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:956
Name:2,3-dimethylheptane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
288

experimental value

295.25

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

291.06

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

294.23

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

289.62

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

292.54

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
29.19

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

26.79

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

39.25

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

32.65

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