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

Yaocihuatl Medina-Gonzalez*, Ahmed Jarray, Séverine Camy, Jean Stéphane Condoret, Vincent Gerbaud

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)

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 - 1 Feb 2017
Externally publishedYes

Keywords

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

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