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:904
Name:(9R,10R)-dimethyloctadecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C20H42/c1-5-7-9-11-13-15-17-19(3)20(4)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
416.39

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

439.57

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

428.31

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

427.31

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

427.88

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
59

experimental value

59.23

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

48.85

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

51.87

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

59.74

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