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:400
Name:Ethyl(o-(ethoxycarbonyl)-benzoyloxyacetate)
Description:
Labels:Training
CAS:84-72-0
InChi Code:InChI=1S/C14H16O6/c1-3-11(12(15)16)20-14(18)10-8-6-5-7-9(10)13(17)19-4-2/h5-8,11H,3-4H2,1-2H3,(H,15,16)/p-1

Properties

Tb: Boiling point [°C]

ValueSource or prediction
453

experimental value

447.3

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

Tf: Flash point [°C]

ValueSource or prediction
185

experimental value

187.1

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