Structures and associated boiling points for 277 molecules, primarily
alkanes and substituted alkanes.
Usage
bpdata
Arguments
Format
A data.frame with two columns:
[,1]
SMILES
character
Structure in SMILES format
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.