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:195
Name:Isopropyl benzoate
Description:
Labels:Testing
CAS:939-48-0
InChi Code:InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
219

experimental value

236.9

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

Tf: Flash point [°C]

ValueSource or prediction
98.9

experimental value

92.2

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

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