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Computer-aided molecular design of alternative solvents based on phase equilibrium synergism in mixtures

Rodríguez-Donis, Ivonne and Thiebaud-Roux, Sophie and Lavoine, Sophie and Gerbaud, Vincent Computer-aided molecular design of alternative solvents based on phase equilibrium synergism in mixtures. (2018) Comptes Rendus Chimie, 21 (6). 606-621. ISSN 1631-0748

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Official URL: https://doi.org/10.1016/j.crci.2018.04.005


A systematic methodology is proposed that finds binary azeotropic mixtures as new alternative solvents for the extraction process of volatile aroma molecules widely used in perfume and cosmetic industries. We investigated the use of the reverse engineering approach with Computer Aided Product Design (CAPD) instead of the traditional ‘trial and error’ approach. First, the design problem is defined from the real functionalities of the classical solvents. They are translated into physicochemical properties and the bound values for each property are defined. The reverse engineering method coupled to CAPD consists in using optimization techniques for building molecular structures that match as best as possible the complete set of target physicochemical properties, thus defining for each candidate a performance index. Property values are evaluated by using group contribution methods of each molecular structure generated by CAPD tool or by using database values. Acknowledging the contradictory relationship between two selected physicochemical properties i.e, low boiling temperature and high flash point which is rarely found in pure components, binary azeotropic mixtures were studied in order to enhance the global performance of solvent candidates. Dimethyl carbonate (DMC) is an existing solvent for the extraction of odorous molecules from plants that exhibits a good ratio between the boiling temperature and the flash point. It is selected as the key component for designing binary azeotropic mixtures. DMC. The global performance of the binary azeotropic mixtures was verified by means of calculations of the vapour-liquid equilibrium and liquid – liquid equilibrium using Modified UNIFAC method as thermodynamic method.

Item Type:Article
HAL Id:hal-01831887
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)
French research institutions > Institut National de la Recherche Agronomique - INRA (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Robertet-Charabot (FRANCE)
Laboratory name:
Deposited On:06 Jul 2018 10:13

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