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:395
Name:2-Chloro-4-t-pentylphenyl methyl ether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H17ClO/c1-5-12(2,3)9-6-7-11(14-4)10(13)8-9/h6-8H,5H2,1-4H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
273

experimental value

266.6

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

Tf: Flash point [°C]

ValueSource or prediction
110

experimental value

129

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