Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility Determination and Correlation of Warfarin Sodium 2-Propanol Solvate in Pure, Binary, and Ternary Solvent Mixtures

Rosa, Mery Vet George De la, Santiago, Roberto, Romero, Joseph Malave, Duconge, Jorge, Monbaliu, Jean-Christophe, Lopez-Mejias, Vilmali, Stelzer, Torsten
J. Chem. Eng. Data 2019, 64, 4, 1399-1413
ABSTRACT
The solubility of warfarin sodium isopropanol solvate (WS IPA), a widely used anticoagulant, was determined at temperatures ranging from 278.15 to 333.15 K in four pure solvents (acetone, ethanol, isopropanol, water), five binary solvent mixtures (isopropanol + acetone, isopropanol + ethanol, isopropanol + water, isopropanol + heptane, isopropanol + hexane), and five ternary solvent mixtures (isopropanol + acetone + heptane, isopropanol + acetone + hexane, isopropanol + ethanol + heptane, isopropanol + ethanol + hexane, isopropanol + water + heptane) using the polythermal method. It was demonstrated that the solubility of WS IPA increases with increasing temperature in the pure solvents and at constant solvent composition in the solvent mixtures. In addition, the solubility of WS IPA in isopropanol increases with increasing content of acetone, ethanol and water, which act as co-solvents and decreases with increasing content of heptane and hexane, which act as anti-solvents. The experimental solubility data of WS IPA in pure solvents, binary, and ternary solvent mixtures was correlated using the modified Apelblat and h model equations. The correlated solubility data agree with the experimental data based on the relative deviation (RD) and the average relative deviation (ARD%) values. Thus, the correlated
Compounds
# Formula Name
1 C19H15NaO4 warfarin sodium
2 C3H6O acetone
3 C2H6O ethanol
4 C7H16 heptane
5 C6H14 hexane
6 C3H8O propan-2-ol
7 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
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 2
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 7
  • POMD
  • 1
  • 2
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 20
  • POMD
  • 1
  • 3
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 8
  • POMD
  • 1
  • 3
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 19
  • POMD
  • 1
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 6
  • POMD
  • 1
  • 7
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 6
  • POMD
  • 1
  • 7
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 19
  • POMD
  • 1
  • 4
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 28
  • POMD
  • 1
  • 5
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • VISOBS
  • 35