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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

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Department of Drug Design, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Villa Clara, C.P. 53100, Cuba
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Vostok Holding Innovation Company, Sadik Azimov 4th Street, 15, Tashkent 700000, Uzbekistan
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INIFTA, Suc.4, C.C. 16, La Plata 1900, Argentina
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Author to whom correspondence should be addressed.
Molecules 2004, 9(12), 1019-1033; https://doi.org/10.3390/91201019
Received: 8 July 2004 / Accepted: 4 August 2004 / Published: 31 December 2004
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. View Full-Text
Keywords: Boiling point – Flexible Molecular Descriptors – Correlation Weighting of Atomic Orbitals. Boiling point – Flexible Molecular Descriptors – Correlation Weighting of Atomic Orbitals.
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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.

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