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:47
Name:8-methylnonan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
377.59

experimental value

407.35

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

365.09

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

370.12

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

374.61

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

379.29

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
32.67

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

56.18

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

56.9

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

51.91

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

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