By using the finite element analysis method, the “C—C” single bonds and the “C＝C” double bonds of mono-olefin molecules were regarded as two linear bar elements to construct a stiffness matrix, which, together with a mass matrix, were used to solve the characteristic equation for the mono-olefin molecule. A structure parameter, which we call as the molecular structure nature frequency (MSNF), has been obtained, and used in the quantitative structure-boiling point relationship (QSPR) analysis of 150 mono-olefin molecules. The results show a high correlation between the molecular structure and the property.

Key words: finite element method, linear bar element, mono-olefin molecule, structural intrinsic frequency, quantitative structure-property relationship (QSPR)