QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals

Molecules

Maykel Pérez González¹  Andrey A. Toropov¹  Pablo R. Duchowicz¹ 

[1] ¹Department of Drug Design, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Villa Clara, C.P. 53100, Cuba ²Vostok Holding Innovation Company, Sadik Azimov 4th Street, 15, Tashkent 700000, Uzbekistan ³INIFTA, Suc.4, C.C. 16, La Plata 1900, Argentina

关键词: Boiling point – Flexible Molecular Descriptors – Correlation Weighting of Atomic Orbitals.;   

DOI  :  10.3390/91201019

来源: mdpi

【 摘 要 】

We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.