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:789
Name:2,4,4-trimethylpent-2-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3

Properties

FP: Flash point [K]

ValueSource or prediction
272.15

experimental value

263.84

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

274.74

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

271.01

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

283.3

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

273.22

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
5.68

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

7.45

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

7.15

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

18.13

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

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