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:92
Name:nonan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
353

experimental value

366.3

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

365.18

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

362.79

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

368.49

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

365.69

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
45.3

experimental value

41.21

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

42.63

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

44.13

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

59.76

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

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