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:1063
Name:4-ethyl-3-methylheptane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-5-8-10(7-3)9(4)6-2/h9-10H,5-8H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
314

experimental value

312.41

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

306.74

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

309.22

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

306.18

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

308.63

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
33.3

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

32.28

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

39.38

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

32.8

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