Simple Alcohols with the Lowest Normal Boiling Point Using Topological Indices

publication · 2 years ago
by Mikhail Goubko, Oleg Miloserdov (Russian Academy of Sciences)
Instant JChem

We find simple saturated alcohols with the given number of carbon atoms and the minimal normal boiling point. The boiling point is predicted with a weighted sum of the generalized first Zagreb index, the second Zagreb index, the Wiener index for vertex-weighted graphs, and a simple index caring for the degree of a carbon atom being incident to the hydroxyl group. To find extremal alcohol molecules we characterize chemical trees of order n, which minimize the sum of the second Zagreb index and the generalized first Zagreb index, and also build chemical trees, which minimize the Wiener index over all chemical trees with given vertex weights.

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