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:93
Name:p-Cresol
Description:
Labels:Testing
CAS:106-44-5
InChi Code:InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
201.9

experimental value

188.7

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

Tf: Flash point [°C]

ValueSource or prediction
86

experimental value

75.2

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

Links to External Resources