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:8
Name:2,2-Dimethylbutane
Description:
Labels:Validation
CAS:75-83-2
InChi Code:InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
49.7

experimental value

55.2

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

Tf: Flash point [°C]

ValueSource or prediction
-48

experimental value

-23.8

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

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