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:231
Name:Diisobutylamine
Description:
Labels:Testing
CAS:110-96-3
InChi Code:InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
139.5

experimental value

167.4

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

Tf: Flash point [°C]

ValueSource or prediction
29

experimental value

53.9

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

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