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:185
Name:Butyl propionate
Description:
Labels:Validation
CAS:590-01-2
InChi Code:InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
146.8

experimental value

150.8

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

Tf: Flash point [°C]

ValueSource or prediction
32

experimental value

40.6

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

Links to External Resources