bpdata {rcdk} | R Documentation |
Structures and associated boiling points for 277 molecules, primarily alkanes and substituted alkanes.
bpdata
A data.frame
with two columns:
[,1] | SMILES | character | Structure in SMILES format |
[,2] | BP | numeric | 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.