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

Liu, Xiangli
; 
Abraham, M.H.
; 
Acree, W.E.
Publication Date
2021-05
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Keywords
Vitamin K3, Menadione, 2-methyl-1, 4-naphthoquinone, Abraham descriptors, Solubility, Linear free energy relationships, Partitions
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© 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.
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Yes
Open Access status
openAccess
Accepted for publication
2021-02-16
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Life Sciences Publications
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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.
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Link to Version of Record
https://doi.org/10.1016/j.molliq.2021.115707
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Article
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