Topologic Study on Aliphatic Amines QSPR
Zhou Chang-hu · Journal of Guangxi Normal University · 2013
According to the largest eigenvalue of the distance matrix and adjacency matrix,a topological index W(W= M× ln(λ1× V1)) is set up. Topological index W and the partition coefficient of aliphatic amines compounds octanol/water,molar refractivity and the boiling point has been adopted for nonlinear regression analysis with SPSS15.0,and the nonlinear regression equation was found.Correlation coefficient reached a higher level, which can predict fatty amine molecules octanol/water partition coefficient,molar refraction and boiling point better.Considering more factors that affect the structure of molecular and physical properties,the topological index has low mergers,good selectivity,and can be used as the study on quantitative structure property relationships(QSPR) and many other fields.