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

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 r...

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Autores principales: Mercader, Andrew Gustavo, Castro, Eduardo Alberto, Toropov, Andrey A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2001
Materias:
Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/37789
http://www.mdpi.com/1422-0067/2/2/121
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-37789
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
spellingShingle Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
Mercader, Andrew Gustavo
Castro, Eduardo Alberto
Toropov, Andrey A.
Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
topic_facet Ciencias Exactas
Química
detour matrix
enthalpy of formation
hydrocarbons
QSPR theory
topological indices
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.
format Articulo
Articulo
author Mercader, Andrew Gustavo
Castro, Eduardo Alberto
Toropov, Andrey A.
author_facet Mercader, Andrew Gustavo
Castro, Eduardo Alberto
Toropov, Andrey A.
author_sort Mercader, Andrew Gustavo
title Maximum topological distances based indices as molecular descriptors for QSPR 4 : Modeling the enthalpy of formation of hydrocarbons from elements
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
publishDate 2001
url http://sedici.unlp.edu.ar/handle/10915/37789
http://www.mdpi.com/1422-0067/2/2/121
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