Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Novel phase diagrams of aqueous two-phase systems based on tetrahydrofuran + carbohydrates + water: equilibrium data and partitioning experiments

Sousa, K. M.[Kenia M.], Maciel, G. E. L. O.[Gustavo E.L.O.], Buarque, F. S.[Filipe S.], Santos, A. J.[Adriana J.], Marques, M. N.[Maria N.], Cavalcanti, E. B.[Eliane B.], Soares, C. M. F.[Cleide Mara F.], Lima, A. S.[Alvaro S.]
Fluid Phase Equilib. 2017, 433, 1-9
ABSTRACT
This work addresses the partitioning of diuron, a herbicide heavily employed in agriculture, using the aqueous two-phase system formed by tetrahydrofuran and carbohydrates. Phase diagrams using tetrahydrofuran (THF) and six monosaccharides, two disaccharides and three commercial sugars at 298.15 K and 0.1 MPa were constructed. The equilibrium phases were further characterized by determining the density and viscosity at 283.15e333.15 K and 0.1 MPa. Finally, the diuron extraction was assessed by the partition coefficient (KDIU) and recovery in the top-phase (RT). The number of equatorial hydroxyl groups present in the carbohydrates' structures is the driving force for the phase separation; disaccharides are stronger inducers of the ATPS formation than monosaccharides. The differences in the density and viscosity of the phases allowed an easy phase separation. In all cases, the diuron partitions preferentially to the THF-rich phase with KDIU ranging from 1.23 (commercial glucose) to 16.19 (pure glucose) and recovery between 49.45% (commercial glucose) and 92.70% (pure glucose), demonstrating the applicability in the partition of diuron.
Compounds
# Formula Name
1 C5H10O5 D-xylose
2 C4H8O tetrahydrofuran
3 H2O water
4 C6H12O6 D-fructose
5 C5H10O5 L-arabinose
6 C5H10O5 D-(-)-arabinose
7 C6H12O6 D-mannose
8 C6H12O6 D-glucose
9 C12H22O11 D-sucrose
10 C12H24O12 D-(+)-maltose monohydrate
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
  • 2
  • 3
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 24
  • POMD
  • 1
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 1 ; Liquid mixture 1
  • Mass fraction - 2 ; 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
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 4
  • 2
  • 3
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 28
  • POMD
  • 4
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 4; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 4
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 4 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 4; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 2
  • 5
  • 3
  • Mass fraction - 5 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 27
  • POMD
  • 2
  • 5
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 5 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 5; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 2
  • 3
  • 6
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 26
  • POMD
  • 2
  • 3
  • 6
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 6 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 6; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 2
  • 7
  • 3
  • Mass fraction - 7 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 25
  • POMD
  • 2
  • 7
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 7 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 7; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 8
  • 2
  • 3
  • Mass fraction - 8 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 31
  • POMD
  • 8
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 8 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 8; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 8
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 8 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 8; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 9
  • 2
  • 3
  • Mass fraction - 9 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 27
  • POMD
  • 9
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 9 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 9; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 9
  • 2
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 9 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 9; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2
  • POMD
  • 2
  • 10
  • 3
  • Mass fraction - 10 ; Liquid mixture 1
  • Mass fraction - 2; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 19
  • POMD
  • 2
  • 10
  • 3
  • Mass fraction - 2 ; Liquid mixture 2
  • Mass fraction - 10 ; Liquid mixture 1
  • Mass fraction - 2 ; Liquid mixture 1
  • Mass fraction - 10; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Density calibration data
  • Density calibration data
  • Density calibration data
  • 2