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:174
Name:Methyl butyrate
Description:
Labels:Testing
CAS:623-42-7
InChi Code:InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
102.5

experimental value

101.4

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

Tf: Flash point [°C]

ValueSource or prediction
14

experimental value

14.1

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

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