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:141
Name:2-Hexanone
Description:
Labels:Testing
CAS:591-78-6
InChi Code:InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
127.2

experimental value

126.6

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

Tf: Flash point [°C]

ValueSource or prediction
35

experimental value

24.7

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

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