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:140
Name:4-Methyl-3-penten-2-one
Description:
Labels:Validation
CAS:141-79-7
InChi Code:InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
129.8

experimental value

119.5

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

Tf: Flash point [°C]

ValueSource or prediction
31

experimental value

20.5

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

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