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:345
Name:1,4-Butanediol
Description:
Labels:Testing
CAS:110-63-4
InChi Code:InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

Properties

Tb: Boiling point [°C]

ValueSource or prediction
230

experimental value

203.6

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

Tf: Flash point [°C]

ValueSource or prediction
121.1

experimental value

105.6

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

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