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:71
Name:t-Butyl alcohol
Description:
Labels:Validation
CAS:75-65-0
InChi Code:InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
81.5

experimental value

91.9

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

Tf: Flash point [°C]

ValueSource or prediction
11

experimental value

19

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

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