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(2017) Journal of Solution Chemistry, pp. 1-22. Article in Press.

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

Medina-Gonzalez, Y., Jarray, A., Camy, S., Condoret, J.-S., Gerbaud, V.

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. © 2017 Springer Science+Business Media New York