文献类型：期刊文献

英文题名：Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of sulfentrazone (Form I) in single and binary solvents

作者：Mao, Haifang[1,2];Chen, Jiangmei[1];Wang, Qiyu[1];Luo, Mengjie[3];Li, Zhiqing[4];Zhou, Changtao[4];Wei, Bing[4];Liu, Jibo[1];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]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake Re, Shanghai 200237, Peoples R China;[4]Shandong Weifang Rainbow Chem Co Ltd, Weifang 261108, Shandong, Peoples R China

年份：2025

卷号：206

外文期刊名：JOURNAL OF CHEMICAL THERMODYNAMICS

收录：;EI(收录号：20251017997627);WOS:【SCI-EXPANDED(收录号:WOS:001441950600001)】；

基金：The authors declare no competing financial interest. This research was supported by Collaborative Innovation Center of Fragrance Flavor and Cosmetics for financial support. The authors are grateful to the East China University of Science and Technology for providing computa-tional resources.

语种：英文

外文关键词：Sulfentrazone (form I); Solubility; Molecular simulation; Thermodynamic models

摘要：The molar fraction solubility of sulfentrazone (Form I) in ethanol, n-propanol, i-propanol, n-butanol, and binary solvents (ethanol + water) was measured by a laser dynamic method at temperatures from 278.15 K to 313.15 K under 101.6 kPa (standard uncertainty is u(p) = 1.2 kPa). The solid-liquid phase equilibrium data were verified using five thermodynamic models: van't Hoff equation, modified Apelblat equation, lambda h equation, Wilson model, and modified Jouyban-Acree model. The modified Apelblat equation showed the best fitting results for the solubility correlation of sulfentrazone (Form I). In addition, the molecular interaction was analyzed using the Hirshfeld surface analysis, molecular electrostatic potential surface analysis, and Hansen solubility parameters to understand the dissolution mechanism of sulfentrazone (Form I). Molecular dynamics simulation was used to analyze the radial distribution function to explore intermolecular interactions of sulfentrazone (Form I) in ethanol + water binary solvents. Finally, the thermodynamic properties of sulfentrazone (Form I) in the studied solvents were also discussed using the van't Hoff equation, and the results implied that the dissolution of sulfentrazone (Form I) was an endothermic and entropy-driven process. The solubility data and the relevant thermodynamic analysis of sulfentrazone (Form I) provide fundamental guidance for the crystallization and purification of sulfentrazone (Form I).