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:330
Name:1-Amino-2-propanol
Description:
Labels:Testing
CAS:78-96-6
InChi Code:InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
160

experimental value

140.2

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

Tf: Flash point [°C]

ValueSource or prediction
77.2

experimental value

49.2

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

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