Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solid-liquid phase equilibrium and mixing properties of 2-Cyano-4'-methylbiphenyl in pure solvents

Zhou, Y.[Yanan], Hao, H.[Hongxun], Yang, J.[Jingxiang], Zhu, P.[Peipei], Wang, T.[Ting], Hou, B.[Baohong], Xie, C.[Chuang], Wang, J.[Jingkang]
J. Chem. Thermodyn. 2016, 103, 134-141
ABSTRACT
Solid liquid equilibrium data of 2-Cyano-4'-methylbiphenyl (OTBN) are essential for the design and optimization of its production process. In this work, the solubility data of OTBN in pure solvents including 2- propanol, (R)-(-)-2-butanol (2-butanol, for short), methyl acetate, ethyl acetate, propyl acetate, butyl acetate, acetone and acetonitrile were determined in different temperature ranges from (268.05 to 303.25) K by using UV spectrometer method under atmospheric pressure. It was found that the order of OTBN solubility in these selected pure solvents at given temperature is acetone greater than methyl acetate greater than ethyl acetate greater than propyl acetate greater than butyl acetate greater than 2-butanol greater than 2-propanol and methyl acetate greater than acetonitrile greater than 2-butanol. In the temperature range investigated, the solubility data of OTBN increase with the increasing of temperature in all eight solvents. Furthermore, the modified Apelblat equation, the Wilson model and the NRTL model were applied to correlate the experimental solubility data. The correlated results are consistent with the experimental results. Finally, the mixing thermodynamic properties of OTBN in different solvents were calculated and analyzed based on the experimental solubility data and the Wilson model.
Compounds
# Formula Name
1 C14H11N 2-cyano-4'-methylbiphenyl
2 C3H8O propan-2-ol
3 C4H10O R(-)-2-butanol
4 C3H6O2 methyl ethanoate
5 C4H8O2 ethyl acetate
6 C5H10O2 propyl ethanoate
7 C6H12O2 butyl ethanoate
8 C3H6O acetone
9 C2H3N acetonitrile
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
  • DTA
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 7
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8
  • POMD
  • 9
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • UV spectrophotometry
  • 8