UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent
Carboxylic peroxy acids are organic oxidants of relevance in the cosmetic, food, and agrochemical industries, used as intermediaries in the Baeyer-Villiger reaction and the Prileschajew epoxidation. The peroxy acids synthesis (peracidation) consists of a reversible reaction between a carboxylic acid...
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ftconicet:oai:ri.conicet.gov.ar:11336/203462 2023-10-09T21:45:57+02:00 UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent Brandolin, Salvador Eduardo Scilipoti, José Antonio Andreatta, Alfonsina Ester Magario, Ivana application/pdf http://hdl.handle.net/11336/203462 eng eng American Chemical Society info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jced.1c00917 info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jced.1c00917 http://hdl.handle.net/11336/203462 Brandolin, Salvador Eduardo; Scilipoti, José Antonio; Andreatta, Alfonsina Ester; Magario, Ivana; UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent; American Chemical Society; Journal of Chemical and Engineering Data; 67; 8; 8-2022; 1994-2003 0021-9568 CONICET Digital CONICET info:eu-repo/semantics/restrictedAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ UNIFAC BIPHASIC MEDIA LIQUID-LIQUID EQUILIBRIA https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion ftconicet https://doi.org/10.1021/acs.jced.1c00917 2023-09-24T19:45:41Z Carboxylic peroxy acids are organic oxidants of relevance in the cosmetic, food, and agrochemical industries, used as intermediaries in the Baeyer-Villiger reaction and the Prileschajew epoxidation. The peroxy acids synthesis (peracidation) consists of a reversible reaction between a carboxylic acid and a hydrogen peroxide molecule to give a peroxy acid and water. This reaction is usually carried out in situ in a two-liquid-phase system (liq-liq): a continuous organic phase, in which the substrates to be epoxidized are dissolved, and a disperse phase of aqueous nature, as a supply of hydrogen peroxide molecules. The nonideality and dynamic character of reactive biphasic systems entails the difficulty in the estimation of the distribution of species between both phases, which in turn determines its kinetic description. Then, a thermodynamic model that describes the phase behavior, with acceptable precision, is required. Therefore, the aim of this work was to evaluate the UNIFAC model's performance to predict the phase distribution of peroxy carboxylic acid, carboxylic acid, and hydrogen peroxide through nonreacting as well as reacting systems. The immobilized lipase from Candida antarctica B was used as the catalyst of the reaction. The systems also varied according to the type of carboxylic acids used -(lauric, octanoic, or acetic) and the type of solvent used (diisopropyl ether, toluene, hexane, or heptane). UNIFAC showed suitable estimations of some of the component solubilities, especially with toluene systems, presenting some limitations in the description of interactions of asymmetric compounds such as hydrogen peroxide and hexane. Fil: Brandolin, Salvador Eduardo. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina Fil: Scilipoti, José ... Article in Journal/Newspaper Antarc* Antarctica CONICET Digital (Consejo Nacional de Investigaciones Científicas y Técnicas) Argentina Journal of Chemical & Engineering Data 67 8 1994 2003 |
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CONICET Digital (Consejo Nacional de Investigaciones Científicas y Técnicas) |
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language |
English |
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UNIFAC BIPHASIC MEDIA LIQUID-LIQUID EQUILIBRIA https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 |
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UNIFAC BIPHASIC MEDIA LIQUID-LIQUID EQUILIBRIA https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 Brandolin, Salvador Eduardo Scilipoti, José Antonio Andreatta, Alfonsina Ester Magario, Ivana UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
topic_facet |
UNIFAC BIPHASIC MEDIA LIQUID-LIQUID EQUILIBRIA https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 |
description |
Carboxylic peroxy acids are organic oxidants of relevance in the cosmetic, food, and agrochemical industries, used as intermediaries in the Baeyer-Villiger reaction and the Prileschajew epoxidation. The peroxy acids synthesis (peracidation) consists of a reversible reaction between a carboxylic acid and a hydrogen peroxide molecule to give a peroxy acid and water. This reaction is usually carried out in situ in a two-liquid-phase system (liq-liq): a continuous organic phase, in which the substrates to be epoxidized are dissolved, and a disperse phase of aqueous nature, as a supply of hydrogen peroxide molecules. The nonideality and dynamic character of reactive biphasic systems entails the difficulty in the estimation of the distribution of species between both phases, which in turn determines its kinetic description. Then, a thermodynamic model that describes the phase behavior, with acceptable precision, is required. Therefore, the aim of this work was to evaluate the UNIFAC model's performance to predict the phase distribution of peroxy carboxylic acid, carboxylic acid, and hydrogen peroxide through nonreacting as well as reacting systems. The immobilized lipase from Candida antarctica B was used as the catalyst of the reaction. The systems also varied according to the type of carboxylic acids used -(lauric, octanoic, or acetic) and the type of solvent used (diisopropyl ether, toluene, hexane, or heptane). UNIFAC showed suitable estimations of some of the component solubilities, especially with toluene systems, presenting some limitations in the description of interactions of asymmetric compounds such as hydrogen peroxide and hexane. Fil: Brandolin, Salvador Eduardo. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina Fil: Scilipoti, José ... |
format |
Article in Journal/Newspaper |
author |
Brandolin, Salvador Eduardo Scilipoti, José Antonio Andreatta, Alfonsina Ester Magario, Ivana |
author_facet |
Brandolin, Salvador Eduardo Scilipoti, José Antonio Andreatta, Alfonsina Ester Magario, Ivana |
author_sort |
Brandolin, Salvador Eduardo |
title |
UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
title_short |
UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
title_full |
UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
title_fullStr |
UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
title_full_unstemmed |
UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
title_sort |
unifac evaluation of the quinary liquid-liquid phase equilibrium: carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent |
publisher |
American Chemical Society |
url |
http://hdl.handle.net/11336/203462 |
geographic |
Argentina |
geographic_facet |
Argentina |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jced.1c00917 info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jced.1c00917 http://hdl.handle.net/11336/203462 Brandolin, Salvador Eduardo; Scilipoti, José Antonio; Andreatta, Alfonsina Ester; Magario, Ivana; UNIFAC Evaluation of the quinary liquid-liquid phase equilibrium: Carboxylic acid - peroxy carboxylic acid - hydrogen peroxide - water - organic solvent; American Chemical Society; Journal of Chemical and Engineering Data; 67; 8; 8-2022; 1994-2003 0021-9568 CONICET Digital CONICET |
op_rights |
info:eu-repo/semantics/restrictedAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
op_doi |
https://doi.org/10.1021/acs.jced.1c00917 |
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Journal of Chemical & Engineering Data |
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67 |
container_issue |
8 |
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1994 |
op_container_end_page |
2003 |
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1779321613184925696 |