Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic models for determination of solid liquid equilibrium of the 6-benzyladenine in pure and binary organic solvents

Li, T.[Tao], Deng, R.[Renlun], Wu, G.[Gang], Gu, P.[Pengfei], Hu, Y.[Yonghong], Yang, W.[Wenge], Yu, Y.[Yemin], Zhang, Y.[Yuhao], Yang, C.[Chen]
J. Chem. Thermodyn. 2017, 106, 208-215
ABSTRACT
Data on corresponding solid liquid equilibrium of 6-benzyladenine in different solvents are essential for a preliminary study of industrial applications. In this paper, the solid liquid equilibrium of 6- benzyladenine in methanol, ethanol, 1-butanol, acetone, acetonitrile, ethyl acetate, dimethyl formamide and tetrahydrofuran pure solvents and (dimethyl formamide + actone) mixture solvents was explored within the temperature range from (278.15 to 333.15) K under 0.1 MPa. For the temperature range investigated, the solubility of 6-benzyladenine in the solvents increased with increasing temperature. The solubility of 6-benzyladenine in dimethyl formamide 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 more advantages than the other two models. The solubility results were fitted using a modified Apelblat equation, a variant of the combined nearly ideal binary solvent/Redich-Kister (CNIBS/ R-K) model, Jouyban-Acree model and Ma model in (dimethyl formamide + acetone) binary solvent mixture. Computational results showed that the modified Apelblat model is superior to the other equations.
Compounds
# Formula Name
1 C12H11N5 6-benzyladenine
2 CH4O methanol
3 C2H6O ethanol
4 C4H10O butan-1-ol
5 C3H6O acetone
6 C2H3N acetonitrile
7 C4H8O2 ethyl acetate
8 C3H7NO dimethylformamide
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
  • 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
  • 12
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 7
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 9
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 12
  • POMD
  • 5
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 96