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:28
Name:Tetradecane
Description:
Labels:Training
CAS:629-59-4
InChi Code:InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
253.6

experimental value

245.9

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

Tf: Flash point [°C]

ValueSource or prediction
100

experimental value

98.7

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

Links to External Resources