Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Determination and correlation of solubility of 4'-bromomethyl-2-cyanobiphenyl in acetone + (ethanol, n-propanol, n-butanol) mixtures

Xiao, L.[Liping], Wang, Y.[Yongli], Yang, J.[Jingxiang], Yuan, F.[Fuhong], Jiang, C.[Chen], Hou, B.[Baohong], Xie, C.[Chuang]
J. Chem. Thermodyn. 2016, 102, 199-210
ABSTRACT
The solubility of 4'-bromomethyl-2-cyanobiphenyl (OTBNBr) in binary solvent mixtures of {acetone + (ethanol, n-propanol, and n-butanol)} was experimentally determined within the temperature range 278.15 313.15 K by using a gravimetrical method under atmospheric pressure (P = 0.1 MPa). The results show that the solubility of OTBNBr monotonously increases with increasing temperature and increasing mole fraction of acetone. The solubility of OTBNBr was correlated by the modified Apelblat equation, the van t Hoff equation, and the CNIBS/R-K model. The Akaike s Information Criterion (AIC) was used to choose the best model for correlating the solubility of OTBNBr. The preferred model is the modified Apelblat equation which has the lowest AIC value. Furthermore, the mixing thermodynamic properties (enthalpy, entropy, and Gibbs energy) of OTBNBr were also calculated in the selected solvent mixtures.
Compounds
# Formula Name
1 C14H10BrN 4'-(bromomethyl)-2-cyanobiphenyl
2 C3H6O acetone
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C4H10O butan-1-ol
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
  • 3
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 65
  • POMD
  • 2
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 72
  • POMD
  • 2
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 65
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 1
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 8
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 8
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric method
  • 1