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:383
Name:Methyl salicylate
Description:
Labels:Validation
CAS:119-36-8
InChi Code:InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
223.3

experimental value

235.7

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

Tf: Flash point [°C]

ValueSource or prediction
96

experimental value

109.4

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

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