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:391
Name:Dibutoxymethane
Description:
Labels:Training
CAS:2568-90-3
InChi Code:InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
177

experimental value

183.7

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

Tf: Flash point [°C]

ValueSource or prediction
60

experimental value

59.2

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