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:15
Name:trans-1,4-Dimethylcyclohexane
Description:
Labels:Testing
CAS:2207-04-7
InChi Code:InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
119.4

experimental value

115.6

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

Tf: Flash point [°C]

ValueSource or prediction
11.1

experimental value

12

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