应用拓扑方法计算有机化合物烷烃的沸点

Calculation of the boiling points of organic compound alkanes by means of topology

根据分子结构的特点，用距离矩阵和染色矩阵表征分子中原子的特性和连接性，用染色因子标识原子性质的差异，发展了一种直接根据分子结构信息计算有机化合物烷烃沸点的方法．对７５２ 种烷烃（Ｃ１ 到Ｃ１００）的计算结果表明，沸点的预测值十分接近实验值，平均误差为０．４３％ ，计算精度优于文献方法．

Based on the characteristics of molecular structure,the distance matrix and dyeing matrix are used to characterize the connectivity and property of the atoms in the molecules,and a method for calculating the boiling points of organic compound alkanes is developed as T b=1?049.92-941.42?exp(-0.250?7W s)+169.83?th (1.596?6×10 -2 3P s),where W s and 3P s are topological indexes. The calculated results of alkanes show that the predicted values of boiling points agree with the experimental data satisfactorily,the mean relative deviation is 0.43% for 752 alkanes. The method has an advantage over the existing methods. 3P s),whereW sand 3P s are topological indexes. The calculated results of alkanes show that the predicted values of boiling points agree with the experimental data satisfactorily,the mean relative deviation is 0.43% for 752 alkanes. The method has an advantage over the existing methods. P s),whereW sand 3P s are topological indexes. The calculated results of alkanes show that the predicted values of boiling points agree with the experimental data satisfactorily,the mean relative deviation is 0.43% for 752 alkanes. The method has an advantage over the existing methods.