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Estimating the Melting Temperatures of Type V Deep Eutectic Solvents

  • Gabriel Teixeira
    Gabriel Teixeira
    CICECO, Aveiro Institute of Materials, Complexo de Laboratórios Tecnológicos, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
  • Dinis O. Abranches
    Dinis O. Abranches
    CICECO, Aveiro Institute of Materials, Complexo de Laboratórios Tecnológicos, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
  • Olga Ferreira*
    Olga Ferreira
    Centro de Investigação de Montanha (CIMO), Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal
    Laboratório para a Sustentabilidade e Tecnologia em Regiões de Montanha, Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal
    *Email: [email protected]. Phone: +351 273 303 087.
  • , and 
  • João A. P. Coutinho
    João A. P. Coutinho
    CICECO, Aveiro Institute of Materials, Complexo de Laboratórios Tecnológicos, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
Cite this: Ind. Eng. Chem. Res. 2023, 62, 36, 14638–14647
Publication Date (Web):August 29, 2023
https://doi.org/10.1021/acs.iecr.3c01063
Copyright © 2023 American Chemical Society

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    Abstract

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    The recently proposed category of type V deep eutectic solvents (DESs), composed only of non-ionic species, has attracted great interest in the literature. However, despite their importance in solvent design, measuring the solid–liquid equilibrium (SLE) diagrams of all possible type V DES precursor combinations is unfeasible. Therefore, a reliable computational tool must be found to estimate SLE phase diagrams and, thus, the melting points of type V DESs. In this work, a total of 134 different binary eutectic systems (1744 datapoints) were gathered from the literature, and the calculation capabilities and accuracy of three different models─COSMO-RS, UNIFAC of Dortmund, and Group and Group-Interaction Contribution method (GGIC)─were evaluated. UNIFAC and COSMO-RS were, by far, the best performing models, with average absolute deviations (AADs) of, respectively, 6.9 K for 94 systems and 7.4 K for 133 systems. Due to a lack of group interaction parameters, UNIFAC could only describe 94 systems, a severe disadvantage over COSMO-RS. Moreover, despite being able to describe all 134 systems, the GGIC model resulted in an AAD of 37 K. Finally, the effect of using the different parametrizations or multiple conformers in COSMO-RS predictions was also evaluated, and the validity of neglecting heat capacity terms when performing SLE calculations was verified.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.iecr.3c01063.

    • Absolute errors calculation; SLE phase diagrams of selected systems; lists of binary systems and melting properties of the pure compounds studied in this work; and distribution of the absolute errors of the pure compounds calculated by the GGIC model (PDF)

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    Cited By

    This article is cited by 2 publications.

    1. Ahmad Alhadid, Lea Kefalianakis, Alexander Wendler, Sahar Nasrallah, Christian Jandl, Silva M. Kronawitter, Gregor Kieslich, Mirjana Minceva. Thermodynamic Approach for Estimating the Melting Enthalpy of Cocrystals. Crystal Growth & Design 2024, 24 (11) , 4770-4780. https://doi.org/10.1021/acs.cgd.4c00393
    2. Giorgia Mannucci, Gabriel Teixeira, Filipe Hobi Bordon Sosa, Matteo Palluzzi, Matteo Busato, João A. P. Coutinho, Paola D’Angelo. Predicting the Thermal Behavior in the Design of Type V Deep Eutectic Solvents: The Combined Role of Polarity and Steric Asymmetry. ACS Sustainable Chemistry & Engineering 2024, 12 (7) , 2862-2870. https://doi.org/10.1021/acssuschemeng.3c07965