Description

A dataset containing the structures and associated boiling points for 277 molecules, primarily alkanes and substituted alkanes.

Usage

Format

A data frame with 277 rows and 2 columns.:

SMILES

Structure in SMILES format

BP

Boiling point in Kelvin

The names of the molecules are used as the row names.

References

Goll, E.S. and Jurs, P.C.; "Prediction of the Normal Boiling Points of Organic Compounds From Molecular Structures with a Computational Neural Network Model", J. Chem. Inf. Comput. Sci., 1999, 39, 974-983.