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    Descriptors for vitamin K3 (menadione): calculation of biological and physicochemical properties

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    Accepted manuscript (189.4Kb)
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    Publication date
    2021-05
    Author
    Liu, Xiangli
    Abraham, M.H.
    Acree, W.E.
    Keyword
    Vitamin K3
    Menadione
    2-methyl-1,4-naphthoquinone
    Abraham descriptors
    Solubility
    Linear free energy relationships
    Partitions
    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.
    Peer-Reviewed
    Yes
    Open Access status
    Green
    
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    Abstract
    We have used literature values for the solubility of vitamin K3 in organic solvents to obtain Abraham descriptorsfor vitamin K3. Although these descriptors themselves are not exceptional in any way, when combined withequations that we have already set out, they lead to the prediction of important properties of vitamin K3.These include the vapor pressure and heat of sublimation (necessary for the analysis of data on the concentrationof vitamin K3 in ambient air), and the partitions air-water, air-blood, air-lung, air-fat, air-skin, water-lipid, water-membrane, water-skin, as well as permeation from water through skin. Values of the partitions into biologicalphases are all quite large by comparison to those for organic compounds in general.
    URI
    http://hdl.handle.net/10454/18407
    Version
    Accepted manuscript
    Citation
    Liu X, Abraham MH and Acree WE (2021) Descriptors for vitamin K3 (menadione); calculation of biological and physicochemical properties. Journal of Molecular Liquids, 330: 115707.
    Link to publisher’s version
    https://doi.org/10.1016/j.molliq.2021.115707
    Type
    Article
    Collections
    Life Sciences Publications

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