8
  • Mole fraction - 2 ; Liquid mixture 2
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 2 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 12
  • POMD
  • 9
  • 3
  • 8
  • Mole fraction - 9 ; Liquid mixture 2
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 3; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 12
  • POMD
  • 9
  • 4
  • 8
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 9 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 12
  • POMD
  • 9
  • 5
  • 8
  • Mole fraction - 5 ; Liquid mixture 2
  • Mole fraction - 5 ; Liquid mixture 1
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 6
  • POMD
  • 9
  • 6
  • 8
  • Mole fraction - 6 ; Liquid mixture 2
  • Mole fraction - 9 ; Liquid mixture 1
  • Mole fraction - 6 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Mole fraction - 9; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 12