{"title":"三次状态方程和环理论在模拟庚烷酸乙酯+ 1-烷醇混合物新实验数据中的应用","authors":"Mohammad Almasi, and , Ariel Hernández*, ","doi":"10.1021/acs.jced.5c00363","DOIUrl":null,"url":null,"abstract":"<p >For the first time, new experimental density and viscosity data for 5 binary mixtures at atmospheric pressure (0.1 MPa) and 4 temperatures ranging from 293.15 to 323.15 K are reported in this manuscript. The Peng–Robinson equation of state was extended to mixtures in order to study the modeling capability of the excess molar volume in the mixtures; with this modeling approach and using 1 and 2 adjustable parameters, the highest deviations were obtained for the ethyl heptanoate + 1-heptanol mixture, 13.41% and 12.36%, respectively. Using Redlich–Kister, the highest deviation in modeling the excess molar volume and deviation in viscosity were 6.49% (ethyl heptanoate + 1-heptanol) and 2.53% (ethyl heptanoate + 1-hexanol), respectively. Our results indicate that the attractive forces between ethyl heptanote and 1-alkanol are weak. Finally, it was found that Eyring’s theory is a tool capable of correctly capturing the variation of viscosity with mixture composition and temperature, reaching a low overall deviation of 2.50%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3251–3259"},"PeriodicalIF":2.1000,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Application of a Cubic Equation of State and Eyring Theory in Modeling New Experimental Data of Ethyl Heptanoate + 1-Alkanol Mixtures\",\"authors\":\"Mohammad Almasi, and , Ariel Hernández*, \",\"doi\":\"10.1021/acs.jced.5c00363\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >For the first time, new experimental density and viscosity data for 5 binary mixtures at atmospheric pressure (0.1 MPa) and 4 temperatures ranging from 293.15 to 323.15 K are reported in this manuscript. The Peng–Robinson equation of state was extended to mixtures in order to study the modeling capability of the excess molar volume in the mixtures; with this modeling approach and using 1 and 2 adjustable parameters, the highest deviations were obtained for the ethyl heptanoate + 1-heptanol mixture, 13.41% and 12.36%, respectively. Using Redlich–Kister, the highest deviation in modeling the excess molar volume and deviation in viscosity were 6.49% (ethyl heptanoate + 1-heptanol) and 2.53% (ethyl heptanoate + 1-hexanol), respectively. Our results indicate that the attractive forces between ethyl heptanote and 1-alkanol are weak. Finally, it was found that Eyring’s theory is a tool capable of correctly capturing the variation of viscosity with mixture composition and temperature, reaching a low overall deviation of 2.50%.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 8\",\"pages\":\"3251–3259\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-08-04\",\"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.5c00363\",\"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.5c00363","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}
引用次数: 0
摘要
本文首次报道了5种二元混合物在大气压(0.1 MPa)和293.15 ~ 323.15 K 4种温度下的密度和粘度的新实验数据。将Peng-Robinson状态方程推广到混合物中,研究了混合物中过量摩尔体积的建模能力;采用该建模方法,使用1和2个可调参数,庚酸乙酯+ 1-庚醇混合物的偏差最大,分别为13.41%和12.36%。利用Redlich-Kister模型,模拟过量摩尔体积和粘度的最大偏差分别为6.49%(庚酸乙酯+ 1-庚醇)和2.53%(庚酸乙酯+ 1-己醇)。结果表明,七烷酸乙酯与1-烷醇之间的引力较弱。最后,发现Eyring理论是一种能够正确捕捉粘度随混合物组成和温度变化的工具,总体偏差较低,为2.50%。
Application of a Cubic Equation of State and Eyring Theory in Modeling New Experimental Data of Ethyl Heptanoate + 1-Alkanol Mixtures
For the first time, new experimental density and viscosity data for 5 binary mixtures at atmospheric pressure (0.1 MPa) and 4 temperatures ranging from 293.15 to 323.15 K are reported in this manuscript. The Peng–Robinson equation of state was extended to mixtures in order to study the modeling capability of the excess molar volume in the mixtures; with this modeling approach and using 1 and 2 adjustable parameters, the highest deviations were obtained for the ethyl heptanoate + 1-heptanol mixture, 13.41% and 12.36%, respectively. Using Redlich–Kister, the highest deviation in modeling the excess molar volume and deviation in viscosity were 6.49% (ethyl heptanoate + 1-heptanol) and 2.53% (ethyl heptanoate + 1-hexanol), respectively. Our results indicate that the attractive forces between ethyl heptanote and 1-alkanol are weak. Finally, it was found that Eyring’s theory is a tool capable of correctly capturing the variation of viscosity with mixture composition and temperature, reaching a low overall deviation of 2.50%.
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.