10967/158 - QDB Compounds

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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:399
Name:Diallyl phthalate
Description:
Labels:Testing
CAS:131-17-9
InChi Code:InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
298

experimental value

382.1

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

Tf: Flash point [°C]

ValueSource or prediction
165.6

experimental value

166.3

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

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