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dc.date.accessioned 2022-05-24T14:28:22Z
dc.date.available 2022-05-24T14:28:22Z
dc.date.issued 2006-03-13
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/136810
dc.description.abstract The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study. en
dc.format.extent 193-208 es
dc.language en es
dc.subject QSPR theory es
dc.subject polycyclic aromatic hydrocarbons es
dc.subject Euler equations es
dc.subject Schlaefli indexes es
dc.title New Molecular Descriptors based upon the Euler Equations for Chemical Graphs en
dc.type Articulo es
sedici.identifier.other doi:10.1007/s10910-006-9070-4 es
sedici.identifier.issn 0259-9791 es
sedici.identifier.issn 1572-8897 es
sedici.creator.person Duchowicz, Pablo Román es
sedici.creator.person Bucknum, Michael J. es
sedici.creator.person Castro, Eduardo Alberto es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Facultad de Ciencias Exactas es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Journal of Mathematical Chemistry es
sedici.relation.journalVolumeAndIssue vol. 41, no. 2 es


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Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)