Extraction of 5-Hydroxymethylfurfural and Furfural in Aqueous Biphasic Systems: A COSMO-RS Guided Approach to Greener Solvent Selection

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Autor(es): dc.contributorThe University of Manchester-
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidad Politécnica de Madrid-
Autor(es): dc.creatorSoukup-Carne, Dominik-
Autor(es): dc.creatorLópez-Porfiri, Pablo-
Autor(es): dc.creatorBragagnolo, Felipe Sanchez-
Autor(es): dc.creatorFunari, Cristiano Soleo-
Autor(es): dc.creatorFan, Xiaolei-
Autor(es): dc.creatorGonzález-Miquel, María-
Autor(es): dc.creatorEsteban, Jesús-
Data de aceite: dc.date.accessioned2025-08-21T20:09:03Z-
Data de disponibilização: dc.date.available2025-08-21T20:09:03Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-03-04-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acssuschemeng.3c07894-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/299629-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/299629-
Descrição: dc.description5-Hydroxymethylfurfural (HMF) and furfural (Fur) are promising biobased platform chemicals, derived from the dehydration of carbohydrate feedstocks, normally conducted in an aqueous phase. Plagued by side-reactions in such phase, such as the rehydration to levulinic acid (LA) and formic acid (FA) or self-condensation to humins, HMF and Fur necessitates diversification from monophasic aqueous reaction systems toward biphasic systems to mitigate undesired side-reactions. Here, a methodology based on the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) method was used to screen solvent candidates based on the predicted partition coefficients (Ki). Hansen solubility parameters in conjunction with excess thermodynamic quantities determined by COSMO-RS were employed to assess solvent compatibility. Experimental validation of the COSMO-RS values highlighted only minor deviations from the predictions with root-mean-square-error (RMSE) values of HMF and Fur at 0.76 and 5.32, respectively, at 298 K. The combined effort suggested cyclohexanone, isophorone, and methyl isobutyl ketone (MIBK) as the best candidates. Finally, extraction solvent reuse demonstrated cyclohexanone suitability for HMF extraction with KHMF of 3.66 and MIBK for Fur with KFur 7.80 with consistent partitioning across four total runs. Both solvents are classified as recommended by the CHEM21 solvent selection guide, hence adding to the sustainability of the process.-
Descrição: dc.descriptionDepartment of Chemical Engineering The University of Manchester, Oxford Road-
Descrição: dc.descriptionMultidisciplinary Laboratory of Food and Health (LabMAS) School of Applied Sciences (FCA) University of Campinas (UNICAMP), Rua Pedro Zaccaria 1300, SP-
Descrição: dc.descriptionGreen Biotech Network School of Agricultural Sciences São Paulo State University, Av. Universitária 3780, Botucatu-
Descrição: dc.descriptionDepartment of Chemical and Environmental Engineering ETSI Industriales Universidad Politécnica de Madrid, José Gutiérrez Abascal 2-
Descrição: dc.descriptionGreen Biotech Network School of Agricultural Sciences São Paulo State University, Av. Universitária 3780, Botucatu-
Formato: dc.format3766-3779-
Idioma: dc.languageen-
Relação: dc.relationACS Sustainable Chemistry and Engineering-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectCOSMO-RS-
Palavras-chave: dc.subjectextraction-
Palavras-chave: dc.subjectFurans-
Palavras-chave: dc.subjectgreen solvent-
Palavras-chave: dc.subjectpartition coefficient-
Palavras-chave: dc.subjectsolvent recovery-
Título: dc.titleExtraction of 5-Hydroxymethylfurfural and Furfural in Aqueous Biphasic Systems: A COSMO-RS Guided Approach to Greener Solvent Selection-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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