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:290
Name:4-ethylphenol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
373.15

experimental value

367.43

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

368.96

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

366.83

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

369.12

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

368.08

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
15.81

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

-1.8

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

-0.28

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

25.57

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

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