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:1072
Name:4-methylnonane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
311

experimental value

312.1

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

312.21

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

315.21

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

313.12

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

313.16

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)

40.95

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

46.26

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

50.92

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