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:337
Name:Acetone cyanhydrin
Description:
Labels:Training
CAS:75-86-5
InChi Code:InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
209

experimental value

190.3

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

Tf: Flash point [°C]

ValueSource or prediction
74

experimental value

79

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