Predeiction of ΔH˚f(gas), ΔH˚f(liquid) of Amines Derivatives Using chemometrics (A Quantitative Structure−Property Relationship Study)

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 ΔH˚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 ΔH˚f(gas) of this class of amines.