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:793
Name:3-ethylhex-1-ene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h5,8H,2,4,6-7H2,1,3H3

Properties

FP: Flash point [K]

ValueSource or prediction
274

experimental value

273.4

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

272.21

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

281.83

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

272.58

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

275

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
30.32

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

30.06

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

26.92

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

36.71

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