A New Method for Predicting the Densities of Alkanes from the Information of Molecular Structure——Group Bond Contribution Method
Ke Wang · Chinese Journal of Organic Chemistry · 1999
Based on the characteristics of molecular structure, dyeing matrixes and adjacent matrixes are used to characterize molecular structure, and a new method, the group bond contribution method, is proposed to predict the densities of alkanes from the information of molecular structure. The calculated results show that the predicted values of densities are in good agreement with the experimental data, the mean deviation is 0.245% for 658 kinds of alkanes.The new method has an advantage over the group contribution method and chemical bond contribution method, which are widely used at present.