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:128
Name:Butyraldehyde
Description:
Labels:Validation
CAS:123-72-8
InChi Code:InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
74.8

experimental value

71

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

Tf: Flash point [°C]

ValueSource or prediction
-6.7

experimental value

-10.3

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

Links to External Resources