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:95
Name:2-Naphtol
Description:
Labels:Validation
CAS:135-19-3
InChi Code:InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

Properties

Tb: Boiling point [°C]

ValueSource or prediction
296

experimental value

243.1

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

Tf: Flash point [°C]

ValueSource or prediction
153

experimental value

114.5

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