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:38
Name:3-methylheptan-3-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
327

experimental value

327.35

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

339.62

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

331.27

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

345.99

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

336.05

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
25.88

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

17.06

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

28.16

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

26.63

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