Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements

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Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements

Mercader, Andrew Gustavo et al · SEDICI UNLP · 2001

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Mercader, Andrew Gustavo et al

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SEDICI UNLP

Anno

2001

Lingua

Inglés

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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. Facultad de Ciencias Exactas

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APA 7

Mercader, A. G. E. A. (2001). Maximum topological distances based indices as molecular descriptors for QSPR 4: Modeling the enthalpy of formation of hydrocarbons from elements. http://sedici.unlp.edu.ar/handle/10915/37789

MLA

Mercader, Andrew Gustavo et al. "Maximum topological distances based indices as molecular descriptors for QSPR 4: Modeling the enthalpy of formation of hydrocarbons from elements." 2001. http://sedici.unlp.edu.ar/handle/10915/37789.

Chicago

Mercader, Andrew Gustavo et al. 2001. "Maximum topological distances based indices as molecular descriptors for QSPR 4: Modeling the enthalpy of formation of hydrocarbons from elements.". http://sedici.unlp.edu.ar/handle/10915/37789.

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Mercader, A. G. E. A. 2001, Maximum topological distances based indices as molecular descriptors for QSPR 4: Modeling the enthalpy of formation of hydrocarbons from elements, SEDICI UNLP, available at: http://sedici.unlp.edu.ar/handle/10915/37789 [Accessed 10 Aug. 2026].

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Titolo: Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements

Autore / collaboratori: Mercader, Andrew Gustavo et al

Editore: SEDICI UNLP

Anno di pubblicazione: 2001

Lingua: Inglés

Soggetti

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Ciencias Exactas; Química; detour matrix; enthalpy of formation; hydrocarbons; QSPR theory; topological indices