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dc.contributor.authorAbraham, M.H.
dc.contributor.authorAcree, W.E. Jr
dc.contributor.authorLiu, Xiangli
dc.date.accessioned2021-03-15T14:14:50Z
dc.date.accessioned2021-03-22T08:55:30Z
dc.date.available2021-03-15T14:14:50Z
dc.date.available2021-03-22T08:55:30Z
dc.date.issued2021-03-01
dc.identifier.citationAbraham MH, Acree, WE Jr and Liu X (2021) Descriptors for adamantane and some of its derivatives. Journal of Molecular Liquids. 325: 114894.en_US
dc.identifier.urihttp://hdl.handle.net/10454/18402
dc.descriptionYesen_US
dc.description.abstractLiterature data on solubilities of adamantane in organic solvents have been used to obtain properties, or descriptors, of adamantane. There is much less data on substituted adamantanes but we have been able to obtain descriptors for some 40 substituted adamantanes. These descriptors can then be used to estimate a wide range of physicochemical, environmental and other properties of the adamantanes. For the first time, the water-solvent partition coefficient and the gas-solvent partition coefficient into a large range of solvents, can be estimated, the latter being equivalent to Henry's Law constants. A variety of other important properties can also be estimated. These include vapor pressures, enthalpies of vaporization and sublimation, partitions from air and from blood into biological tissues, and skin permeability from water. The descriptors themselves are not exceptional. Adamantane itself has a rather low dipolarity, zero hydrogen bond acidity and a very low hydrogen bond basicity, in common with other multicyclic aliphatic compounds. These lead to adamantane being a very hydrophobic compound, as is evident from our estimated water-octanol partition coefficient.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1016/j.molliq.2020.114894en_US
dc.rights© 2021 Elsevier. Reproduced in accordance with the publisher's self-archiving policy. This manuscript version is made available under the CC-BY-NC-ND 4.0 license (https://creativecommons.org/licenses/by-nc-nd/4.0/)en_US
dc.subjectAdamantaneen_US
dc.subjectWater-solvent partition coefficientsen_US
dc.subjectGas-solvent partition coefficientsen_US
dc.subjectSolubilitiesen_US
dc.subjectLinear free energy equationen_US
dc.titleDescriptors for adamantane and some of its derivativesen_US
dc.status.refereedYesen_US
dc.date.Accepted2020-11-25
dc.date.application2020-12-24
dc.typeArticleen_US
dc.date.EndofEmbargo2021-12-24
dc.type.versionAccepted manuscripten_US
dc.description.publicnotesThe full-text of this article will be released for public view at the end of the publisher embargo on 24 Dec 2021.
dc.date.updated2021-03-15T14:14:57Z
refterms.dateFOA2021-03-22T08:56:53Z
dc.openaccess.statusGreenen_US


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