Thermodynamics Research Center, ThermoML : Journal of Chemical and Engineering Data

Thermodynamic Modeling and Solubility Measurement of Cetirizine Hydrochloride and Deferiprone in Pure Solvents of Acetonitrile, Ethanol, Acetic Acid, Sulfolane, and Ethyl Acetate and Their Mixtures

Gheitasi, N.[Narges], Nazari, A. H.[Amin Heidardokht], Haghtalab, A.[Ali]
J. Chem. Eng. Data 2019, 64, 12, 5486-5496
ABSTRACT
The solubility of drugs and pharmaceutical compounds in solvents and their mixtures are used in separation and purification in the chemical industries. In this work, the solid-liquid equilibria measurements for solubility of cetirizine hydrochloride (CTZ) and deferiprone in five single pure solvents as acetonitrile, ethanol, acetic acid, sulfolane and ethyl acetate, and their binary mixture, including ethanol + ethyl acetate, acetonitrile+ethanol, acetonitrile+acetic acid, and acetonitrile+sulfolane were measured at temperatures of 283.15 to 323.15 K and atmospheric pressure. The mole fraction solubility of both pharmaceuticals in all mono-solvents is enhanced by an increase in temperature. In addition, two empirical equations of modified Apelblat and h, and three local composition models of Wilson, NRTL, and UNIQUAC were employed to correlate the measured solubility data. The UNIQUAC model and modified Apelblat equation showed the most proper functions that could be used to correlate the solubility data for the present pure and mixed solvent systems, respectively.
Compounds
# Formula Name
1 C21H27Cl3N2O3 cetirizine hydrochloride
2 C7H9NO2 1,2-dimethyl-3-hydroxypyridin-4-one
3 C7H6O2 benzoic acid
4 C2H3N acetonitrile
5 C2H6O ethanol
6 C2H4O2 acetic acid
7 C4H8O2S sulfolane
8 C4H8O2 ethyl acetate
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
  • 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
  • 2
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 5
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 5
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 4
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 3
  • POMD
  • 2
  • 4
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • spectroscopic
  • 5
  • POMD
  • 2
  • 5
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • spectroscopic
  • 5
  • POMD
  • 2
  • 8
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • spectroscopic
  • 5
  • POMD
  • 1
  • 5
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 30
  • POMD
  • 1
  • 6
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 24
  • POMD
  • 1
  • 7
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • spectroscopic
  • 18
  • POMD
  • 2
  • 5
  • 8
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • spectroscopic
  • 30
  • POMD
  • 2
  • 5
  • 4
  • Mole fraction - 2 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • spectroscopic
  • 30
  • POMD
  • 3
  • 9
  • Mass ratio of solute to solvent - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • spectroscopic
  • 6