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:393
Name:Tripropylene glycol monomethyl ether
Description:
Labels:Testing
CAS:20324-33-8
InChi Code:InChI=1S/C10H22O4/c1-8(5-11)13-7-10(3)14-6-9(2)12-4/h8-11H,5-7H2,1-4H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
243.3

experimental value

281.6

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

Tf: Flash point [°C]

ValueSource or prediction
121

experimental value

137.1

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