He Ma, Houchun Yan*, Menghao Du, Yingmin Yu and Qingsong Li*,
{"title":"303.2 K下2-羟基异丁酸甲酯、水和不同萃取剂的液-液平衡测量和模拟","authors":"He Ma, Houchun Yan*, Menghao Du, Yingmin Yu and Qingsong Li*, ","doi":"10.1021/acs.jced.5c00317","DOIUrl":null,"url":null,"abstract":"<p >To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3805–3815"},"PeriodicalIF":2.1000,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2-Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K\",\"authors\":\"He Ma, Houchun Yan*, Menghao Du, Yingmin Yu and Qingsong Li*, \",\"doi\":\"10.1021/acs.jced.5c00317\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 9\",\"pages\":\"3805–3815\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-08-25\",\"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.5c00317\",\"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.5c00317","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}
Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2-Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K
To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.
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.