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

cic.isFulltexttruees
cic.isPeerReviewedtruees
cic.lugarDesarrolloCentro de Química Inorgánica es
cic.versioninfo:eu-repo/semantics/publishedVersiones
dc.date.accessioned2018-03-28T14:59:10Z
dc.date.available2018-03-28T14:59:10Z
dc.identifier.urihttps://digital.cic.gba.gob.ar/handle/11746/7082
dc.titleMaximum topological distances based indices as molecular descriptors for QSPR. 4. Modeling the enthalpy of formation of hydrocarbons from elementsen
dc.typeArtículoes
dcterms.abstractThe 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.en
dcterms.creator.authorMercader, Andréses
dcterms.creator.authorCastro, Eduardo A.es
dcterms.creator.authorToropov, Andrey A.es
dcterms.extentp. 121-132es
dcterms.identifier.otherhandle: 10915/37789es
dcterms.identifier.urlRecurso onlinees
dcterms.isPartOf.issuevol. 2, no. 2es
dcterms.isPartOf.seriesInternational Journal of Molecular Scienceses
dcterms.issued2001
dcterms.languageIngléses
dcterms.licenseAttribution 4.0 International (BY 4.0)es
dcterms.publisherMDPI (Multidisciplinary Digital Publishing Institute)es
dcterms.subjectdetour matrixen
dcterms.subjectenthalpy of formationen
dcterms.subjecthydrocarbonsen
dcterms.subjectQSPR theoryen
dcterms.subjecttopological indicesen
dcterms.subject.materiaCiencias Químicases
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