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:815
Name:7(S)-7-butyltridec-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C17H34/c1-4-7-10-12-15-17(14-9-6-3)16-13-11-8-5-2/h4,17H,1,5-16H2,2-3H3/t17-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
369.31

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

401.76

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

399.99

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

395.64

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

391.67

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
36

experimental value

66.92

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

52.65

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

50.1

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

43.64

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