文献类型：期刊文献

英文题名：Study on solid-liquid equilibrium behavior of oxadiazine dissolved in 12 pure solvents: Solubility determination, model correlation and molecular simulation

作者：Luo, Shimei[1];Wang, Lijuan[1];Liu, Qinpeng[1];Zhang, Xiangyang[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：367

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20224112854248);WOS:【SCI-EXPANDED(收录号:WOS:000869476900006)】；

基金：This work was financially supported by the National Natural Science Foundation of China (NSFC, No. 22078093).

语种：英文

外文关键词：Oxadiazine; Solubility; Molecular simulation; Thermodynamic properties

摘要：The dissolution mechanism of oxadiazine was comprehensively explored by model calculation and molecular simulation. The solubility of oxadiazine in 12 pure solvents was measured by static method in the temperature range of 293.15- 323.15 K under standard atmospheric pressure. The measured data show that the solubility in different solvents varies greatly, and oxadiazine has the maximum solubility in N, N-dimethylformamide (0.113 mol center dot mol-1) and the minimum solubility in isopropanol (0.00130 mol center dot mol-1) at 298.15 K. Subsequently, the solubility data were correlated with modified Apelblat model, van't Hoff model and Wilson model, where the modified Apelblat model showed the most appropriate fitting effect. The calculated mixing thermodynamic properties including DmixG (-933 ti -10.9 J center dot mol-1) and DmixS (0.0680 ti 2.35 J center dot mol-1 center dot K-1), indicates that the dissolution of oxadi-azine in 12 pure solvents was spontaneous and entropy-driven. Hansen solubility parameter was used to explain and analyze the miscibility between oxadiazine and 12 pure solvents, which showed that the dissolution of oxadiazine was the contribution of volume-dependent. Solvent effect analysis was car-ried out on the dissolution of oxadiazine using KAT-LSER model, and it was concluded that the solute- solvent interactions are much stronger than the solvent-solvent interactions. The solvation free energy of oxadiazine dissolved in 12 pure solvents was calculated by molecular simulation. The results show that absolute value of solvation free energy is consistent with the solubility order of oxadiazine.(c) 2022 Elsevier B.V. All rights reserved.