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

ABSTRACT

The solubility of sulfachloropyridazine in pure methanol, ethanol, isopropanol, 1-butanol, water, acetonitrile, ethyl acetate, acetone, 1,4-dioxane and (methanol + water), (ethanol + water) and (isopropanol + water) binary solvent mixtures was determined by using a isothermal saturation method with temperatures ranging from (283.15 to 323.15) K. The descending order of the solubility in pure solvents was as follow: 1,4-dioxane greater than acetone greater than acetonitrile greater than ethyl acetate greater than methanol greater than ethanol greater than 1-butanol greater than isopropanol greater than water, and in three mixed solvents, the solubility of sulfachloropyridazine increased with increasing temperature and mass fraction of alcohol. At the same mass fraction of methanol, ethanol or isopropanol and temperature, the solubility of sulfachloropyridazine was greater in (methanol + water) than in the other mixed solvents. The obtained solubility data were correlated with modified Apelblat equation and Jouyban-Acree model. The results of correlation showed good agreement with experimental data, the largest values of relative average deviations (RAD) and the root-mean-square deviations (RMSD) between the experimental and calculated solubility were 3.61*10-2 and 6.37*10-4, respectively. Furthermore, molecular dynamic (MD) simulation was carried out to explain the dissolving ability of the model compound.