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:382
Name:Phenacyl chloride
Description:
Labels:Training
CAS:532-27-4
InChi Code:InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
244.5

experimental value

242.2

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

Tf: Flash point [°C]

ValueSource or prediction
118

experimental value

105.9

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

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