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:227
Name:2,3-Dimethylaniline
Description:
Labels:Validation
CAS:87-59-2
InChi Code:InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
221.5

experimental value

186.8

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

Tf: Flash point [°C]

ValueSource or prediction
97

experimental value

59.9

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

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