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:907
Name:(9R,10S)-dipropyloctadecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C24H50/c1-5-9-11-13-15-17-21-23(19-7-3)24(20-8-4)22-18-16-14-12-10-6-2/h23-24H,5-22H2,1-4H3/t23-,24+

Properties

FP: Flash point [K]

ValueSource or prediction
420.5

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

475.64

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

432.34

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

450.64

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

444.78

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
47

experimental value

55.74

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

46.75

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

46.66

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

47.17

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