10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

Compound

ID:24
Name:2-methylpropan-2-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
284.26

experimental value

281.75

FP_PLS-MD: PLS-MD model for flash point (Training set)

290.21

FP_SVM-GD: SVM-GD model for flash point (Training set)

290.7

FP_NN-MD: NN-MD model for flash point (Training set)

292.5

FP_NN-GD: NN-GD model for flash point (Training set)

288.79

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
18.64

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

0.34

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

-12.75

CN_NN-MD: NN-MD model for cetane number (Prediction set)

33.86

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)

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