Measurement and correlation of solubility data for disulfiram in pure and binary solvents systems from 273.15 K to 318.15 K

The solubility of Disulfiram (DSF) was investigated in ten pure solvents and three binary solvent systems over a temperature range of 273.15 to 318.15 K using a static equilibrium technique. DSC and XRD were used to detect the melting point and stability of DSF in this study. The experimental results revealed a clear trend: DSF shows increased solubility with higher temperatures. Of all the solvents tested, dichloromethane exhibited the greatest solubility for DSF. The solubility of DSF in pure solvents can be arranged in the following sequence: dichloromethane > tetrahydrofuran > acetonitrile > ethyl acetate > n-Butanol > n-propanol > isobutanol > ethanol > methanol > isopropanol. Moreover, at constant temperature, the solubility of DSF increases as the proportion of the positive solvent in the mixed solvent system rises. Specifically, in the mixed solvent system, acetonitrile + isopropanol, DSF has the highest solubility when the mole fraction of the positive solvent approaches 0.8. Further investigation reveals that solvent polarity has a substantial influence on the dissolution process of DSF. Additionally, connections between solute and solvent molecules, and among solvent molecules were examined using the KAT–LSER model. Six thermodynamic models (Modified Apelblat model, Yaws model, λh model, CNIBS/R–K model, Jouyban–Acree model, and SUN model) were employed to fit the experimental data of DSF. The relative average deviation (RAD) and root-mean-square deviation (RMSD) were computed to evaluate the correlation of the results. The Yaws model and the CNIBS/R-K model demonstrate the most optimal fitting effect. This study provides fundamental data for the extraction, separation, refinement, crystallization, and prescription design of DSF. It offers significant guidance for the further expansion of industrial production, process improvement, and practical application.