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:803
Name:3,3-dimethylbut-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
245.15

experimental value

241.23

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

231.06

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

245.26

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

238.46

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

239

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
13.92

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

3.99

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

8.67

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

11.88

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

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