Classical Barbiturates are formed by
substituting one or both hydrogen atoms at the 5-position with alkyl, aryl,
and/or alicyclic groups.
In this study, a previously develop ed UPPER (Unified Physicochemical Property
Estimation Relationships) approach is applied to predict the melting points and
aqueous solubilities of a series of barbiturates.
The descriptors from a previously developed
UPPER model on hydrocarbons are used to generate new descriptors for
barbiturate ring using multiple linear regression analysis. Melting points can
be predicted solely from additive enthalpic and non-additive entropic
descriptors.
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