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:164
Name:Vinyl acetate
Description:
Labels:Validation
CAS:108-05-4
InChi Code:InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
73.1

experimental value

73.5

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

Tf: Flash point [°C]

ValueSource or prediction
-8

experimental value

-0.4

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

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