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:262
Name:sec-(S)-butylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
319.43

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

315.71

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

323.63

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

317.97

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

319.19

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
6

experimental value

17.83

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

19.72

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

12.58

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

9.74

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