N-ethyl-2,2-diisopropylbutylamide (WS-27) is a new cooling agent with a soothing, long-lasting cooling effect, widely used in personal care and cosmetic products. The dissolution behavior of WS-27 in fourteen mono solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, n-pentanol, methyl acetate, ethyl acetate, isopropyl acetate, propyl acetate, butyl acetate, dichloromethane, cyclohexanone, and acetone) was measured using a dynamic laser monitoring method from 263.15 to 298.15 under 101.6 ± 1.2 . In these selected solvents, the solubility of WS-27 increased with increasing temperature. The van't Hoff equation, equation, modified Apelblat equation, Wilson model, and NRTL (non-random two-liquid) model were applied to correlate the experimental solubility data of WS-27, and the modified Apelblat equation showed the best-fitting results. In addition, the intermolecular interactions and solvent effect were analyzed using the Hirshfeld surface analysis, molecular electrostatic potential surface analysis, and KAT-LSER model analysis to understand the dissolution behavior of WS-27. The results indicate that the solubility of WS-27 is influenced by multiple factors, and there can be other factors as well. These fundamental data can provide essential information for the crystallization and purification process of WS-27.

中文翻译：

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N-乙基-2,2-二异丙基丁酰胺在14种单溶剂中的溶解行为和热力学实验和分子模拟研究


N-乙基-2,2-二异丙基丁酰胺（WS-27）是一种新型清凉剂，具有舒缓、持久的清凉效果，广泛应用于个人护理和化妆品中。 WS-27在14种单溶剂（甲醇、乙醇、正丙醇、异丙醇、正丁醇、正戊醇、乙酸甲酯、乙酸乙酯、乙酸异丙酯、乙酸丙酯、乙酸丁酯、二氯甲烷、环己酮和使用动态激光监测方法在101.6±1.2下测量从263.15到298.15。在这些选定的溶剂中，WS-27 的溶解度随着温度的升高而增加。应用van't Hoff方程、方程、修正Apelblat方程、Wilson模型和NRTL（非随机二液）模型对WS-27的实验溶解度数据进行关联，修正Apelblat方程显示最佳拟合结果。此外，利用Hirshfeld表面分析、分子静电势表面分析和KAT-LSER模型分析分析分子间相互作用和溶剂效应，以了解WS-27的溶出行为。结果表明，WS-27的溶解度受多种因素影响，也可能存在其他因素。这些基础数据可以为WS-27的结晶和纯化过程提供重要信息。