烃类化合物海水溶解性能的QSPR研究

A Quantitative Structure - Property Relationship Study on the Solubilities of Hydrocarbons in Seawater

用分子连接性指数和Am指数对217个烃类化合物的海水溶解性能进行了相关,获得了较满意的结果:(1)logs=-0.8936°X~ v+2.3677~2X^v+1.7271I-0.5819(N=217,R=0.975,Sd=0.2753,F=1392.6)(2)logS=-0.2775Am_1+0.0617Am_2-0.0285Am_3+3.2554I-1.3802(N=217,R=0.945,Sd=0.4100,F=441.73)。

QSPRs have been established using molecular connectivity index and Am indexfor 217 hydrocarbons as follow: (1) logS= -0.8936 0X + 2.3677 2X0+ 1.7271 7-0.5819 (N = 217, R = 0.975, Sd = 0.2753, F = 1392.6) (2) logS =-0.2775Am1+0.0617Am2-0.0285Am3+ 3.25547-1.3802 (N= 217,R= 0.945, Sd = 0.4100, F = 441.73)