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Geometric Structures of Associating Component Optimized toward Correlation and Prediction of Isobaric Vapor–Liquid Equilibria for Binary and Ternary Mixtures of Ethanal, Ethanol, and Ethanoic Acid

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Department of Chemistry and Materials Engineering, Hefei University, Hefei 230022, Anhui, China
Sino-German Research Center for Process Engineering and Energy Technology, Hefei 230022, Anhui, China
§ Department of Engineering, Jade University of Applied Sciences, D-26389, Wilhelmshaven, Germany
*E-mail: [email protected]. Fax: +86-551-2158437.
Cite this: J. Chem. Eng. Data 2013, 58, 1, 7–17
Publication Date (Web):December 10, 2012
https://doi.org/10.1021/je300810p
Copyright © 2012 American Chemical Society

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    Abstract

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    It has relatively been difficult to accurately correlate and predict vapor–liquid equilibrium (VLE) data for the strongly associating system containing the carboxyl acid due to its monomer undergoing partial dimerization and even higher polymerization in the vapor and liquid phases. Herein, this paper reports that the formation state for the associating component mainly has been the existence of dimer in the vapor and liquid phases through the geometric structures of ethanoic acid investigated theoretically with density functional theory (DFT), and the VLE data for the associating ternary system ethanal + ethanol + ethanoic acid and the three constituent binary systems were measured using a recirculating still at 101.325 kPa. Marek’s chemical theory was considered due to the associating species as the dimer existence in the both phases. The three experimental binary data sets were independently correlated using nonrandom two-liquid (NRTL), Wilson, and universal quasichemical activity coefficient (UNIQUAC) model, respectively, and the binary parameters were applied to predict the VLE data for ternary system without any additional adjustment. By comparison with the measured values, the ternary equilibrium values predicted agreed well with the measured values in this way. The thermodynamic consistency of the experimental VLE data was checked out by means of the Wisniak’s LW test for the binary systems and the Wisniak–Tamir’s modification of McDermott–Ellis test for the ternary system, respectively.

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    Cited By

    This article is cited by 10 publications.

    1. Guancheng Ren, Yulu Wang, Liyun Xiang, Zheng Wang, Yuru Zhang, Hui Zhang, Daming Gao. Measurement and Correlation of Isobaric VLE Data for 1-Propanol + Water + 1-Butyl/Decyl-3-methylimidazole Bromide/Nitrate ILs at 101.33 kPa. Journal of Chemical & Engineering Data 2024, Article ASAP.
    2. Jing Wang, Yuan Cheng, Young Min Kwon, Hui Zhang, Xiaochen Wang, Anqiu Liu, Lingyun Zhang, Daming Gao, Chan Kyung Kim. Theoretically and Experimentally Exploring the Isobaric Vapor–Liquid Associating Behavior for Binary and Ternary Mixtures Containing Methanol, Water, and Ethanoic Acid. Journal of Chemical & Engineering Data 2023, 68 (10) , 2610-2628. https://doi.org/10.1021/acs.jced.3c00334
    3. Lidong Zhang, Hui Zhang, Young Min Kwon, Nasir Shahzad, Hong Chen, Xiaochen Wang, Anqiu Liu, Lingyun Zhang, Dechun Zhu, Xiaoxiao Xia, Daming Gao, Chan Kyung Kim. Combined Experimental and Theoretical Studies on the Prediction of the Isobaric Vapor–Liquid Association Phenomena for Binary and Ternary Mixtures of Water, Ethanoic Acid, and Propanoic Acid. Industrial & Engineering Chemistry Research 2020, 59 (29) , 13290-13304. https://doi.org/10.1021/acs.iecr.0c01963
    4. Qianyun Chen, Lidong Zhang, Hui Zhang, Xiaochen Wang, Anqiu Liu, Hong Chen, Lingyun Zhang, Dechun Zhu, Daming Gao. Measurements and Correlation of Isobaric Vapor–Liquid Equilibrium Data for Binary Mixtures of Furan, Oxolane, and Furan-2-Carbaldehyde and Application of the Binary Model Parameters for Further Prediction of the Ternary System. Journal of Chemical & Engineering Data 2020, 65 (5) , 2583-2596. https://doi.org/10.1021/acs.jced.9b01210
    5. Cristian Puentes, Xavier Joulia, Violaine Athès, Martine Esteban-Decloux. Review and Thermodynamic Modeling with NRTL Model of Vapor–Liquid Equilibria (VLE) of Aroma Compounds Highly Diluted in Ethanol–Water Mixtures at 101.3 kPa. Industrial & Engineering Chemistry Research 2018, 57 (10) , 3443-3470. https://doi.org/10.1021/acs.iecr.7b03857
    6. Minhua Zhang, Lihang Chen, Huaming Yang, and Jing Ma . Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System. Industrial & Engineering Chemistry Research 2018, 57 (6) , 2353-2364. https://doi.org/10.1021/acs.iecr.7b04688
    7. Huanhuan Sun, Cheng Liu, Zhongfeng Geng, Yang Lu, and Yixuan Chen . Isobaric Vapor–Liquid Equilibrium for Three Binary Systems of Acetaldehyde + Ethanol, Ethyl Acetate, 1-Butanol at 101.3 kPa. Journal of Chemical & Engineering Data 2017, 62 (7) , 2136-2142. https://doi.org/10.1021/acs.jced.7b00231
    8. Badra Mahida, Malika Medjahdi, Ikram Khelifa, Samiha Mazouzi, Houaria Maghdouri. Separation of acetic acid and ethanol from wastewater by distillation process with addition of side draw stream. Chemical Papers 2023, 77 (2) , 837-846. https://doi.org/10.1007/s11696-022-02516-2
    9. Christian Wohlfarth. Refractive index of acetaldehyde. 2017, 84-84. https://doi.org/10.1007/978-3-662-49236-9_79
    10. Christian Wohlfarth. Refractive index of acetic acid. 2017, 85-85. https://doi.org/10.1007/978-3-662-49236-9_80

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