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Int. J. Mol. Sci. 2001, 2(2), 121-132; doi:10.3390/i2020121
Article

Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements

1, 1,*  and 1
1 CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de la Plata, C.C. 962, La Plata 1900, Argentina 2 Andrey A. Toropov, Vostok Innovation Company, S. Azimstreet 4, 100047 Tashkent, Uzbekistan
* Author to whom correspondence should be addressed.
Received: 9 April 2001 / Accepted: 15 June 2001 / Published: 28 June 2001
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Abstract

The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descriptors defined from the distance and detour matrices within the realm of the QSAR/QSPR theory. Linear and non-linear polynomials fittings are made and results show the need to resort to higher-order regression equations in order to get better concordances between theoretical results and experimental available data. Besides, topological indices computed from maximum order distances seems to yield rather satisfactory predictions of heats of formation for hydrocarbons.
Keywords: QSPR theory; Detour matrix; Enthalpy of formation; Hydrocarbons; Topological indices QSPR theory; Detour matrix; Enthalpy of formation; Hydrocarbons; Topological indices
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Mercader, A.; Castro, E.A.; Toropov, A.A. Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements. Int. J. Mol. Sci. 2001, 2, 121-132.

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