Development of a new topological index for the prediction of normal boiling point temperatures of hydrocarbons: The Fi index

dc.creatorManso, FCG
dc.creatorScatena, H
dc.creatorBruns, RE
dc.creatorRubira, AF
dc.creatorMuniz, EC
dc.date2012
dc.dateJAN
dc.date2014-07-30T14:39:53Z
dc.date2015-11-26T17:38:18Z
dc.date2014-07-30T14:39:53Z
dc.date2015-11-26T17:38:18Z
dc.date.accessioned2018-03-29T00:19:55Z
dc.date.available2018-03-29T00:19:55Z
dc.identifierJournal Of Molecular Liquids. Elsevier Science Bv, v. 165, n. 125, n. 132, 2012.
dc.identifier0167-7322
dc.identifierWOS:000300142000019
dc.identifier10.1016/j.molliq.2011.10.019
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/61555
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/61555
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1286169
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionThe goal of this paper is proposing a simple molecular descriptor, based on the molecular structures, for predicting the normal boiling temperature (B.T.) of hydrocarbons. To this end, the topological index Fi was developed and used to correlate the topology of alkanes, alkenes, alkynes and cycloalkanes possessing normal or branched chains to their B.T. The robustness of predictor Fi was evaluated by comparison with the most cited predictors in the literature: Weiner, Hosoya and Randle. The quadratic model developed in this work predicts very well the B.T. of hydrocarbons. In the first moment, the developed model was tested for predicting the B.T. of alkanes. After, it was applied with success for predicting the B.T. of other compounds (alkenes, alkynes and cycloalkanes). The topological index Fi proved to be rather effective and produced small deviations, as compared to other topological indexes used for comparison. Based on the topological index Fi, other properties of interest can also be further explored and the concepts developed in this work can be easily adapted to other families of compounds, mainly in liquid phase. (C) 2011 Elsevier B.V. All rights reserved.
dc.description165
dc.description125
dc.description132
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Liquids
dc.relationJ. Mol. Liq.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectTopology
dc.subjectMolecular descriptors
dc.subjectNormal boiling temperature
dc.subjectTopological indexes
dc.subjectNonelectrolyte Organic-compounds
dc.subjectStructure-property Relationships
dc.subjectMolecular-structure
dc.subjectDescriptors
dc.subjectModels
dc.titleDevelopment of a new topological index for the prediction of normal boiling point temperatures of hydrocarbons: The Fi index
dc.typeArtículos de revistas


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