{"title":"丁二酸、富马酸和苯甲酸在乙醇中与戊唑醇形成的体系的共晶相图","authors":"Qiong Wu, Jing Wu and Jian Wang*, ","doi":"10.1021/acs.jced.4c00116","DOIUrl":null,"url":null,"abstract":"<p >The solid–liquid phase equilibriums composed of succinic acid + tebuconazole + ethanol and fumaric acid + tebuconazole + ethanol at 298.15, 313.15, and 323.15 K and benzoic acid + tebuconazole + ethanol at 278.15, 288.15, and 298.15 K under atmospheric pressure were determined using the isothermal saturation method. Nine isothermal phase diagrams for these systems were constructed. The influence of temperature on the crystallization region of a cocrystal was investigated. In addition, interactions between tebuconazole and succinic acid/fumaric acid/benzoic acid were calculated via quantum chemical calculations, together with an independent gradient model based on Hirshfeld partition analysis. The results can be used to explain the cocrystalline behavior of tebuconazole–succinic acid/fumaric acid/benzoic acid cocrystals in ethanol and to make sense of the discovery of tebuconazole cocrystals with organic acids.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cocrystal Phase Diagrams for Systems Formed by Succinic Acid, Fumaric Acid, and Benzoic Acid in Ethanol with Tebuconazole\",\"authors\":\"Qiong Wu, Jing Wu and Jian Wang*, \",\"doi\":\"10.1021/acs.jced.4c00116\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The solid–liquid phase equilibriums composed of succinic acid + tebuconazole + ethanol and fumaric acid + tebuconazole + ethanol at 298.15, 313.15, and 323.15 K and benzoic acid + tebuconazole + ethanol at 278.15, 288.15, and 298.15 K under atmospheric pressure were determined using the isothermal saturation method. Nine isothermal phase diagrams for these systems were constructed. The influence of temperature on the crystallization region of a cocrystal was investigated. In addition, interactions between tebuconazole and succinic acid/fumaric acid/benzoic acid were calculated via quantum chemical calculations, together with an independent gradient model based on Hirshfeld partition analysis. The results can be used to explain the cocrystalline behavior of tebuconazole–succinic acid/fumaric acid/benzoic acid cocrystals in ethanol and to make sense of the discovery of tebuconazole cocrystals with organic acids.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-05-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.4c00116\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.4c00116","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Cocrystal Phase Diagrams for Systems Formed by Succinic Acid, Fumaric Acid, and Benzoic Acid in Ethanol with Tebuconazole
The solid–liquid phase equilibriums composed of succinic acid + tebuconazole + ethanol and fumaric acid + tebuconazole + ethanol at 298.15, 313.15, and 323.15 K and benzoic acid + tebuconazole + ethanol at 278.15, 288.15, and 298.15 K under atmospheric pressure were determined using the isothermal saturation method. Nine isothermal phase diagrams for these systems were constructed. The influence of temperature on the crystallization region of a cocrystal was investigated. In addition, interactions between tebuconazole and succinic acid/fumaric acid/benzoic acid were calculated via quantum chemical calculations, together with an independent gradient model based on Hirshfeld partition analysis. The results can be used to explain the cocrystalline behavior of tebuconazole–succinic acid/fumaric acid/benzoic acid cocrystals in ethanol and to make sense of the discovery of tebuconazole cocrystals with organic acids.
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.
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