Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Determination and correlation thermodynamic models for solid liquid equilibrium of the Nifedipine in pure and mixture organic solvents

Wu, G.[Gang], Hu, Y.[Yonghong], Gu, P.[Pengfei], Yang, W.[Wenge], Wang, C.[Chunxiao], Ding, Z.[Zhiwen], Deng, R.[Renlun], Li, T.[Tao], Hong, H.[Housheng]
J. Chem. Thermodyn. 2016, 102, 333-340
ABSTRACT
Knowledge of thermodynamic parameters on corresponding solid-liquid equilibrium of nifedipine in different solvents is essential for a preliminary study of pharmaceutical engineering and industrial applications. In this paper, a gravimetric method was used to correct the solid-liquid equilibrium of nifedipine in methanol, ethanol, 1-butanol, acetone, acetonitrile, ethyl acetate and tetrahydrofuran pure solvents as well as in the (tetrahydrofuran + acetonitrile) mixture solvents at temperatures from 278.15 K to 328.15 K under 0.1 MPa. For the temperature range investigation, the solubility of nifedipine in the solvents increased with increasing temperature. The solubility of nifedipine 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 stood out to be more suitable with the higher accuracy. The solubility values were fitted using a modified Apelblat model, a variant of the combined nearly ideal binary solvent/Redich-Kister (CNIBS/R-K) model and Jouyban-Acree model in (tetrahydrofuran + acetonitrile) binary solvent mixture. Computational results showed that the CNIBS/R-K model had more advantages than other models.
Compounds
# Formula Name
1 C17H18N2O6 dimethyl 4-(2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
2 CH4O methanol
3 C2H6O ethanol
4 C4H10O butan-1-ol
5 C3H6O acetone
6 C2H3N acetonitrile
7 C4H8O2 ethyl acetate
8 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
  • 1
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 7
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 11
  • POMD
  • 6
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric method
  • 88