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:150
Name:Acetic acid
Description:
Labels:Testing
CAS:64-19-7
InChi Code:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

Properties

Tb: Boiling point [°C]

ValueSource or prediction
117.8

experimental value

108.2

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

Tf: Flash point [°C]

ValueSource or prediction
39

experimental value

33.2

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

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