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:376
Name:2-Chlorobenzotrifluoride
Description:
Labels:Training
CAS:88-16-4
InChi Code:InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H

Properties

Tb: Boiling point [°C]

ValueSource or prediction
152.1

experimental value

147.7

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

Tf: Flash point [°C]

ValueSource or prediction
59

experimental value

65.3

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

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