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:139
Name:Cyclohexanone
Description:
Labels:Training
CAS:108-94-1
InChi Code:InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
156

experimental value

132.6

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

Tf: Flash point [°C]

ValueSource or prediction
44

experimental value

25.3

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

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