文献类型：期刊文献

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

作者：Wang, Chaoyang[1];Li, Xinlei[1];Liu, Tingting[1];Li, You[1];Zhang, Qiang[3];Yang, Pin[3];Luo, Mengjie[4];Mao, Haifang[1,2];Jin, Miaomiao[1]

机构：[1]Shanghai Inst Technol, Sch Chem & Environm Engn, 100 Haiquan Rd, Shanghai 201418, Peoples R China;[2]Shanghai Res Inst Fragrance & Flavor Ind, 480 Nanning Rd, Shanghai 200232, Peoples R China;[3]Anhui Haihua Chem Technol Co Ltd, 38 Kaiyuan Rd, Bengbu 233000, Anhui, Peoples R China;[4]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake Re, Shanghai 200237, Peoples R China

年份：2024

卷号：737

外文期刊名：THERMOCHIMICA ACTA

收录：;EI(收录号：20242016076177);WOS:【SCI-EXPANDED(收录号:WOS:001265927700001)】；

基金：The authors declare no competing financial interest. The research was supported by the Shanghai Engineering Technology Research Centre Project of Shanghai Science and Technology Commission (grant No. 20DZ2255600) and the Shanghai Rising -Star Program (Project No. 23QB1405000) for financial support. The authors are grateful to the East China University of Science and Technology for providing computational resources.

语种：英文

外文关键词：N-ethyl-2; 2-diisopropylbutylamide; Dissolution behavior; Correlation; Solvent effect

摘要：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, lambda h 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.