Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Thermodynamic analysis of the solubility of polymorphic cytarabine in a variety of pure solvents

Yang, J.[Jinsuo], Qian, G.[Gang], Wu, Y.[Yanyang], Zhang, X.[Xiangyang], Liu, Y.[Yang], Li, Z.[Zhenwu], Zhou, X.[Xinggui]
Fluid Phase Equilib. 2017, 445, 1-6
ABSTRACT
A systematic measurement of the solubility of cytarabine in water, methanol, ethanol, and ethanediol at atmospheric pressure has been carried out at temperature ranging from (293.15 to 333.15) K by a gravimetric method. The melting temperature (Tm) and molar fusion enthalpy of cybarabine were measured using DSC. The results showed that the dissolution of cytarabine in all examined solvents is endothermic process. Subsequently, the experimental data were well correlated using modified Apelblat equation, lambda-h equation, Wilson model, and NRTL model, respectively. Further, combining the measured solubility data and calculated ideal solubility data, activity coefficients of cytarabine in different solvents were estimated by neglecting the validity of heat capacity, which were then fitted to a van't Hoff like equation to estimate the mixing enthalpy and mixing entropy respectively. Moreover, polymorphic behavior of cybarabine has been observed, which was validated using DSC and PXRD analysis.
Compounds
# Formula Name
1 C9H13N3O5 cytarabine
2 CH4O methanol
3 C2H6O ethanol
4 C2H6O2 1,2-ethanediol
5 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
  • Normal melting temperature, K ; Crystal 2
  • Crystal 2
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9