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Solubility Behavior and Polymorphism of N-Acetyl-dl-methionine in 16 Individual Solvents from 283.15 to 323.15 K
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2021-04-12 , DOI: 10.1021/acs.jced.1c00064
Haishuang Huang , Jingxuan Qiu , Hui He , Ying Guo , Haoyou Liu , Shen Hu , Jiaming Han , Yue Zhao , Peng Wang

The mole fraction solubility data of N-acetyl-dl-methionine in 16 pure solvents at T = 283.15–323.15 K were measured using the static gravimetric method under a pressure of 98.8 kPa. The polymorphism of N-acetyl-dl-methionine was studied by X-ray powder diffraction analysis, and the results show that there may exist two polymorphs in the studied solid–liquid equilibrium systems. The solubility increased with increasing temperature, and the largest solubility value was obtained in methanol, followed by ethanol > n-propanol > isopropanol > n-butanol > sec-butanol > isobutanol > n-pentanol > acetone > 2-butanone > water > methyl acetate > ethyl acetate > dichloromethane (except for 1,4-dioxane and acetonitrile, which intersect with other solvents). The above solubility behavior is affected by the mutual constraints of polarity, hydrogen bonding, cohesive energy density, viscosity, and molecular structure. In addition, the KAT-LSER model was applied to analyze solute–solvent and solvent–solvent intermolecular interactions. To mathematically represent the measured solubility data, the modified Apelblat model and Yaws model were employed. The average relative deviation (ARD), root-mean-square deviation (RMSD), Akaike information criterion (AIC), and Akaike values of each model were calculated to evaluate the fitting outcomes.

中文翻译:

N-乙酰基-dl-蛋氨酸在283.15至323.15 K的16种单独溶剂中的溶解行为和多态性

的摩尔分数溶解度数据ñ -乙酰基- DL在16种纯溶剂-甲硫氨酸Ť使用98.8千帕的压力下的静态重量分析法进行测定= 283.15-323.15ķ。多态性Ñ乙酰基DL是由X射线粉末衍射分析法研究-甲硫氨酸,其结果表明,可能存在两种多晶型在所研究的固-液平衡系统。溶解度随温度升高而增加,在甲醇中的溶解度最大,其次为乙醇>正丙醇>异丙醇>丁醇>丁醇>异丁醇> n-戊醇>丙酮> 2-丁酮>水>乙酸甲酯>乙酸乙酯>二氯甲烷(与其他溶剂相交的1,4-二恶烷和乙腈除外)。上述溶解性行为受到极性,氢键,内聚能密度,粘度和分子结构的相互制约的影响。此外,KAT-LSER模型用于分析溶质-溶剂和溶剂-溶剂的分子间相互作用。为了数学上表示测得的溶解度数据,使用了改进的Apelblat模型和Yaws模型。计算每个模型的平均相对偏差(ARD),均方根偏差(RMSD),Akaike信息标准(AIC)和Akaike值,以评估拟合结果。
更新日期:2021-05-13
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