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:333
Name:2,3-Butadione
Description:
Labels:Testing
CAS:431-03-8
InChi Code:InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
87

experimental value

129.9

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

Tf: Flash point [°C]

ValueSource or prediction
26.7

experimental value

34.2

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

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