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:35
Name:Toluene
Description:
Labels:Validation
CAS:108-88-3
InChi Code:InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
110.6

experimental value

114.6

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

Tf: Flash point [°C]

ValueSource or prediction
4

experimental value

15.7

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

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