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:51
Name:p-Cymene
Description:
Labels:Testing
CAS:99-87-6
InChi Code:InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
177.3

experimental value

179.1

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

Tf: Flash point [°C]

ValueSource or prediction
47

experimental value

54

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

Links to External Resources