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:4
Name:1,4-Hexadiene
Description:
Labels:Training
CAS:592-45-0
InChi Code:InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

Properties

Tb: Boiling point [°C]

ValueSource or prediction
66.1

experimental value

73.1

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

Tf: Flash point [°C]

ValueSource or prediction
-21.1

experimental value

-13.4

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

Links to External Resources