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Descriptors for Pentane-2,4-dione and Its Derivatives

Abraham, MH; Acree, WE; (2017) Descriptors for Pentane-2,4-dione and Its Derivatives. Journal of Solution Chemistry , 46 (8) pp. 1625-1638. 10.1007/s10953-017-0667-y. Green open access

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Abstract

We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity. In contrast 1,1,1-trifluoropentane-2,4-dione and hexafluoropentan-2,4-dione have significant hydrogen bond acidities.

Type: Article
Title: Descriptors for Pentane-2,4-dione and Its Derivatives
Open access status: An open access version is available from UCL Discovery
DOI: 10.1007/s10953-017-0667-y
Publisher version: https://doi.org/10.1007/s10953-017-0667-y
Language: English
Additional information: Copyright © The Author(s) 2017. Open Access: This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Keywords: Pentane-2,4-dione, Partition coefficients, Absolv descriptors, Acetylacetone, Linear free energy relationships
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10041643
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