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:1067
Name:4-ethyloctane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-4-7-9-10(6-3)8-5-2/h10H,4-9H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
314

experimental value

311.5

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

312.21

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

314.61

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

313.12

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

312.86

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
42.03

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

39.65

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

43.8

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

50.68

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