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用自编程序计算了 2 4种一溴代烷的 1～ 4阶共 2 0种分子连接性指数 (MCI)及价分子连接性指数(VMCI) ,用逐步回归法将其与标题化合物的密度、折光率和沸点等物理性质进行相关分析 ,得到了 1 0个有显著意义的定量结构 -性能关系式 (QSPR) ,各方程的预报值与实验值符合得较好 ,表明这些关系式不仅从分子水平上较好地描述了标题化合物的定量构效关系 ,而且对该类化合物中未知物的上述物理化学性质的预报有实际意义 .
A total of 20 kinds of molecular connectivity index (MCI) and valence molecular connectivity index (VMCI) of 1-4 kinds of alkyl bromides of 2-4 kinds were calculated by self-programmed program. The stepwise regression method was used to compare with the density of the title compound , Refractive index and boiling point and other physical properties of the correlation analysis obtained 10 significant quantitative structure - performance relationship (QSPR), the equation of the forecast value and the experimental values in good agreement, indicating that these relations not only from The quantitative structure-activity relationship of the title compounds is well described at the molecular level, and it is of practical significance to predict the above physicochemical properties of unknown compounds in these compounds.