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:102
Name:octan-2-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
358

experimental value

337.87

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

344.82

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

343.89

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

349.33

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

343.98

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.66

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

25.43

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

33.65

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

25.19

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

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