分子拓扑子图编码新方法:估算与预测烷烃物理性质

Novel Method of Coding Molecular Subgraph:To Estimate and Predict Phisical Properties of Alkanes

在一种新的烷烃分子子图编码方法基础上 ,对烷烃的系列 ( 8种 )物理性质进行了拟合和预测 ,取得了满意结果。对摩尔体积MV ,摩尔折射率MR ,沸点BP ,密度D ,折射率R ,临界温度Tc,临界压力Pc 和表面张力ST的拟合方程的回归系数分别为 0 998,0 999,0 997,0 96 1 ,0 958,0 978,0 974。

A novel coding method which based on the basis of molecular subgraph is proposed and used to characterize the molecular structure of alkanes. It showed that there exists very good correlation between the coding and 8 physical properties of alkanes. The correlation coefficients (R) of MLR equation for quantitative structure property relation (QSPR) on molar volume (MV), molar refractive index (MR), boiling points (BP), density (D )), refractive index (R), critical temperature (T C), critical pressure (P C) and surface tension (ST) are respectively 0 998, 0 999, 0 997, 0 961, 0 960, 0 958, 0 978 and 0 974. The responding derivations (SD) are 1 363, 0 098, 4 305, 7 849, 4 076, 18 694, 1 026 and 0 505.