QSPR modeling of thermal energy and entropy of amines using molecular descriptors
کد مقاله : 1195-PHYSCHEM20
میلاد طلایی1، عصمت محمدی نسب *2
2عضو هیئت علمی واحد اراک
چکیده مقاله:
In this study, multiple linear regression method that is based on property-structure model has been used to predict of the thermal energy and entropy of the 31 different types of amines. This model is based on topological and geometrical and quantum descriptors and the important rule of these molecular descriptors are specified for predicting the studied thermodynamic functions in this class of organic molecules. It is indicated that among studied molecular descriptors to predict the thermal energy, minimum Z Length, minimum projection area, lumo descriptors have more importance 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.
کلیدواژه ها:
“Amines”, “Thermodynamic Function”, “Molecular Descriptors”.
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