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:389
Name:2-Butoxyethyl acetate
Description:
Labels:Validation
CAS:112-07-2
InChi Code:InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
188

experimental value

194

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

Tf: Flash point [°C]

ValueSource or prediction
71

experimental value

68.4

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

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