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:58
Name:1-Phenyloctane
Description:
Labels:Training
CAS:2189-60-8
InChi Code:InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
262

experimental value

273

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

Tf: Flash point [°C]

ValueSource or prediction
107

experimental value

114.9

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

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