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:236
Name:ethylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
288.15

experimental value

295.14

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

294.69

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

296.16

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

297.75

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

295.94

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
8

experimental value

-3.7

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

10.55

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

4.28

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

-0.52

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

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