Qi Zhao, Yongpeng Mou, Shichao Du, Ran He, Miaoxin Wang and Fumin Xue*,
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引用次数: 0
摘要
在278.15 ~ 303.15 K和278.15 ~ 313.15 K的温度范围内,用重量法测定了Metamifop Form A在9种纯溶剂(含2种反溶剂)和3种二元混合溶剂中的溶解度。实验测量的溶解度数据与数据相关模型(包括λh模型、修正Apelblat模型、Yaws模型和Apelblat - jouyban - acree模型)之间建立了良好的相关性。采用KAT-LSER模型对Metamifop Form A在室温纯溶剂中的实验数据进行拟合,分析溶剂效应。最后,利用Hirshfeld表面分析(HS)和分子静电势面(MEPS)对Metamifop Form A的分子间相互作用和电荷分布进行了可视化分析。
Equilibrium Solubility, Thermodynamic Correlation, and Solvent Effects of Metamifop Form A in Pure Solvents and Binary Mixture Solvents
The solubility of Metamifop Form A was determined gravimetrically in nine pure solvents (including two antisolvents) and three binary mixture solvents in the temperature ranges of 278.15–303.15 and 278.15–313.15 K, respectively. A good correlation was established between the experimentally measured solubility data and data correlation models (including the λh model, modified Apelblat model, Yaws model, and Apelblat–Jouyban–Acree model). The KAT-LSER model was used to fit the experimental data of Metamifop Form A in pure solvents at room temperature to analyze the solvent effect. Finally, Hirshfeld surface analysis (HS) and molecular electrostatic potential surfaces (MEPS) were employed to visualize intermolecular interactions and the charge distribution of Metamifop Form A.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.