QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting

Autores
Duchowicz, Pablo Román; Castro, Eduardo Alberto; Toropov, Andrey A.
Año de publicación
2002
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.
Una variedad particular de variable descriptiva se utiliza para correlacionar la estructura con la temperatura normal de ebullición de compuestos carbonilicos acíclicos, incluyendo mono y dialdehidos, mono y dicetonas, ceta-aldehidos y ésters de ácidos monocarboxilicos con varios grados de ramificación pero carentes de enlaces por puente de hidrógeno. Los resultados se comparan con los datos obtenidos de un estudio reciente realizado en función de 5 indices topológicos "rígidos" mostrándose las ventajas de utilizar descriptores moleculares flexibles para obtener predicciones con exactitud satisfactoria. Se sugieren algunas posibles extensiones del método.
Centro de Química Inorgánica
Materia
Química
Aldehídos
Cetonas
Ésteres
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/164013
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/164013
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weightingDuchowicz, Pablo RománCastro, Eduardo AlbertoToropov, Andrey A.QuímicaAldehídosCetonasÉsteresA particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.Una variedad particular de variable descriptiva se utiliza para correlacionar la estructura con la temperatura normal de ebullición de compuestos carbonilicos acíclicos, incluyendo mono y dialdehidos, mono y dicetonas, ceta-aldehidos y ésters de ácidos monocarboxilicos con varios grados de ramificación pero carentes de enlaces por puente de hidrógeno. Los resultados se comparan con los datos obtenidos de un estudio reciente realizado en función de 5 indices topológicos "rígidos" mostrándose las ventajas de utilizar descriptores moleculares flexibles para obtener predicciones con exactitud satisfactoria. Se sugieren algunas posibles extensiones del método.Centro de Química Inorgánica2002info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf91-107http://sedici.unlp.edu.ar/handle/10915/164013enginfo:eu-repo/semantics/altIdentifier/url/https://aqa.org.ar/images/anales/pdf9013/art_10.pdfinfo:eu-repo/semantics/altIdentifier/issn/1852-1207info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:34:57Zoai:sedici.unlp.edu.ar:10915/164013Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:34:57.906SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
title QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
spellingShingle QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
Duchowicz, Pablo Román
Química
Aldehídos
Cetonas
Ésteres
title_short QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
title_full QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
title_fullStr QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
title_full_unstemmed QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
title_sort QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
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 Química
Aldehídos
Cetonas
Ésteres
topic Química
Aldehídos
Cetonas
Ésteres
dc.description.none.fl_txt_mv A particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.
Una variedad particular de variable descriptiva se utiliza para correlacionar la estructura con la temperatura normal de ebullición de compuestos carbonilicos acíclicos, incluyendo mono y dialdehidos, mono y dicetonas, ceta-aldehidos y ésters de ácidos monocarboxilicos con varios grados de ramificación pero carentes de enlaces por puente de hidrógeno. Los resultados se comparan con los datos obtenidos de un estudio reciente realizado en función de 5 indices topológicos "rígidos" mostrándose las ventajas de utilizar descriptores moleculares flexibles para obtener predicciones con exactitud satisfactoria. Se sugieren algunas posibles extensiones del método.
Centro de Química Inorgánica
description A particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.
publishDate 2002
dc.date.none.fl_str_mv 2002
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/10915/164013
url http://sedici.unlp.edu.ar/handle/10915/164013
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://aqa.org.ar/images/anales/pdf9013/art_10.pdf
info:eu-repo/semantics/altIdentifier/issn/1852-1207
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
91-107
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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