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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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Author / responsible party
Mercader, Andrew Gustavo et al
Publisher
SEDICI UNLP
Year
2001
Language
English

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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.

Harvard

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 7 Aug. 2026].

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Title
Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
Author / contributors
Mercader, Andrew Gustavo et al
Publisher
SEDICI UNLP
Publication year
2001
Language
English

Subjects

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