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:155
Name:Pentanoic acid
Description:
Labels:Validation
CAS:109-52-4
InChi Code:InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

Properties

Tb: Boiling point [°C]

ValueSource or prediction
185.5

experimental value

188.6

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

Tf: Flash point [°C]

ValueSource or prediction
88

experimental value

80

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

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