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.

中文翻译：

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3-Nitro-1,2,4-triazol-5-one 在几种溶剂混合物中的溶解度测定、计算方法和优先溶解

这项工作旨在探索 3-nitro-1,2,4-triazol-5-one (NTO) 在甲醇/乙醇 + 乙酸乙酯和甲醇/异丙醇 + 水混合物中的溶解度、计算方法和优先溶剂化。平衡溶解度评价采用等温溶解技术在 101.2 kPa 下从 278.15 到 318.15 K。在 278.15 K 的纯水中发现了最低的溶解度，而在 318.15 K 的纯有机溶剂中获得了最大的溶解度。使用 Hansen 溶解度参数解释 NTO 的数据。为了关联确定的溶解度，使用了修正的 Wilson、Jouyban-Acree、van't Hoff-Jouyban-Acree 和 Apelblat 模型，产生了 2.53% 的最高相对平均偏差。使用逆 Kirkwood-Buff 积分对溶剂种类对 NTO 的溶剂化行为进行定量检查。甲醇/异丙醇/乙醇富混合物中的正溶剂化参数表明甲醇/异丙醇/乙醇优先溶剂化 NTO。