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:991
Name:2,7-dimethyl-(4R,5R)-diethyloctane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C14H30/c1-7-13(9-11(3)4)14(8-2)10-12(5)6/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
357.3

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

353.84

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

364.06

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

356.81

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

357.99

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
39

experimental value

46.87

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

28.55

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

39.78

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

41.73

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