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:191
Name:Ethyl benzoate
Description:
Labels:Validation
CAS:93-89-0
InChi Code:InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
212.9

experimental value

220.6

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

Tf: Flash point [°C]

ValueSource or prediction
88

experimental value

83.3

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

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