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:46
Name:5-methylheptan-3-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
327

experimental value

338.8

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

334.51

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

332.57

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

342.67

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

337.13

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
17.23

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

20.54

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

19.69

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

26.39

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