CO2-Expanded Alkyl Lactates: A Physicochemical and Molecular Modeling Study

Yaocihuatl Medina-Gonzalez (Corresponding Author), Ahmed Jarray, Severine Camy, Jean-Stephane Condoret, Vincent Gerbaud

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    Abstract

    With the perspective of finding alternative benign media for various applications, this paper presents a study of the physicochemical behavior of some members of the alkyl lactate family when expanded by CO2. Experimental and molecular modeling techniques have been used to determine and/or predict relevant physicochemical properties of these systems such as swelling, Kamlet–Taft parameters {polarity/polarizability (π*) and proticity or hydrogen-bond donator ability (α), dielectric constants and solubility parameters}. To complete the study of these properties, sigma profiles of the three lactates molecules have been obtained by performing quantum mechanical and phase equilibria calculations of CO2/alkyl lactate systems by using the Peng–Robinson equation of state.
    Original languageEnglish
    Pages (from-to)259-280
    Number of pages22
    JournalJournal of Solution Chemistry
    Volume46
    Issue number2
    DOIs
    Publication statusPublished - Feb 2017

    Keywords

    • CO2 expanded liquids
    • Alkyl lactates
    • Green solvents
    • Green solvent engineering

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