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- W2914182011 abstract "The literature data on solubilities and water–solvent partition coefficients have been used to obtain properties or “Absolv descriptors” for zwitterionic α-aminoacids: glycine, α-alanine (α-aminopropanoic acid), α-aminobutanoic acid, norvaline (α-aminopentanoic acid), norleucine (α-aminohexanoic acid), valine (α-amino-3-methylbutanoic acid), leucine (α-amino-4-methylpentanoic acid), and α-phenylalanine. Together with equations that we have previously constructed, these descriptors can be used to estimate further solubilities and partition coefficients in a variety of organic solvents and in water–methanol and water–ethanol mixtures. It is shown that equations for neutral solutes are inadequate for the description of solubilities and partition coefficients for these α-aminoacids, and our equations developed for use with both neutral and ionic solutes must be used. The Absolv descriptors include those for hydrogen-bond acidity, A, and hydrogen-bond basicity, B. We find that both of these descriptors are far smaller in value than those for compounds that contain the corresponding ionic groups. Thus, A for α-alanine is 0.28, but A for the ethylammonium cation is 1.31; B for α-alanine is 0.83, and yet B for the acetate anion is no less than 2.93. The additional descriptors that we developed for equations that involve ions, J+ and J–, are very significant for the α-aminoacids, although numerically smaller than for ionic species such as EtNH3+ and CH3CO2–." @default.
- W2914182011 created "2019-02-21" @default.
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- W2914182011 date "2019-02-08" @default.
- W2914182011 modified "2023-10-11" @default.
- W2914182011 title "Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity" @default.
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- W2914182011 doi "https://doi.org/10.1021/acsomega.8b03242" @default.
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