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

Solubility of Toltrazuril and the Effect of a Cosolvent

Wu, Yuefang, Wu, Jiaqin, Cheng, Long, Wang, Jiachao
J. Chem. Eng. Data 2018, 63, 12, 4468-4474
ABSTRACT
The purpose of this work is to study the dissolution process of toltrazuil and the influence of solvent effect on solubility. In pure solvents, the solubility of toltrazuil increases with the increasing temperature, and the order of solubility data is as follows: ethyl acetate (9.640x10-3, 298.15K) greater than dichloromethane (6.103x10-3, 298.15K) greater than toluene (3.132x10-3, 298.15K) greater than ethanol (1.567x10-3, 298.15K) greater than isopropanol (0.9795x10-3, 298.15K) greater than water (0.01929x10-3, 298.15K), meanwhile in binary mixtures, the solubility increase to a maximum with the increasing temperature and isopropanol, and then decrease with further increase of cosolvent. However, in the isopropanol + ethyl acetate mixed solvents, the data increase with the increasing ethyl acetate. Four thermodynamic models are used to discuss the dependence of toltrazuil solubility on temperature and solvent composition. The largest value of relative average deviation and (RAD) and root-mean-square deviation (RMSD) between the calculated and experiment value were no larger than4.5x10-2 and 4.1x10-4, respectively. The results indicate that these models were all acceptable to express the dissolution process of toltrazuil in the studied solvents. The method of multiple linear regression analysis (MLRA) involving selected solvent parameters can explain the effect of solvents on solubility of toltrazuril in pure solvents.
Compounds
# Formula Name
1 C18H14F3N3O4S toltrazuril
2 C2H6O ethanol
3 C3H8O propan-2-ol
4 CH2Cl2 dichloromethane
5 C7H8 toluene
6 C4H8O2 ethyl acetate
7 H2O water
8 CH4O methanol
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
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 6
  • POMD
  • 1
  • 3
  • 7
  • Mole fraction - 1 ; Liquid
  • Solvent: Mass fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 54
  • POMD
  • 1
  • 3
  • 6
  • Mole fraction - 1 ; Liquid
  • Solvent: Mass fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 54