Dissolution behavior and thermodynamic study of N-ethyl-2,2-diisopropylbutylamide in fourteen mono solvents by experiments and molecular simulation

IF 3.1 2区化学 Q2 CHEMISTRY, ANALYTICAL

Thermochimica Acta Pub Date : 2024-05-08 DOI:10.1016/j.tca.2024.179762

Chaoyang Wang , Xinlei Li , Tingting Liu , You Li , Qiang Zhang , Pin Yang , Mengjie Luo , Haifang Mao , Miaomiao Jin

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Abstract

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 K to 298.15 K under 101.6 ± 1.2 kPa. In these selected solvents, the solubility of WS-27 increased with increasing temperature. The van't Hoff equation, λh 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.

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通过实验和分子模拟研究 N-乙基-2,2-二异丙基丁酰胺在十四种单溶剂中的溶解行为和热力学特性

N-乙基-2,2-二异丙基丁酰胺（WS-27）是一种新型冷却剂，具有舒缓、持久的冷却效果，被广泛应用于个人护理和化妆品中。在 101.6 ± 1.2 kPa 的条件下，采用动态激光监测法测量了 WS-27 在 14 种单溶剂（甲醇、乙醇、正丙醇、异丙醇、正丁醇、正戊醇、醋酸甲酯、醋酸乙酯、醋酸异丙酯、醋酸丙酯、醋酸丁酯、二氯甲烷、环己酮和丙酮）中的溶解行为，溶解度范围为 263.15 K 至 298.15 K。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。应用范特霍夫方程、λh方程、修正的阿佩尔布拉特方程、威尔逊模型和NRTL（非随机双液）模型对WS-27的实验溶解度数据进行了相关分析，其中修正的阿佩尔布拉特方程的拟合效果最好。此外，还利用 Hirshfeld 表面分析法、分子静电位表面分析法和 KAT-LSER 模型分析法对分子间相互作用和溶剂效应进行了分析，以了解 WS-27 的溶解行为。结果表明，WS-27 的溶解度受到多种因素的影响，而且还可能存在其他因素。这些基本数据可为 WS-27 的结晶和纯化过程提供重要信息。

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来源期刊

Thermochimica Acta 化学-分析化学

CiteScore

6.50

自引率

8.60%

发文量

210

审稿时长

40 days

期刊介绍： Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application. The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta. The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas: - New and improved instrumentation and methods - Thermal properties and behavior of materials - Kinetics of thermally stimulated processes