一溴代烷的MCI与部分物理性质的定量关系研究

Study on the quantitative relationship betwwen the molecular connectivity indexes and some physical properties of bromoalkanes

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 .

Calculations for molecular connectivity indexes(MCI)and valence molecular connectivity indexes(VMCI) of 24 bromoalkanes have heen performed with the computer according to the theory of Kier and Hall.And 10 significant quantitative structure-property relationships(QSPRs)between the MCI or VMCI and some physical properties such as densities(d),refractive indexes(n D )and boiling points (b.p)of bromoalkanes have been obtained by means of multiple stepwise regression method(p<0.005).These show the MCI or VMCI: 0X, 1X, 1X V and 3X V p  are correlative with d,n D  and b.p significantly.In all of the QSPRs,the correlation coefficients are about 0.965 ～0.999,and the predicted values of d,n D  and b.p are in good agreement with experimental data.The mean deviations of d,n D  and b.p are less than 0.025 kg·dm -3 , 0.004 1 and 3.85 K,respectively.These imply that the quantitative relations obtained in the present paper can not only predict the physical properties,such as d,n D and b.p of alkyl-bromides but also help to understand the nature of the structure-property relationship of titled compounds.