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

dc.creatorMercader, Andrés
dc.creatorCastro, Eduardo A.
dc.creatorToropov, Andrey A.
dc.date2001
dc.date.accessioned2019-05-28T11:26:13Z
dc.date.available2019-05-28T11:26:13Z
dc.identifierhttp://digital.cic.gba.gob.ar/handle/11746/7082
dc.identifierRecurso online
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/2862436
dc.descriptionThe 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.
dc.formatapplication/pdf
dc.formatp. 121-132
dc.languageInglés
dc.publisherMDPI (Multidisciplinary Digital Publishing Institute)
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightsAttribution 4.0 International (BY 4.0)
dc.subjectCiencias Químicas
dc.titleMaximum topological distances based indices as molecular descriptors for QSPR. 4. Modeling the enthalpy of formation of hydrocarbons from elements


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