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:159
Name:1-methyl-2-ethenylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3

Properties

FP: Flash point [K]

ValueSource or prediction
320.15

experimental value

317.69

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

318.34

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

317.39

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

311.81

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

316.31

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
1.53

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

4.09

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

-0.52

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

0.4

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