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:145
Name:(3R,6S)-dimethyl-3-(beta-naphthyl)octane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C19H26/c1-5-15(3)14-19(4,6-2)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,15H,5-6,14H2,1-4H3/t15-,19+/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
455.61

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

407.45

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

424.92

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

423.09

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

427.77

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
18

experimental value

18.2

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

17.91

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

15.45

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

16.34

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