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:288
Name:2-Methallyl chloride
Description:
Labels:Testing
CAS:563-47-3
InChi Code:InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
72.2

experimental value

59.6

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

Tf: Flash point [°C]

ValueSource or prediction
-12

experimental value

-8.1

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

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