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:464
Name:hexyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
330

experimental value

344.68

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

325.35

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

330.65

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

325.93

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

331.65

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
36.56

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

14.72

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

23.84

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

35.95

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

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