Predeiction of ∆H0f(gas) ,∆H0f(Liq) of Amines Derivatives Using chemometrics (A Quantitative Structure-Property Relationship Study)

Document Type: Research Paper

Authors

Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

10.22052/ijmc.2018.72357.1264

Abstract

In this study, multiple linear regression method that is based on property-structure model has been used to predict the standard enthalpies of formation for the gas and liquid phases of the 33 different types of amines. It was indicated that among studied topological and geometric descriptors to predict the ∆H˚f(liquid), descriptors as PSA, H, MaxZL and V have more importance than the other descriptors. Also, the results of experiments on studied amines were compared with the results of multiple linear regression calculations and it was observed that such descriptors as MaxZL MaxPA, DE, J and WW are the best descriptors for predicting the values of ∆H˚f(gas) of this class of amines.

Keywords


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