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:212
Name:2(S)-phenyloctane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C14H22/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
367.91

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

366.01

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

375.07

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

370.28

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

369.82

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
33

experimental value

33.27

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

33.1

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

33.22

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

34.76

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