QSPR modeling of thermal energy and entropy of amines using molecular descriptors

In this study, multiple linear regression method that is based on property-structure model has been used topredict of the thermal energy and entropy of the 31 different types of amines. This model is based on topological andgeometrical and quantum descriptors and the important rule of these molecular descriptors are specified for predictingthe studied thermodynamic functions in this class of organic molecules. It is indicated that among studied moleculardescriptors to predict the thermal energy, minimum Z Length, minimum projection area, lumo descriptors have moreimportance than the other descriptors. Also, it is observed that such descriptors as minimum Z Length, Balaban, Hyper-Wiener and volume are the best descriptors for predicting the values of entropy of this class of amines.

Keywords:

Amines , Thermodynamic Function , Molecular Descriptors