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:361
Name:2,4-Dichlorophenol
Description:
Labels:Training
CAS:120-83-2
InChi Code:InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

Properties

Tb: Boiling point [°C]

ValueSource or prediction
209.5

experimental value

233.6

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

Tf: Flash point [°C]

ValueSource or prediction
113.9

experimental value

125.5

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

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