Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Measurement and correlation of solubility of boscalid with thermodynamic analysis in pure and binary solvents from 288.15 K to 313.15 K

Zhu, M.[Minghe], Zhang, H.[Huihui], Zhang, K.[Keke], Yang, Y.[Yaoyao], Jiang, S.[Shuang], Xu, S.[Shijie], Liu, Y.[Yumin], Gong, J.[Junbo]
J. Chem. Thermodyn. 2017, 112, 178-187
ABSTRACT
The solubility of boscalid in five pure solvents, including methanol, ethanol, isopropanol, ethyl acetate and n-propyl acetate, and two binary solvent mixtures, including (ethanol + ethyl acetate) and (isopropanol + ethyl acetate), was determined by a gravimetric method with temperatures ranging from (288.15 to 313.15) K. It turns out that the solubility of boscalid increases with the increasing of temperature in all selected solvents. Moreover, it is interesting that the solubility of boscalid in the two binary solvent mixtures performed a maximum effect with the decreasing mole fraction of ethyl acetate at a given temperature. The solubility of boscalid in pure solvents was correlated by the modified Apelblat model and kh model while that in binary solvent mixtures was correlated by the modified Apelblat model, CNIBS/R-K model and Jouyban-Acree model. It is found that all the models could give satisfactory correlation results with less than 3% of all the ARD values. Furthermore, the thermodynamic properties of the mixing processes in all solvents selected were calculated and discussed based on the NRTL model.
Compounds
# Formula Name
1 C18H12Cl2N2O Boscalid
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-2-ol
5 C4H8O2 ethyl acetate
6 C5H10O2 propyl ethanoate
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
  • gravimetric
  • 6
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 6
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 6
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 6
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 6
  • POMD
  • 3
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 66
  • POMD
  • 4
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 66