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:139
Name:(1Z)-prop-1-enylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2-

Properties

FP: Flash point [K]

ValueSource or prediction
311

experimental value

315.2

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

313.48

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

314.49

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

313.92

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

314.28

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
5.91

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

2.17

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

-2.15

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

-3.78

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