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Modeling the solubility of monoterpenoids with hybrid and predictive thermodynamic tools

2023Journal article Open access
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dc.contributor.authorVilas-Boas, Sérgio M.
dc.contributor.authorCordova, Isabella Weber
dc.contributor.authorAbranches, Dinis O.
dc.contributor.authorCoutinho, João A.P.
dc.contributor.authorFerreira, Olga
dc.contributor.authorPinho, Simão
dc.date.accessioned2020-06-17T13:56:57Z
dc.date.available2020-06-17T13:56:57Z
dc.date.issued2023
dc.description.abstractThe Abraham and NRTL-SAC semipredictive models were employed to represent the solubility of (-)-borneol, (1R)-(+)-camphor, L-(-)-menthol, and thymol in water and organic solvents, using data measured in this work and collected from the literature. A reduced set of solubility data was used to estimate the model parameters of the solutes, and global average relative deviations (ARDs) of 27% for the Abraham model and 15% for the NRTL-SAC model were obtained. The predictive capability of these models was tested by estimating the solubilities in solvents not included in the correlation step. Global ARDs of 8% (Abraham model) and 14% (NRTL-SAC model) were obtained. Finally, the predictive COSMO-RS model was used to describe the solubility data in organic solvents, with ARD of 16%. These results show the overall better performance of NRTL-SAC in a hybrid correlation/prediction approach, while COSMO-RS can produce very satisfactory predictions even in the absence of any experimental data.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationVilas-Boas, Sérgio M.; Cordova, Isabella Weber; Abranches, Dinis O.; Coutinho, João A.P.; Ferreira, Olga; Pinho, Simão (2023). Modeling the solubility of monoterpenoids with hybrid and predictive thermodynamic tools. Industrial & Engineering Chemistry Research. ISSN 0888-5885. 62:12, p. 5326-5335pt_PT
dc.identifier.doi10.1021/acs.iecr.2c03991
dc.identifier.issn0888-5885
dc.identifier.urihttp://hdl.handle.net/10198/22101
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectMolecule solubilitypt_PT
dc.subjectSolute descriptorspt_PT
dc.subjectThymolpt_PT
dc.subjectDrugpt_PT
dc.subjectCamphorpt_PT
dc.subjectTerpenes
dc.subjectSolvents
dc.subjectWater
dc.subjectPure
dc.titleModeling the solubility of monoterpenoids with hybrid and predictive thermodynamic toolspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.titleIndustrial & Engineering Chemistry Researchpt_PT
person.familyNameCordova
person.familyNameFerreira
person.familyNamePinho
person.givenNameIsabella Weber
person.givenNameOlga
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id6A14-116E-38E8
person.identifier.ciencia-id9F1D-C75A-4A54
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0003-0753-8930
person.identifier.orcid0000-0001-8414-3479
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridM-4567-2013
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id57203083219
person.identifier.scopus-author-id7003570175
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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relation.isAuthorOfPublication59e0c608-0c21-4191-af5e-529d21970399
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30

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