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:40
Name:m-Vinyltoluene
Description:
Labels:Training
CAS:100-80-1
InChi Code:InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
172.2

experimental value

161.4

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

Tf: Flash point [°C]

ValueSource or prediction
51

experimental value

43.2

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

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