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

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 bondi...

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Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Castro, Eduardo Alberto, Toropov, Andrey A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2002
Materias:
Química
Aldehídos
Cetonas
Ésteres
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/164013
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-164013
record_format dspace
spelling I19-R120-10915-1640132024-03-19T20:10:08Z http://sedici.unlp.edu.ar/handle/10915/164013 QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting Duchowicz, Pablo Román Castro, Eduardo Alberto Toropov, Andrey A. 2002 2024-03-19T17:20:56Z en Química Aldehídos Cetonas Ésteres 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 Articulo Articulo http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 91-107
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Aldehídos
Cetonas
Ésteres
spellingShingle Química
Aldehídos
Cetonas
Ésteres
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
topic_facet Química
Aldehídos
Cetonas
Ésteres
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.
format Articulo
Articulo
author Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
author_sort Duchowicz, Pablo Román
title QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
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
publishDate 2002
url http://sedici.unlp.edu.ar/handle/10915/164013
work_keys_str_mv AT duchowiczpabloroman qsprmodelingofnormalboilingpointofaldehydesketonesandestersbymeansofnearestneighboringcodescorrelationweighting
AT castroeduardoalberto qsprmodelingofnormalboilingpointofaldehydesketonesandestersbymeansofnearestneighboringcodescorrelationweighting
AT toropovandreya qsprmodelingofnormalboilingpointofaldehydesketonesandestersbymeansofnearestneighboringcodescorrelationweighting
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