有机化合物沸点估算的复合基团拓扑空间方法-高校化学工程学报.PDF

19 1 No.1 Vol.19 2005 2 Journal of Chemical Engineering of Chinese Universities Feb. 2005 : 1003-9015(2005)01-0005-06 , , (, , 300072) - 1171 - 1.58% , 669 1.29% ; ; ; O621.21 A Composite Group Topologic Space Method for Estimating Boiling Point of Organic Compound WEI Wen-ying, HAN Jin-yu, XU Wen (Key Laboratory for Green Chemical Technology of State Education Ministry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China) Abstract: Based on the traditional group division method, a space design for the molecule of organic compounds was performed, and a composition group topologic space method for estimating boiling point of organic compounds was built by using the group module index to characterize the group position and using the adjacent atom pair group to characterize the specific environment of group in the molecule. With the numerical values of relative group and group-adjacent atom pair parameters presented, the expression for estimating boiling points was proposed. The average percentage deviation of boiling points estimation for 1171 organic compounds is 1.58. An extensive comparison was made between our method, Joback proposed method and the method proposed by our preceding work, and the results show that the new method proposed has wider applicability and higher accuracy. Key words: organic compound; composite group topologic space method; boiling point; estimation of physical property 1