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:206
Name:2-tert-butylnaphthalene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C14H16/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
387.76

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

383.5

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

387.75

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

384.1

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

385.78

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
3

experimental value

0.48

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

5.48

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

2.62

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

-11.31

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

Links to External Resources