3,4,5-三甲氧基苯乙腈在283.15 ~ 323.15 K 12种纯溶剂中的溶解度测定及模型相关性

IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL
Chengfei Wang, Guangbing Zheng, Shouxiang Jiang, Xiangyu Sun, Xin Huang, Wenjun Xie, Haoran Li, Xia Jiang, Guan Wang, Gengxiu Zheng
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引用次数: 0

摘要

采用静态重量法测定了3,4,5-三甲氧基苯乙腈(TMB)在甲醇、乙醇、正丙醇、异丙醇、正丁醇、2-丁醇、正己烷、环己烷、正庚烷、乙酸乙酯、乙酸异丙酯、N,N ' -二甲基甲酰胺(DMF)等12种纯溶剂中的溶解度,温度范围为283.15 ~ 323.15 K,常压下。实验结果表明,TMB的摩尔分数溶解度随温度的升高而增大,在DMF中的溶解度最高,在正庚烷中的溶解度最低。采用改进的Apelblat、Wilson、Yaws和λh模型拟合TMB的实验溶解度。实验数据与模型吻合较好。结果表明,修正Apelblat模型的拟合效果最好,平均相对偏差小于1%。利用分子动力学模拟得到的内聚能密度评价溶质与溶剂之间的分子间作用力,并预测溶质与溶剂的溶解度和相容性。通过对Hansen溶解度参数的分析,探讨了溶剂与TMB的相似之处,从而提高了我们对其溶解行为的理解。利用Wilson模型计算了溶解过程的热力学性质。结果表明,TMB的溶解是一个由焓驱动的吸热过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Solubility Measurement and Model Correlation of 3,4,5-Trimethoxyphenylacetonitrile in Twelve Pure Solvents from 283.15 to 323.15 K

The solubility of 3,4,5-Trimethoxyphenylacetonitrile (TMB) was measured by employing a static gravimetric method in twelve pure solvents (methanol, ethanol, n-propanol, iso-propanol, n-butanol, 2-butanol, n-hexane, cyclohexane, n-heptane, ethyl acetate, iso-propyl acetate, N,N’-dimethyl formamide (DMF)) with the temperature ranging from 283.15 to 323.15 K under the atmospheric pressure. The experimental results demonstrated that the mole fraction solubility of TMB increased with the increasing temperature in all systems, and the solubility of TMB is the highest in DMF and lowest in n-heptane. The experimental solubility of TMB was fitted using the modified Apelblat, Wilson, Yaws, and λh models. And the experimental data were agreed well with these models. Furthermore, the results show that the best fitting model was the modified Apelblat model with an average relative deviation of less than 1%. The intermolecular forces between solute and solvent were evaluated by the cohesive energy density obtained by molecular dynamics simulation, and the solubility and compatibility of solute and solvent were predicted. The analysis of Hansen solubility parameters was performed to investigate the similarities between solvents and TMB, thereby improving our understanding of their dissolution behaviors. The thermodynamic properties of the dissolution process are also calculated using the Wilson model. The results show that the dissolution of TMB is an endothermic process driven by enthalpy.

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来源期刊
Journal of Solution Chemistry
Journal of Solution Chemistry 化学-物理化学
CiteScore
2.30
自引率
0.00%
发文量
87
审稿时长
3-8 weeks
期刊介绍: Journal of Solution Chemistry offers a forum for research on the physical chemistry of liquid solutions in such fields as physical chemistry, chemical physics, molecular biology, statistical mechanics, biochemistry, and biophysics. The emphasis is on papers in which the solvent plays a dominant rather than incidental role. Featured topics include experimental investigations of the dielectric, spectroscopic, thermodynamic, transport, or relaxation properties of both electrolytes and nonelectrolytes in liquid solutions.
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