炔烃的沸点和分子结构图

THE RELATIONSHIP BETWEEN THE BOILING POINTS OF ALKYNES AND THEIR MOLECULAR GRAPH

从分析炔烃的分子结构入手,导出了炔烃的沸点与其分子结构图的关系: lgT=0.16023lg(W+An+2p-(A-2)p′-2p″-1.5m)+2.29306 式中T为炔烃的沸点(K);W为Wiener指数;p=P-P_1,p′=P′-P_1′,p″=P″-P_1″,P_1,P_1′,P_1″为含有活性氢的直链炔烃的极性因子;A=2(C-2),C为主链上的碳原子数;n=n′-1,n′为炔烃三键上的取代基数;m为主链上的ω-CH_3数。

The relationship between the boiling points of alkynes and its molecular graph is discussed, and a expirical formula for calculating the boiling points of alkynes is given: lgT=0.16023 lg(W+An+2p-(A-2)p′-2p″-1.5m)+2.29306 in which T(K) is the boiling points of alkynes, P=P-P_1, P'=P'-P'_1, P'=P'-P'_1, W, P is the Wiener index, A=2 (C-2) , C is the numbers of carbon atoms in the main-chain, and m is numbers of ω-Mc in the main-chain.