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:126
Name:Crotonaldehyde
Description:
Labels:Testing
CAS:123-73-9
InChi Code:InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

Properties

Tb: Boiling point [°C]

ValueSource or prediction
104

experimental value

71

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

Tf: Flash point [°C]

ValueSource or prediction
13

experimental value

-10.3

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