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:316
Name:1-Chlorooctane
Description:
Labels:Training
CAS:111-85-3
InChi Code:InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
181.5

experimental value

163.4

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

Tf: Flash point [°C]

ValueSource or prediction
70

experimental value

53.7

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

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