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2,3-Dichloropyridine solubility in 14 pure solvents: Determination, correlation, Hansen solubility parameter, solvent effect and thermodynamic analysis
The Journal of Chemical Thermodynamics ( IF 2.2 ) Pub Date : 2023-12-16 , DOI: 10.1016/j.jct.2023.107229
Fanfan Li , Yulu Chen , Yanxun Li , Yameng Wan , Xiaoqiang Gao , Jian Xiao , Shuxiu Ma , Yi Yu

The solid–liquid equilibrium data of 2,3-dichloropyridine(23DCP) in 14 pure solvents were measured making use of the laser dynamic monitoring at 278.15/283.15/288.15 K − 313.15 K with 0.1 MPa. The findings of this study showed that the solubility increase of 23DCP in 14 pure solvents had a positive relation with temperature, and the solubility order was 1,4-dioxane > dichloromethane > n-butyl acetate > ethyl acetate > methyl acetate > acetonitrile > n-butanol > isobutyl alcohol > n-propanol > isopropanol > ethanol > cyclohexane > methanol > n-hexane. The solubility data of 23DCP was operated by seven models (Van't Hoff, modified Apelblat, λh, Yaws, NRTL, NRTL-SAC, Wilson) to correlate. And the average ARD values were 1.684 %,1.058 %, 1.031 %, 0.905 %, 0.937 %, 1.012 %, 2.062 % and the average 103RMSD values were 1.978, 1.396, 1.542, 1.221, 1.758, 1.658 and 1.883, respectively. In addition, Hansen solubility parameters were well evaluated to appraise the miscibility of 23DCP in 14 pure solvents. And the interactions between molecules were studied by means of molecular electrostatic potential surface, Hirshfeld surface analysis and density functional theory calculation. Finally, according to Van't Hoff equation, ΔsolG°, ΔsolH° and ΔsolS° of 23DCP in 14 pure solvents were got. ΔsolH° and ΔsolS° were bigger than zero, representing that this was a dissolution process of endothermic and entropy increase.



中文翻译:

2,3-二氯吡啶在14种纯溶剂中的溶解度:测定、相关性、汉森溶解度参数、溶剂效应和热力学分析

利用激光动态监测,在278.15/283.15/288.15 K − 313.15 K、0.1 MPa条件下测量了2,3-二氯吡啶(23DCP)在14种纯溶剂中的固液平衡数据。本研究结果表明,23DCP在14种纯溶剂中的溶解度增加与温度呈正相关,溶解度顺序为1,4-二恶烷>1。二氯甲烷乙酸正丁酯>乙酸乙酯>乙酸甲酯>乙腈>正丁醇>异丁醇>正丙醇>异丙醇>乙醇>环己烷>甲醇>正己烷。 23DCP的溶解度数据通过七个模型(Van't Hoff、改良的Apelblat、λh、Yaws、NRTL、NRTL-SAC、Wilson)进行关联。平均 ARD 值为 1.684 %、1.058 %、1.031 %、0.905 %、0.937 %、1.012 %、2.062 %,平均值为 103RMSD值分别为 1.978、1.396、1.542、1.221、1.758、1.658 和 1.883。此外,还很好地评估了汉森溶解度参数,以评价 23DCP 在 14 种纯溶剂中的混溶性。并通过分子静电势面、赫什菲尔德面分析和密度泛函理论计算研究了分子间的相互作用。最后根据范特霍夫方程,ΔsolG°, Δ< a i=6>solH° 和 ΔsolS°大于零,表明这是一个吸热和熵增的溶解过程。Ssol° 和 ΔHsol° 得到 23DCP 在 14 种纯溶剂中的溶液。 Δ

更新日期:2023-12-19
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