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

4-Nitrophenzylcyanide Solubility in Several Nonaqueous Solvent Mixtures: Determination and Modeling

Zheng, Min, Chen, Gaoquan, Zhao, Hongkun
J. Chem. Eng. Data 2019, 64, 4, 1809-1815
ABSTRACT
This paper mainly aimed to report the mole fraction solubility of 4-nitrophenzylcyanide in non-aqueous mixtures of (n-propanol, methanol, isopropanol and ethanol) + ethyl acetate, which was gained by the isothermal shake-flask technique within the temperature range of (278.15 to 333.15) K under local ambient pressure (101.2 kPa). The 4-nitrophenzylcyanide solubility increased positively with an increase in temperature at a given ethyl acetate composition and decreased with an increase in mass fraction of ethyl acetate for the studied ethyl acetate + alcohol mixtures. Given the same temperature and mass fraction of ethyl acetate solvent, the mole fraction solubility of 4-nitrophenzylcyanide was greater in (ethyl acetate + methanol) than in the other three solvent mixtures. The solid phases in equilibrium with saturated liquor were confirmed by X-ray power diffraction showing no solvate formation or polymorphic transformation in experiments. Thermodynamic cosolvency models i.e. the Jouyban-Acree, Van't Hoff-Jouyban-Acree and Apelblat-Jouyban-Acree were employed to describe mathematically the determined solubility values. Results demonstrated that the calculated data were in alignment to the determined values at elevated temperatures. The data of RAD and RMSD were, respectively, no more than 3.56 % and 18.45x10-4.
Compounds
# Formula Name
1 C8H6N2O2 2-(4-nitrophenyl)acetonitrile
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C3H8O propan-2-ol
6 C4H8O2 ethyl acetate
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
  • 6
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 108
  • POMD
  • 1
  • 6
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 108
  • POMD
  • 1
  • 6
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 108
  • POMD
  • 1
  • 6
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 108