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:766
Name:(9Z)-9-methylheptadec-9-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C18H36/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h16H,4-15,17H2,1-3H3/b18-16-

Properties

FP: Flash point [K]

ValueSource or prediction
373.15

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

402.62

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

401.73

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

409.11

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

396.65

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
66

experimental value

51.06

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

49.66

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

57.99

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

56.76

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