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:970
Name:2,3(R)-dimethylpentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
262.23

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

258.02

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

259.91

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

257.2

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

259.34

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
21

experimental value

21.27

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

21.55

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

30.19

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

24.41

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