Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)

This compilation includes more than 9000 pK a values determined in seven dipolar non-hydrogen-bond-donor solvents {dimethyl sulfoxide, acetonitrile, N,N-dimethylformamide, pyridine, acetone, 4-methyl-1,3-dioxolan-2-one (propylene carbonate), oxolane (tetrahydrofuran)} for close to 5000 acids collect...

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Autores: Leito, Ivo, Kaljurand, Ivari, Piirsalu, Mare, Tshepelevitsh, Sofja, Zheng, Jonathan W., Rosés Pascual, Martí, Gal, Jean-François
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/223336
Acceso en línea:https://hdl.handle.net/2445/223336
Access Level:acceso abierto
Palabra clave:Equilibri químic
Concentració dels ions d'hidrogen
Dissolvents
Chemical equilibrium
Hydrogen-ion concentration
Solvents
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spelling Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)Leito, IvoKaljurand, IvariPiirsalu, MareTshepelevitsh, SofjaZheng, Jonathan W.Rosés Pascual, MartíGal, Jean-FrançoisEquilibri químicConcentració dels ions d'hidrogenDissolventsChemical equilibriumHydrogen-ion concentrationSolventsThis compilation includes more than 9000 pK a values determined in seven dipolar non-hydrogen-bond-donor solvents {dimethyl sulfoxide, acetonitrile, N,N-dimethylformamide, pyridine, acetone, 4-methyl-1,3-dioxolan-2-one (propylene carbonate), oxolane (tetrahydrofuran)} for close to 5000 acids collected from around 800 original works published during the last 60 years. The data have been critically evaluated on the basis of defined quality criteria and depending on situation, kept as they were originally published, marked as doubtful/unreliable (around 2700 values) or corrected (around 2400 values). To enable automated processing and mining, the data are presented as a set of spreadsheets, together with structural codes (SMILES and InChI strings), compound class qualifiers, and comments. The document contains also comprehensive educational background information on the acid-base processes in non-aqueous media, as well as brief descriptions of the main measurement methods, with focus on the reliability of the data and sources of uncertainty. The full dataset is available at the permanent address https://doi.org/10.5281/zenodo.12608876.International Union of Pure and Applied Chemistry.2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/223336Articles publicats en revistes (Enginyeria Química i Química Analítica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1515/pac-2024-0276Pure and Applied Chemistry, 2025https://doi.org/10.1515/pac-2024-0276(c) International Union of Pure and Applied Chemistry., 2025info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/2233362026-05-27T06:46:51Z
dc.title.none.fl_str_mv Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
title Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
spellingShingle Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
Leito, Ivo
Equilibri químic
Concentració dels ions d'hidrogen
Dissolvents
Chemical equilibrium
Hydrogen-ion concentration
Solvents
title_short Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
title_full Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
title_fullStr Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
title_full_unstemmed Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
title_sort Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
dc.creator.none.fl_str_mv Leito, Ivo
Kaljurand, Ivari
Piirsalu, Mare
Tshepelevitsh, Sofja
Zheng, Jonathan W.
Rosés Pascual, Martí
Gal, Jean-François
author Leito, Ivo
author_facet Leito, Ivo
Kaljurand, Ivari
Piirsalu, Mare
Tshepelevitsh, Sofja
Zheng, Jonathan W.
Rosés Pascual, Martí
Gal, Jean-François
author_role author
author2 Kaljurand, Ivari
Piirsalu, Mare
Tshepelevitsh, Sofja
Zheng, Jonathan W.
Rosés Pascual, Martí
Gal, Jean-François
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Equilibri químic
Concentració dels ions d'hidrogen
Dissolvents
Chemical equilibrium
Hydrogen-ion concentration
Solvents
topic Equilibri químic
Concentració dels ions d'hidrogen
Dissolvents
Chemical equilibrium
Hydrogen-ion concentration
Solvents
description This compilation includes more than 9000 pK a values determined in seven dipolar non-hydrogen-bond-donor solvents {dimethyl sulfoxide, acetonitrile, N,N-dimethylformamide, pyridine, acetone, 4-methyl-1,3-dioxolan-2-one (propylene carbonate), oxolane (tetrahydrofuran)} for close to 5000 acids collected from around 800 original works published during the last 60 years. The data have been critically evaluated on the basis of defined quality criteria and depending on situation, kept as they were originally published, marked as doubtful/unreliable (around 2700 values) or corrected (around 2400 values). To enable automated processing and mining, the data are presented as a set of spreadsheets, together with structural codes (SMILES and InChI strings), compound class qualifiers, and comments. The document contains also comprehensive educational background information on the acid-base processes in non-aqueous media, as well as brief descriptions of the main measurement methods, with focus on the reliability of the data and sources of uncertainty. The full dataset is available at the permanent address https://doi.org/10.5281/zenodo.12608876.
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/223336
url https://hdl.handle.net/2445/223336
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1515/pac-2024-0276
Pure and Applied Chemistry, 2025
https://doi.org/10.1515/pac-2024-0276
dc.rights.none.fl_str_mv (c) International Union of Pure and Applied Chemistry., 2025
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) International Union of Pure and Applied Chemistry., 2025
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv International Union of Pure and Applied Chemistry.
publisher.none.fl_str_mv International Union of Pure and Applied Chemistry.
dc.source.none.fl_str_mv Articles publicats en revistes (Enginyeria Química i Química Analítica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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