多晶孕烯醇酮（形式Ⅰ）在13种纯溶剂中的固液平衡行为及表观热力学分析

IF 3.1 2区化学 Q2 CHEMISTRY, ANALYTICAL

Thermochimica Acta Pub Date : 2025-03-08 DOI:10.1016/j.tca.2025.179979

Jixiu Deng , Pengshuai Zhang , Han Sun, Rongrong Wang, Binbin Wu, Yuemei Li, Beibei Feng, Haowei Sun, Shuoye Yang

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引用次数: 0

摘要

采用激光动力学方法研究了孕烯醇酮（Form I）在283.15 K ~ 323.15 K范围内，在正丙醇、N-甲基-2-吡啶酮（NMP）、乙酸乙酯、2-甲氧基乙醇、甲酸乙酯、正丁醇、2-丁氧基乙醇、N， N-二甲基甲酰胺（DMF）、2-丙氧基乙醇、I -丙醇、乙醇、2-乙氧基乙醇和甲醇中的溶解度和溶解热力学。采用Jouyban、Apelblat、NRTL、van't Hoff、UNIQUAC 5种热力学模型成功拟合孕烯醇酮（Form I）的实验溶解度，其中van't Hoff方程预测效果最佳，其相对平均偏差最小（RAD）为1.00 × 10-2，均方根偏差RMSD为6.58 × 10-5。采用Hansen溶解度参数（HSPs）评价孕烯醇酮（Form I）的溶出行为，包括溶出顺序，并对表观热力学进行了评价，结果表明，熵是孕烯醇酮（Form I）溶出过程的主要驱动力。

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Insight into the solid-liquid equilibrium behavior and apparent thermodynamic analysis of polymorphic pregnenolone (Form Ⅰ) in thirteen neat solvents

This study aimed to investigate the solubility and dissolution thermodynamics of pregnenolone (Form I) in n-propanol, N-Methyl-2-pyrrolidone (NMP), ethyl acetate, 2-methoxyethanol, ethyl formate, n-butanol, 2-butoxyethanol, N, N-Dimethylformamide (DMF), 2-propoxyethanol, i-propanol, ethanol, 2-ethoxyethanol and methanol from 283.15 K to 323.15 K by a laser dynamic method. The experimental solubility of pregnenolone (Form I) was successfully fitted using five thermodynamic models (Jouyban, Apelblat, NRTL, van't Hoff, UNIQUAC), and the van't Hoff equation provided the best prediction effect with a minimum average RAD (relative average deviation) of 1.00 × 10^–2 and RMSD (root mean square deviation) of 6.58 × 10^–5. Hansen solubility parameter (HSPs) was used to evaluate the dissolution behavior including the solubility order of pregnenolone (Form I). The apparent thermodynamics were evaluated, and results showed that entropy was the main driving force during the dissolution process of pregnenolone (Form I).

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来源期刊

Thermochimica Acta 化学-分析化学

CiteScore

6.50

自引率

8.60%

发文量

210

审稿时长

40 days

期刊介绍： Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application. The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta. The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas: - New and improved instrumentation and methods - Thermal properties and behavior of materials - Kinetics of thermally stimulated processes