Molecules 2004, 9(12), 1019-1033; doi:10.3390/91201019
Article

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

Maykel Pérez González 1 , Andrey A. Toropov 2 , Pablo R. Duchowicz 3  and Eduardo A. Castro 3,* email
1 Department of Drug Design, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Villa Clara, C.P. 53100, Cuba 2 Vostok Holding Innovation Company, Sadik Azimov 4th Street, 15, Tashkent 700000, Uzbekistan 3 INIFTA, Suc.4, C.C. 16, La Plata 1900, Argentina
* Author to whom correspondence should be addressed.
Received: 8 July 2004 / Accepted: 4 August 2004 / Published: 31 December 2004
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Abstract: 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.
Keywords: Boiling point – Flexible Molecular Descriptors – Correlation Weighting of Atomic Orbitals.

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MDPI and ACS Style

González, M.P.; Toropov, A.A.; Duchowicz, P.R.; Castro, E.A. 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 2004, 9, 1019-1033.

AMA Style

González MP, Toropov AA, Duchowicz PR, Castro EA. 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. 2004; 9(12):1019-1033.

Chicago/Turabian Style

González, Maykel P.; Toropov, Andrey A.; Duchowicz, Pablo R.; Castro, Eduardo A. 2004. "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 9, no. 12: 1019-1033.

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