A graph-structural method for prediction of polymer properties

Detalhes bibliográficos
Autor(a) principal: Corrêa,R. O.
Data de Publicação: 2004
Outros Autores: Telles,A.S., Ourique,J. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Chemical Engineering
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322004000400011
Resumo: Group contribution methods have been widely used for the estimation and prediction of properties of a great variety of chemical compounds and mixtures of compounds. In this paper, the glass transition temperature of polymers is evaluated by a second-order group contribution method previously developed by Ourique and Silva Telles (1997). From a total of 1018 polymers in the data base, 923 are selected as the training set to which group and interacting group contributions are assigned. The remaining 95 polymers are used as the validation set. Results are compared to the ones obtained by application method of Van Krevelen method's to the same data base.
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spelling A graph-structural method for prediction of polymer propertiesGlass transition temperaturegraph-structural methodproperty estimationGroup contribution methods have been widely used for the estimation and prediction of properties of a great variety of chemical compounds and mixtures of compounds. In this paper, the glass transition temperature of polymers is evaluated by a second-order group contribution method previously developed by Ourique and Silva Telles (1997). From a total of 1018 polymers in the data base, 923 are selected as the training set to which group and interacting group contributions are assigned. The remaining 95 polymers are used as the validation set. Results are compared to the ones obtained by application method of Van Krevelen method's to the same data base.Brazilian Society of Chemical Engineering2004-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322004000400011Brazilian Journal of Chemical Engineering v.21 n.4 2004reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/S0104-66322004000400011info:eu-repo/semantics/openAccessCorrêa,R. O.Telles,A.S.Ourique,J. E.eng2004-10-01T00:00:00Zoai:scielo:S0104-66322004000400011Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2004-10-01T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false
dc.title.none.fl_str_mv A graph-structural method for prediction of polymer properties
title A graph-structural method for prediction of polymer properties
spellingShingle A graph-structural method for prediction of polymer properties
Corrêa,R. O.
Glass transition temperature
graph-structural method
property estimation
title_short A graph-structural method for prediction of polymer properties
title_full A graph-structural method for prediction of polymer properties
title_fullStr A graph-structural method for prediction of polymer properties
title_full_unstemmed A graph-structural method for prediction of polymer properties
title_sort A graph-structural method for prediction of polymer properties
author Corrêa,R. O.
author_facet Corrêa,R. O.
Telles,A.S.
Ourique,J. E.
author_role author
author2 Telles,A.S.
Ourique,J. E.
author2_role author
author
dc.contributor.author.fl_str_mv Corrêa,R. O.
Telles,A.S.
Ourique,J. E.
dc.subject.por.fl_str_mv Glass transition temperature
graph-structural method
property estimation
topic Glass transition temperature
graph-structural method
property estimation
description Group contribution methods have been widely used for the estimation and prediction of properties of a great variety of chemical compounds and mixtures of compounds. In this paper, the glass transition temperature of polymers is evaluated by a second-order group contribution method previously developed by Ourique and Silva Telles (1997). From a total of 1018 polymers in the data base, 923 are selected as the training set to which group and interacting group contributions are assigned. The remaining 95 polymers are used as the validation set. Results are compared to the ones obtained by application method of Van Krevelen method's to the same data base.
publishDate 2004
dc.date.none.fl_str_mv 2004-12-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322004000400011
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322004000400011
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0104-66322004000400011
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Brazilian Society of Chemical Engineering
publisher.none.fl_str_mv Brazilian Society of Chemical Engineering
dc.source.none.fl_str_mv Brazilian Journal of Chemical Engineering v.21 n.4 2004
reponame:Brazilian Journal of Chemical Engineering
instname:Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ
instname_str Associação Brasileira de Engenharia Química (ABEQ)
instacron_str ABEQ
institution ABEQ
reponame_str Brazilian Journal of Chemical Engineering
collection Brazilian Journal of Chemical Engineering
repository.name.fl_str_mv Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)
repository.mail.fl_str_mv rgiudici@usp.br||rgiudici@usp.br
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