bpdata {rcdk}R Documentation

Boiling Point Data

Description

Structures and associated boiling points for 277 molecules, primarily alkanes and substituted alkanes.

Usage

bpdata

Format

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

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.


[Package rcdk version 2.9.2 Index]