Solubility Determination, Computational Methodologies, and Preferential Solvation of 3-Nitro-1,2,4-triazol-5-one in Several Solvent Blends

This work sought to explore the solubility, computational methodologies, and preferential solvation of 3-nitro-1,2,4-triazol-5-one (NTO) in methanol/ethanol + ethyl acetate and methanol/isopropanol + water blends. Evaluation of equilibrium solubility was performed by an isothermal dissolution technique under 101.2 kPa ranging from 278.15 to 318.15 K. The lowest solubility magnitude was discovered in pure water at 278.15 K, while the greatest one was obtained in pure organic solvents at 318.15 K. The solubility data of NTO was interpreted using the Hansen solubility parameter. To correlate the determined solubilities, modified Wilson, Jouyban–Acree, van’t Hoff–Jouyban–Acree, and Apelblat models were utilized, producing the highest relative average deviation of 2.53%. A quantitative examination of the solvation behavior of NTO by solvent species was carried out using the inverse Kirkwood–Buff integrals. Positive solvation parameters in methanol/isopropanol/ethanol-rich blends showed that methanol/isopropanol/ethanol solvated NTO preferentially.