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:163
Name:Methyl acetate
Description:
Labels:Training
CAS:79-20-9
InChi Code:InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
56.3

experimental value

46.9

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

Tf: Flash point [°C]

ValueSource or prediction
-10

experimental value

-14.1

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

Links to External Resources