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:300
Name:Chlorocyclohexane
Description:
Labels:Testing
CAS:542-18-7
InChi Code:InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
143.3

experimental value

116

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

Tf: Flash point [°C]

ValueSource or prediction
32

experimental value

24.8

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

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