Method for selection of solvents for promotion of organic reactions

被引:124
作者
Gani, R
Jiménez-González, C
Constable, DJC
机构
[1] Tech Univ Denmark, Dept Chem Engn, CAPEC, DK-2800 Lyngby, Denmark
[2] GlaxoSmithKline, CEHS, Res Triangle Pk, NC 27709 USA
[3] GlaxoSmithKline, CEHS, King Of Prussia, PA 19406 USA
关键词
solvent selection; organic reactions; CAMD; green chemistry; computer modeling and simulation;
D O I
10.1016/j.compchemeng.2005.02.021
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
A method to select appropriate green solvents for the promotion of a class of organic reactions has been developed. The method combines knowledge from industrial practice and physical insights with computer-aided property estimation tools for selection/design of solvents. In particular, it employs estimates of thermodynamic properties to generate a knowledge base of reaction, solvent and environment related properties that directly or indirectly influence the rate and/or conversion of a given reaction. Solvents are selected using a rules-based procedure where the estimated reaction-solvent properties and the solvent-environmental properties guide the decision making process. The current method is applicable only to organic reactions occurring in the liquid phase. Another gas or solid phase, which may or may not be at equilibrium with the reacting liquid phase, may also be present. The objective of this method is to produce, for a given reaction, a short list of chemicals that could be considered as potential solvents, to evaluate their performance in the reacting system, and, based on this, to rank them according to a scoring system. Several examples of application are given to illustrate the main features and steps of the method. (c) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码:1661 / 1676
页数:16
相关论文
共 18 条
[1]  
Anastas P. T., 1998, GREEN CHEM THEORY PR
[2]  
BUXTON A, 1997, COMPUT CHEM ENG, V21, P959
[3]   Metrics to 'green' chemistry - which are the best? [J].
Constable, DJC ;
Curzons, AD ;
Cunningham, VL .
GREEN CHEMISTRY, 2002, 4 (06) :521-527
[4]  
Curzons A.D., 1999, Clean Products and Processes, V1, P82, DOI DOI 10.1007/S100980050014
[5]  
FOLIC M, 2004, P ESCAPE 14, P175
[6]  
GANI R, 2001, ICAS DOCUMENTATIONS
[7]  
HARPER PM, 2000, COMPUT CHEM ENG, V24, P1091
[8]  
Hildebrand J.H., 1936, SOLUBILITY NONELECTR
[9]  
HOSTRAP H, 2002, THESIS TU DENMARK LY
[10]  
JIMENEZGONZALEZ C, 2005, J CLEAN TECHNOL E T, V7, P42