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:237
Name:N,N-Dibutylaniline
Description:
Labels:Testing
CAS:613-29-6
InChi Code:InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
269.5

experimental value

300.5

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

Tf: Flash point [°C]

ValueSource or prediction
110

experimental value

137.5

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

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