A dataset containing the structures and associated boiling points for 277 molecules, primarily alkanes and substituted alkanes.
bpdataA data frame with 277 rows and 2 columns.:
Structure in SMILES format
Boiling point in Kelvin
The names of the molecules are used as the row names.
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.