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:323
Name:2-Chloropropanol
Description:
Labels:Validation
CAS:78-89-7
InChi Code:InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
133.5

experimental value

125.4

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

Tf: Flash point [°C]

ValueSource or prediction
51.7

experimental value

51.3

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