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:204
Name:Pentanenitrile
Description:
Labels:Testing
CAS:110-59-8
InChi Code:InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
141.3

experimental value

142.5

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

Tf: Flash point [°C]

ValueSource or prediction
40.6

experimental value

30

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

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