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

Medina-Gonzalez, Yaocihuatl and Jarray, Ahmed and Camy, Séverine and Condoret, Jean-Stéphane and Gerbaud, Vincent CO2-Expanded alkyl lactates : A physicochemical and molecular modeling study. (2017) Journal of Solution Chemistry. ISSN 1572-8927

(Document in English)

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Official URL: http://link.springer.com/article/10.1007/s10953-016-0565-8


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

Item Type:Article
Additional Information:Thanks to Springer editor. The definitive version is available at http://link.springer.com. The original PDF of the article can be found at Journal of Solution Chemistry website : http://link.springer.com/article/10.1007/s10953-016-0565-8
HAL Id:hal-03514535
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:02 Feb 2017 09:28

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