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:387
Name:Octanoyl chloride
Description:
Labels:Testing
CAS:111-64-8
InChi Code:InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
196

experimental value

214.9

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

Tf: Flash point [°C]

ValueSource or prediction
82

experimental value

90.9

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

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