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:309
Name:o-Fluorotoluene
Description:
Labels:Testing
CAS:95-52-3
InChi Code:InChI=1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
114.4

experimental value

113.4

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

Tf: Flash point [°C]

ValueSource or prediction
12.8

experimental value

21.3

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

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