Prediction of physical properties for molecular design of solvents

Autores
Cismondi Duarte, Martín; Scilipoti, José Antonio; Brignole, Esteban Alberto
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
An improved group contribution method is developed for the prediction of boiling points in the context of molecular design. Predictions are based exclusively on the molecular structure of the compound, and for this purpose, UNIFAC-type groups are used. This new model is based on a previous work, which was extended taking into account association effects and modifying the previous method's functionality to achieve a better qualitative and quantitative reproduction of the experimental data. An existing viscosity prediction model is revised and formulated as a group contribution method based also on UNIFAC functional groups.
Fil: Cismondi Duarte, Martín. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; Argentina
Fil: Scilipoti, José Antonio. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; Argentina
Fil: Brignole, Esteban Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur; Argentina
Materia
Normal Boiling Point
Nritical Properties
Viscosity
Group Contribution
Unifac
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/13469
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/13469
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Prediction of physical properties for molecular design of solventsCismondi Duarte, MartínScilipoti, José AntonioBrignole, Esteban AlbertoNormal Boiling PointNritical PropertiesViscosityGroup ContributionUnifachttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2An improved group contribution method is developed for the prediction of boiling points in the context of molecular design. Predictions are based exclusively on the molecular structure of the compound, and for this purpose, UNIFAC-type groups are used. This new model is based on a previous work, which was extended taking into account association effects and modifying the previous method's functionality to achieve a better qualitative and quantitative reproduction of the experimental data. An existing viscosity prediction model is revised and formulated as a group contribution method based also on UNIFAC functional groups.Fil: Cismondi Duarte, Martín. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; ArgentinaFil: Scilipoti, José Antonio. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; ArgentinaFil: Brignole, Esteban Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur; ArgentinaElsevier Science2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/13469Cismondi Duarte, Martín; Scilipoti, José Antonio; Brignole, Esteban Alberto; Prediction of physical properties for molecular design of solvents; Elsevier Science; Fluid Phase Equilibria; 362; 1-2014; 74-800378-3812enginfo:eu-repo/semantics/altIdentifier/url/http://www.journals.elsevier.com/fluid-phase-equilibria/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2013.09.004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:03:46Zoai:ri.conicet.gov.ar:11336/13469instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 12:03:47.224CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Prediction of physical properties for molecular design of solvents
title Prediction of physical properties for molecular design of solvents
spellingShingle Prediction of physical properties for molecular design of solvents
Cismondi Duarte, Martín
Normal Boiling Point
Nritical Properties
Viscosity
Group Contribution
Unifac
title_short Prediction of physical properties for molecular design of solvents
title_full Prediction of physical properties for molecular design of solvents
title_fullStr Prediction of physical properties for molecular design of solvents
title_full_unstemmed Prediction of physical properties for molecular design of solvents
title_sort Prediction of physical properties for molecular design of solvents
dc.creator.none.fl_str_mv Cismondi Duarte, Martín
Scilipoti, José Antonio
Brignole, Esteban Alberto
author Cismondi Duarte, Martín
author_facet Cismondi Duarte, Martín
Scilipoti, José Antonio
Brignole, Esteban Alberto
author_role author
author2 Scilipoti, José Antonio
Brignole, Esteban Alberto
author2_role author
author
dc.subject.none.fl_str_mv Normal Boiling Point
Nritical Properties
Viscosity
Group Contribution
Unifac
topic Normal Boiling Point
Nritical Properties
Viscosity
Group Contribution
Unifac
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv An improved group contribution method is developed for the prediction of boiling points in the context of molecular design. Predictions are based exclusively on the molecular structure of the compound, and for this purpose, UNIFAC-type groups are used. This new model is based on a previous work, which was extended taking into account association effects and modifying the previous method's functionality to achieve a better qualitative and quantitative reproduction of the experimental data. An existing viscosity prediction model is revised and formulated as a group contribution method based also on UNIFAC functional groups.
Fil: Cismondi Duarte, Martín. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; Argentina
Fil: Scilipoti, José Antonio. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnológico Bahia Blanca. Planta Piloto de Ingenieria Quimica (i). Grupo Vinculado Al Plapiqui - Investigación y Desarrollo en Tecnologia Quimica; Argentina
Fil: Brignole, Esteban Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur; Argentina
description An improved group contribution method is developed for the prediction of boiling points in the context of molecular design. Predictions are based exclusively on the molecular structure of the compound, and for this purpose, UNIFAC-type groups are used. This new model is based on a previous work, which was extended taking into account association effects and modifying the previous method's functionality to achieve a better qualitative and quantitative reproduction of the experimental data. An existing viscosity prediction model is revised and formulated as a group contribution method based also on UNIFAC functional groups.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/13469
Cismondi Duarte, Martín; Scilipoti, José Antonio; Brignole, Esteban Alberto; Prediction of physical properties for molecular design of solvents; Elsevier Science; Fluid Phase Equilibria; 362; 1-2014; 74-80
0378-3812
url http://hdl.handle.net/11336/13469
identifier_str_mv Cismondi Duarte, Martín; Scilipoti, José Antonio; Brignole, Esteban Alberto; Prediction of physical properties for molecular design of solvents; Elsevier Science; Fluid Phase Equilibria; 362; 1-2014; 74-80
0378-3812
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.journals.elsevier.com/fluid-phase-equilibria/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2013.09.004
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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