10967/158 - QDB Compounds

QsarDB Repository

Tetteh, J.; Suzuki, T.; Metcalfe, E.; Howells, S. Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. J. Chem. Inf. Model. 1999, 39, 491-507.

Compound

ID:1
Name:Isoprene
Description:
Labels:Training
CAS:78-79-5
InChi Code:InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
34.1

experimental value

40.2

Tab7_Tb: RBF-NN model for diverse chemicals (Training set)

Tf: Flash point [°C]

ValueSource or prediction
-54

experimental value

-32.5

Tab7_Tf: RBF-NN model for diverse chemicals (Training set)

Links to External Resources