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Equilibrium Solubility of p-Nitroacetanilide in Fifteen Neat Solvents: Determination, Correlation, and Solvent Effect
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2021-12-10 , DOI: 10.1021/acs.jced.1c00717
Chaobin Ren 1, 2 , Yuxin Bao 3 , Yan Wang 1 , Hongkun Zhao 3
Affiliation  

p-Nitroacetanilide solubility in fifteen neat solvents (N,N-dimethylformamide, ethylene glycol, acetonitrile, methanol, ethyl acetate, n-propanol, ethanol, 1,4-dioxane, isopropanol, water, n-butanol, isobutanol, cyclohexane, n-heptanol, and N-methyl pyrrolidone) was reported. Experiments were done using the shake-flask technique under 101.2 kPa at temperatures ranging from 278.15 to 323.15 K. The solubility magnitudes in the selected 15 neat solvents followed a decreasing trend as N-methyl pyrrolidone (N,N-dimethylformamide) > 1,4-dioxane > ethyl acetate > n-heptanol > acetonitrile > n-butanol > n-propanol > ethanol > isopropanol > methanol > isobutanol > ethylene glycol > water > cyclohexane. Polymorphic transformation and solvation did not happen in the 15 solvents in the equilibration process. Mathematical correlations of equilibrium solubility were studied using activity coefficient models (NRTL and Wilson), semi-empirical equations (λh equation and Apelblat equation), and a simple multiple linear regression model. The maximum values of root-mean-square deviation and relative average deviation between the experimental solubility data and back-calculated ones were 59.45 × 10–4 and 3.47%, respectively. The Apelblat model presented a better correlation result than the other models. An inspection of the interactions between the solvent–solvent and solute–solvent molecules was carried out through the linear solvation energy relationships. Moreover, the dissolution thermodynamic properties, reduced excess enthalpy, and infinite dilution activity coefficient were achieved through the Wilson model.

中文翻译:

对硝基乙酰苯胺在十五种纯溶剂中的平衡溶解度:测定、相关性和溶剂效应

硝基乙酰苯胺在十五种纯溶剂中的溶解度(NN-二甲基甲酰胺、乙二醇、乙腈、甲醇、乙酸乙酯、正丙醇、乙醇、1,4-二恶烷、异丙醇、水、丁醇、异丁醇、环己烷、-庚醇和N-甲基吡咯烷酮)被报道。使用摇瓶技术在 101.2 kPa 下、温度范围为 278.15 至 323.15 K 下进行了实验。随着N-甲基吡咯烷酮 ( N , N-二甲基甲酰胺) > 1,4 ,在所选 15 种纯溶剂中的溶解度大小呈下降趋势-二恶烷 > 乙酸乙酯 > n-庚醇 > 乙腈 >丁醇 >正丙醇> 乙醇 > 异丙醇 > 甲醇 > 异丁醇 > 乙二醇 > 水 > 环己烷。平衡过程中15种溶剂均未发生多晶型转化和溶剂化。使用活度系数模型(NRTL 和 Wilson)、半经验方程(λ h方程和 Apelblat 方程)和简单的多元线性回归模型研究了平衡溶解度的数学相关性。实验溶解度数据与反算数据的均方根偏差和相对平均偏差的最大值为 59.45 × 10 –4和 3.47%,分别。Apelblat 模型呈现出比其他模型更好的相关结果。通过线性溶剂化能量关系对溶剂 - 溶剂和溶质 - 溶剂分子之间的相互作用进行检查。此外,通过威尔逊模型实现了溶解热力学性质、降低的过量焓和无限稀释活度系数。
更新日期:2022-01-13
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