bpdata: Boiling Point Data
Description
Structures and associated boiling points for 277 molecules, primarily
alkanes and substituted alkanes.format
A data.frame with two columns:
rlll{
[,1] SMILES character Structure in SMILES format
[,2] BP numeric Boiling point in Kelvin
}
The names of the molecules are used as the row namesReferences
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.