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:25
Name:Dodecane
Description:
Labels:Training
CAS:112-40-3
InChi Code:InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
216.3

experimental value

208.1

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

Tf: Flash point [°C]

ValueSource or prediction
71

experimental value

71.7

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

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