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:669
Name:cyclohexa-1,3-diene
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

Properties

FP: Flash point [K]

ValueSource or prediction
257

experimental value

259.54

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

269.84

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

261.35

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

272.03

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

265.69

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
21.05

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

27.85

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

13.9

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

17.2

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