Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic models for determination of the solubility of omeprazole in pure and mixture organic solvents from T = (278.15 to 333.15) K

Hu, Y.[Yonghong], Wu, G.[Gang], Gu, P.[Pengfei], Yang, W.[Wenge], Wang, C.[Chunxiao], Ding, Z.[Zhiwen], Cao, Y.[Yang]
J. Chem. Thermodyn. 2016, 94, 177-185
ABSTRACT
Data on corresponding (solid + liquid) equilibrium of omeprazole in different solvents are essential for a preliminary study of industrial applications. In this paper, the (solid + liquid) equilibrium of omeprazole in water, methanol, ethanol, 1-butanol, acetonitrile, acetone, ethyl acetate, tetrahydrofuran pure solvents and (tetrahydrofuran + ethyl acetate) mixture solvents were explored within the temperatures from 278.15 K to 333.15 K under atmosphere pressure. For the temperature range investigated, the solubility of omeprazole in the solvents increased with increasing temperature. From (278.15 to 333.15) K, the solubility of omeprazole in tetrahydrofuran is superior to other selected pure solvents. The modified Apelblat model, the Buchowski Ksiazaczak kh model, and the ideal model were adopted to describe and predict the change tendency of solubility. Computational results showed that the modified Apelblat model has advantages than the other two models. Numerical values of the solubility were fitted using a modified Apelblat equation, a variant of the combined nearly ideal binary solvent/Redich Kister (CNIBS/R K) model and Jouyban Acree model in (tetrahydrofuran + ethyl acetate) binary solvent mixture. Computational results showed that the CNIBS/R K model is superior to the other equations. In addition, the calculated thermodynamic parameters indicate that in each solvent studied the dissolution of omeprazole is endothermic, non-spontaneous and is an entropy-driven process.
Compounds
# Formula Name
1 H2O water
2 C17H19N3O3S Omeprazole
3 CH4O methanol
4 C2H6O ethanol
5 C4H10O butan-1-ol
6 C2H3N acetonitrile
7 C3H6O acetone
8 C4H8O2 ethyl acetate
9 C4H8O tetrahydrofuran
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
  • 2
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 1
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 3
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 4
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 5
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 6
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 7
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 8
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 9
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 12
  • POMD
  • 9
  • 8
  • 2
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 9; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • gravimetric
  • 96