Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorGoodarzi, Mohammad-
Autor(es): dc.creatorDuchowicz, Pablo R.-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorFernández, Francisco M.-
Data de aceite: dc.date.accessioned2026-02-09T12:38:14Z-
Data de disponibilização: dc.date.available2026-02-09T12:38:14Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2010-06-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41806-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0378381210001007-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1165283-
Descrição: dc.descriptionThe Hildebrand solubility parameter (δ) provides a numerical estimate of the degree of interaction between materials, and can be a good indication of solubility. In this work, a small number of physicochemical variables were appropriately selected from a pool of Dragon descriptors and correlated with the Hildebrand thermodynamic parameter of compounds previously studied as organic solvents of buckminsterfullerene (C60), using multiple linear regression and support vector machines. Models were validated using an external set of compounds and the statistical parameters obtained revealed the high prediction performance of all models, especially the one based on nonlinear regression. These findings provide useful information about which solvent and corresponding characteristics are important for solubility studies of e.g. this increasingly useful carbon allotrope.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceFluid Phase Equilibria-
Palavras-chave: dc.subjectQSPR-
Palavras-chave: dc.subjectArtificial neural networks-
Palavras-chave: dc.subjectHildebrand parameter-
Palavras-chave: dc.subjectFullerene-
Palavras-chave: dc.subjectQuantitative structure-property relationship (QSPR)-
Título: dc.titlePrediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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