{"title":"苯甲酸/4-氨基苯甲酸 + 异烟肼 + 乙醇/乙腈在不同温度下的三元共晶相图","authors":"Feng-Kai Liu, and , Hong-Kun Zhao*, ","doi":"10.1021/acs.jced.4c00150","DOIUrl":null,"url":null,"abstract":"<p >At 298.15, 308.15, and 318.15 K, mutual solubility was experimentally measured under about 0.1 MPa for four systems: benzoic acid + isoniazid + ethanol, 4-aminobenzoic acid + isoniazid + ethanol, benzoic acid + isoniazid + acetonitrile, and 4-aminobenzoic acid + isoniazid + acetonitrile. The measured mutual solubility of these systems was used to generate isothermal cocrystal phase diagrams. An approach of Schreinemaker’s wet residue together with XRD scans was utilized to ratify the solids appeared in these systems, which pertained to isoniazid, 4-aminobenzoic acid, and 2:1 4-aminobenzoic acid-isoniazid cocrystal (mole ratio) for 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems and isoniazid, benzoic acid, and 1:1 benzoic acid-isoniazid cocrystal (mole ratio) for benzoic acid + isoniazid + ethanol/acetonitrile systems. There were three cosaturated curves, five crystalline regions, and two cosaturated points in the ternary benzoic acid + isoniazid + ethanol/acetonitrile and 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems, respectively. Additionally, using molecular simulation, the hydrogen bond and interaction energy between isoniazid and benzoic acid/4-aminobenzoic acid were discussed.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ternary Co-Crystal Phase Diagrams of Benzoic/4-Aminobenzoic Acid + Isoniazid + Ethanol/Acetonitrile at Several Temperatures\",\"authors\":\"Feng-Kai Liu, and , Hong-Kun Zhao*, \",\"doi\":\"10.1021/acs.jced.4c00150\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >At 298.15, 308.15, and 318.15 K, mutual solubility was experimentally measured under about 0.1 MPa for four systems: benzoic acid + isoniazid + ethanol, 4-aminobenzoic acid + isoniazid + ethanol, benzoic acid + isoniazid + acetonitrile, and 4-aminobenzoic acid + isoniazid + acetonitrile. The measured mutual solubility of these systems was used to generate isothermal cocrystal phase diagrams. An approach of Schreinemaker’s wet residue together with XRD scans was utilized to ratify the solids appeared in these systems, which pertained to isoniazid, 4-aminobenzoic acid, and 2:1 4-aminobenzoic acid-isoniazid cocrystal (mole ratio) for 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems and isoniazid, benzoic acid, and 1:1 benzoic acid-isoniazid cocrystal (mole ratio) for benzoic acid + isoniazid + ethanol/acetonitrile systems. There were three cosaturated curves, five crystalline regions, and two cosaturated points in the ternary benzoic acid + isoniazid + ethanol/acetonitrile and 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems, respectively. Additionally, using molecular simulation, the hydrogen bond and interaction energy between isoniazid and benzoic acid/4-aminobenzoic acid were discussed.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-05-17\",\"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.4c00150\",\"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.4c00150","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}
Ternary Co-Crystal Phase Diagrams of Benzoic/4-Aminobenzoic Acid + Isoniazid + Ethanol/Acetonitrile at Several Temperatures
At 298.15, 308.15, and 318.15 K, mutual solubility was experimentally measured under about 0.1 MPa for four systems: benzoic acid + isoniazid + ethanol, 4-aminobenzoic acid + isoniazid + ethanol, benzoic acid + isoniazid + acetonitrile, and 4-aminobenzoic acid + isoniazid + acetonitrile. The measured mutual solubility of these systems was used to generate isothermal cocrystal phase diagrams. An approach of Schreinemaker’s wet residue together with XRD scans was utilized to ratify the solids appeared in these systems, which pertained to isoniazid, 4-aminobenzoic acid, and 2:1 4-aminobenzoic acid-isoniazid cocrystal (mole ratio) for 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems and isoniazid, benzoic acid, and 1:1 benzoic acid-isoniazid cocrystal (mole ratio) for benzoic acid + isoniazid + ethanol/acetonitrile systems. There were three cosaturated curves, five crystalline regions, and two cosaturated points in the ternary benzoic acid + isoniazid + ethanol/acetonitrile and 4-aminobenzoic acid + isoniazid + ethanol/acetonitrile systems, respectively. Additionally, using molecular simulation, the hydrogen bond and interaction energy between isoniazid and benzoic acid/4-aminobenzoic acid were discussed.
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.