Solvents in organic synthesis:: Replacement and multi-step reaction systems

The solvent selection methodology developed earlier by Gani et a]. [Gani, R., Jimenez-Gonzalez, C., & Constable, D. J. C. (2005). Method for selection of solvents for promotion of organic reactions. Computers and Chemical Engineering, 29, 1661-1676] has been extended to handle multi-step reaction systems as well as solvent substitution tor specific reaction steps for existing processing systems. The problems were formulated based on the methodology guidelines, and solved using WAS software tool [ICAS Documentation. (2003). Internal report. CAPEC, Department of Chemical Engineering. Technical University of Denmark]. Highly promising results were obtained, either in accordance with results previously published in the literature, or with industrial process data. This shows that the methodology has potential for application to complex reaction schemes as well as on the problems of solvent replacement. (c) 2008 Elsevier Ltd. All rights reserved.