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

Autores
Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Toropov, Andrey A.
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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
Materia
Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/37789
Acceder
id SEDICI_904e9a157daad79cf2c70cc2017272d9
oai_identifier_str oai:sedici.unlp.edu.ar:10915/37789
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elementsMercader, Andrew GustavoCastro, Eduardo AlbertoToropov, Andrey A.Ciencias ExactasQuímicadetour matrixenthalpy of formationhydrocarbonsQSPR theorytopological indicesThe 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 Exactas2001info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf121-132http://sedici.unlp.edu.ar/handle/10915/37789enginfo:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/2/2/121info:eu-repo/semantics/altIdentifier/issn/1422-0067info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T10:49:41Zoai:sedici.unlp.edu.ar:10915/37789Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 10:49:41.324SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
title Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
spellingShingle Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
Mercader, Andrew Gustavo
Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
title_short Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
title_full Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
title_fullStr Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
title_full_unstemmed Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
title_sort Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
dc.creator.none.fl_str_mv Mercader, Andrew Gustavo
Castro, Eduardo Alberto
Toropov, Andrey A.
author Mercader, Andrew Gustavo
author_facet Mercader, Andrew Gustavo
Castro, Eduardo Alberto
Toropov, Andrey A.
author_role author
author2 Castro, Eduardo Alberto
Toropov, Andrey A.
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
topic Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
dc.description.none.fl_txt_mv 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
description 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.
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/37789
url http://sedici.unlp.edu.ar/handle/10915/37789
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/2/2/121
info:eu-repo/semantics/altIdentifier/issn/1422-0067
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.format.none.fl_str_mv application/pdf
121-132
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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