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

Determination and Thermodynamic Modeling of Solid Liquid Phase Equilibrium for Esomeprazole Sodium in Monosolvents and in the (Ethanol + Ethyl Acetate) Binary Solvent Mixtures

Zhao, W.[Wangdan], Yang, W.[Wenge], Hao, J.[Jianfeng]
J. Chem. Eng. Data 2017, 62, 7, 1965-1972
ABSTRACT
Esomeprazole sodium was a proton pump inhibitor (PPI) synthesized using omeprazole sulfide. In this paper, we used a static-analytic method to analyze the solubility of our own synthesis of esomeprazole sodium in ethyl acetate, acetonitrile, methyl isobutyl ketone, ethanol, methanol, and in the (ethanol + ethyl acetate) mixtures between 278.15 and 328.15 K. A group of thermodynamic models were selected such as the Jouyban Acree equation, the modified Apelblat equation, and CNIBS/R-K equations. All equations can be well applied and the modified Apelblat equations are relatively better. We determined the thermodynamic properties of esomeprazole sodium using the van t Hoff equation furthermore, including the entropy, Gibbs energy, and enthalpy.
Compounds
# Formula Name
1 C17H18N3NaO3S Esomeprazole sodium
2 CH4O methanol
3 C2H3N acetonitrile
4 C4H8O2 ethyl acetate
5 C2H6O ethanol
6 C6H12O 4-methylpentan-2-one
7 C9H8O3 3-(4-hydroxyphenyl)-2-propenoic acid
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
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 5
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 88
  • POMD
  • 5
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • gravimetric
  • 9