Description of Molecular Structure and Estimation of Heat of Vaporization and Heat of Atomization for Alkanes

Based on the two basic characteristics,the distance between atoms and the connectivity among atoms,a new molecular distance connectivity vector of alkanes is proposed to describe the molecular structure of compounds.Quantitative structure property relationship on two important thermodynamic properties,heat of atomization and heat of vaporization,of 74 alkanes from two to nine carbon atoms is proposed by multiple linear regression method.The result shows that the new molecular distance connectivity vector has both excellent structural selectivity and property relativity.Besides,it is easy to calculate this new molecular distance conectivity vector.