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:892
Name:(4R,5S)-diethyloctane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3/t11-,12+

Properties

FP: Flash point [K]

ValueSource or prediction
338.17

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

336.14

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

344.27

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

339.86

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

339.6

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
20

experimental value

41.35

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

33.17

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

44.04

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

44.32

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