摘要
根据分子结构的特点，用拓扑方法探讨了直链烷烃的沸点与分子结构之间的定量关系，提出能够精确计算直链境烃沸点的公式Tb＝1053．34-943．14exp（-0．2184WK2／3）－36.33th（0．01932P3）。对甲烷到一百烷（C1～C100）的计算结果表明，沸点的计算值都很接近实验值，平均误差仅0．075％，计算精度显著优于文献方法，
Based on the characteristics of molecular structure, the distance matrix and dyeing matrix are used to characterize the connectivity and proterty of the group in the molecules, and a method for calculating the boiling points of normal alkanes is developed. The calculated results show that the predicted values of boiling points agree with the experimental data satisfactorily, the mean relative deviation is only 0.075% for 100 normal alkanes. The method has an advantage over the existing methods.
关键词
正烷烃
沸点
结构性能关系
直链烷烃
分子结构
structure-property relationship
normal alkane
boiling point
topological index
calculating method
