Solubility, Model Correlation, and Solvent Effect of 2-Amino-3-methylbenzoic Acid in 12 Pure Solvents,Journal of Chemical & Engineering Data

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Solubility, Model Correlation, and Solvent Effect of 2-Amino-3-methylbenzoic Acid in 12 Pure Solvents
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2019-03-21 , DOI: 10.1021/acs.jced.8b01226
Anfeng Zhu ₁ , Kun Hong ₂ , Fengxia Zhu ₁ , Benlin Dai ₁ , Xu Jiming ₁ , Wei Zhao ₁

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In this experiment, the research of solution process for 2-amino-3-methylbenzoic acid in different solvents is essential for its purification. The solubility values in pure methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, acetone, acetonitrile, 2-butanone, ethyl acetate, 1,4-dioxane, toluene, and cyclohexane were established with the isothermal saturation method at temperatures T = 278.15 to 318.15 K under pressure of 101.2 kPa. The solubility of 2-amino-3-methylbenzoic acid in mole fraction increased with a rise of temperature. Moreover, at a certain temperature, the order of the solubility data from high to low is 1,4-dioxane > acetone > 2-butanone > ethyl acetate > acetonitrile > methanol > ethanol > 1-propanol > 1-butanol > 2-propanol > toluene > cyclohexane. The modified Apelblat equation, λh equation, Wilson model, and NRTL model were used to correlate the experimental data. The values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were not exceeding 4.51 × 10^–4 and 1.87%, respectively. In order to choose the best model for 2-amino-3-methylbenzoic acid, the relative applicability of these models was evaluated by Akaike Information Criterion (AIC). Furthermore, solute–solvent and solvent–solvent interactions have been studied. The mixing properties of 2-amino-3-methylbenzoic acid were computed. From the analysis results, the mixing process of 2-amino-3-methylbenzoic acid was an endothermic, spontaneous, and entropy-driven process. In particular, purification, recrystallization, and formulation development of 2-amino-3-methylbenzoic acid in the industry were effected by its solubility values.

中文翻译：

2-氨基-3-甲基苯甲酸在12种纯溶剂中的溶解度，模型相关性和溶剂作用

在该实验中，对2-氨基-3-甲基苯甲酸在不同溶剂中的溶液化工艺的研究对于其纯化至关重要。采用等温饱和法，在纯甲醇，乙醇，1-丙醇，2-丙醇，1-丁醇，丙酮，乙腈，2-丁酮，乙酸乙酯，1,4-二恶烷，甲苯和环己烷中建立溶解度值。在101.2 kPa压力下，温度T = 278.15至318.15 K. 2-氨基-3-甲基苯甲酸的摩尔溶解度随温度的升高而增加。而且，在一定温度下，溶解度数据从高到低的顺序为1,4-二恶烷>丙酮> 2-丁酮>乙酸乙酯>乙腈>甲醇>乙醇> 1-丙醇> 1-丁醇> 2-丙醇>甲苯>环己烷。使用λh方程，Wilson模型和NRTL模型来关联实验数据。均方根偏差（RMSD）和相对平均偏差（RAD）的值不超过4.51×10 ^–4和1.87％。为了选择2-氨基-3-甲基苯甲酸的最佳模型，这些模型的相对适用性通过Akaike信息准则（AIC）进行了评估。此外，还研究了溶质-溶剂和溶剂-溶剂的相互作用。计算了2-氨基-3-甲基苯甲酸的混合性能。从分析结果来看，2-氨基-3-甲基苯甲酸的混合过程是吸热，自发和熵驱动的过程。特别地，工业上2-氨基-3-甲基苯甲酸的纯化，重结晶和配方开发受到其溶解度值的影响。

更新日期：2019-03-22

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