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:314
Name:nonylphenol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
411

experimental value

405.02

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

392.25

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

420.61

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

427.48

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

411.33

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
33.45

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

18.64

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

31.94

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

50.62

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