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:46
Name:Tetralin
Description:
Labels:Training
CAS:119-64-2
InChi Code:InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
207.6

experimental value

191.5

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

Tf: Flash point [°C]

ValueSource or prediction
71

experimental value

61.6

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

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