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.