Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon

Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been investigated using thermodynamic properties from the literature and through the application of the DISQUAC and UNIFAC (Dortmund) mode...

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Autores: González López, Juan Antonio Mariano, Sanz del Soto, Luis Felipe, Hevia de los Mozos, Luis Fernando, García de la Fuente, Isaías Laudelino, Cobos Hernández, José Carlos
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/69162
Acceso en línea:https://doi.org/10.1016/j.molliq.2021.116506
https://uvadoc.uva.es/handle/10324/69162
Access Level:acceso abierto
Palabra clave:Termodinámica
2213 Termodinámica
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spelling Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbonGonzález López, Juan Antonio MarianoSanz del Soto, Luis FelipeHevia de los Mozos, Luis FernandoGarcía de la Fuente, Isaías LaudelinoCobos Hernández, José CarlosTermodinámica2213 TermodinámicaFluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been investigated using thermodynamic properties from the literature and through the application of the DISQUAC and UNIFAC (Dortmund) models and the concentration-concentration structure factor (SCC(0)) formalism. DISQUAC interaction parameters SCC (0) for the contacts F/alkane and F/aromatic have been determined. UNIFAC interaction parameters available in the literature for these contacts have been used along calculations. Both models predict double azeotropy for the C6F6 + C6H6 system, although in different temperature ranges. The excess molar enthalpy (HmE) values of the fluorobenzene, or 1,4-difluorobenzene + n-alkane systems are positive and are accurately described by the models using interaction parameters independent of the n-alkane. This means that no Patterson’s effect exists in such mixtures. DISQUAC calculations allow state that such conclusion is still valid for C6F6 + n-alkane mixtures. DISQUAC provides better results than UNIFAC on excess molar isobaric heat capacity (CpmE) of solutions involving n-alkanes, or on HmE of C6F6 + aromatic hydrocarbon systems. Mixtures with alkanes are characterized by interactions between like molecules, which are mainly of dispersive type, which is supported, e.g,, by the negative CpmE values of these systems. It is shown that structural effects can contribute largely to HmE. This is investigated in terms of the excess molar internal energy at constant volume, UVmE , whose values are determined for the investigated solutions. For mixtures with a given n-alkane, the relative variation of HmE and UVmE with the fluorohydrocarbons is different. HmE valuesn change in the sequence C6F6 > 1,4-C6H4F2> C6H6 > C6H5F, while UVmE changes in the order: 1,4-C6H4F2> C6H6 ≈ C6H5F > C6F6 . C6F6 + aromatic hydrocarbon mixtures are characterized by interactions between unlike molecules as it is demonstrated by their negative HmE values. The application of the SCC(0) formalism reveals that homocoordination is more important in C6F6 + n-alkane mixtures than in the corresponding systems with C6H5F, and that heterocoordination is dominant in the solutions of C6F6 with an aromatic hydrocarbon.Project VA100G19 (Apoyo a GIR), Castilla y Leon Regional GrantElsevier2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1016/j.molliq.2021.116506https://uvadoc.uva.es/handle/10324/69162reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidEspañolhttps://doi.org/10.1016/j.molliq.2021.116506info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/691622026-06-13T12:44:47Z
dc.title.none.fl_str_mv Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
title Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
spellingShingle Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
González López, Juan Antonio Mariano
Termodinámica
2213 Termodinámica
title_short Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
title_full Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
title_fullStr Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
title_full_unstemmed Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
title_sort Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbon
dc.creator.none.fl_str_mv González López, Juan Antonio Mariano
Sanz del Soto, Luis Felipe
Hevia de los Mozos, Luis Fernando
García de la Fuente, Isaías Laudelino
Cobos Hernández, José Carlos
author González López, Juan Antonio Mariano
author_facet González López, Juan Antonio Mariano
Sanz del Soto, Luis Felipe
Hevia de los Mozos, Luis Fernando
García de la Fuente, Isaías Laudelino
Cobos Hernández, José Carlos
author_role author
author2 Sanz del Soto, Luis Felipe
Hevia de los Mozos, Luis Fernando
García de la Fuente, Isaías Laudelino
Cobos Hernández, José Carlos
author2_role author
author
author
author
dc.subject.none.fl_str_mv Termodinámica
2213 Termodinámica
topic Termodinámica
2213 Termodinámica
description Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been investigated using thermodynamic properties from the literature and through the application of the DISQUAC and UNIFAC (Dortmund) models and the concentration-concentration structure factor (SCC(0)) formalism. DISQUAC interaction parameters SCC (0) for the contacts F/alkane and F/aromatic have been determined. UNIFAC interaction parameters available in the literature for these contacts have been used along calculations. Both models predict double azeotropy for the C6F6 + C6H6 system, although in different temperature ranges. The excess molar enthalpy (HmE) values of the fluorobenzene, or 1,4-difluorobenzene + n-alkane systems are positive and are accurately described by the models using interaction parameters independent of the n-alkane. This means that no Patterson’s effect exists in such mixtures. DISQUAC calculations allow state that such conclusion is still valid for C6F6 + n-alkane mixtures. DISQUAC provides better results than UNIFAC on excess molar isobaric heat capacity (CpmE) of solutions involving n-alkanes, or on HmE of C6F6 + aromatic hydrocarbon systems. Mixtures with alkanes are characterized by interactions between like molecules, which are mainly of dispersive type, which is supported, e.g,, by the negative CpmE values of these systems. It is shown that structural effects can contribute largely to HmE. This is investigated in terms of the excess molar internal energy at constant volume, UVmE , whose values are determined for the investigated solutions. For mixtures with a given n-alkane, the relative variation of HmE and UVmE with the fluorohydrocarbons is different. HmE valuesn change in the sequence C6F6 > 1,4-C6H4F2> C6H6 > C6H5F, while UVmE changes in the order: 1,4-C6H4F2> C6H6 ≈ C6H5F > C6F6 . C6F6 + aromatic hydrocarbon mixtures are characterized by interactions between unlike molecules as it is demonstrated by their negative HmE values. The application of the SCC(0) formalism reveals that homocoordination is more important in C6F6 + n-alkane mixtures than in the corresponding systems with C6H5F, and that heterocoordination is dominant in the solutions of C6F6 with an aromatic hydrocarbon.
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
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dc.identifier.none.fl_str_mv https://doi.org/10.1016/j.molliq.2021.116506
https://uvadoc.uva.es/handle/10324/69162
url https://doi.org/10.1016/j.molliq.2021.116506
https://uvadoc.uva.es/handle/10324/69162
dc.language.none.fl_str_mv Español
language_invalid_str_mv Español
dc.relation.none.fl_str_mv https://doi.org/10.1016/j.molliq.2021.116506
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
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collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
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