CO2-Expanded alkyl lactates : A physicochemical and molecular modeling study

Yaocihuatl Medina-Gonzalez (1) , Ahmed Jarray (1) , Séverine Camy (1) , Jean-Stéphane Condoret (1) , Vincent Gerbaud (1)

1 LGC - Laboratoire de Génie Chimique

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 (p*) and proticity or hydrogen-bond donator ability (a), 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

Mots clés: CO2 expanded liquids; Alkyl lactates; Green solvents; Green solvent engineering

Domaines: Génie chimique; Génie des procédés

Yaocihuatl Medina-Gonzalez, Ahmed Jarray, Séverine Camy, Jean-Stéphane Condoret, Vincent Gerbaud. CO2-Expanded alkyl lactates : A physicochemical and molecular modeling study. Journal of Solution Chemistry, 2017, pp.0. ⟨10.1007/s10953-016-0565-8⟩. ⟨hal-03514535⟩