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:554
Name:octadecanoic acid
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

Properties

FP: Flash point [K]

ValueSource or prediction
305.97

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

407.43

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

433.23

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

422.82

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

392.37

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
61.7

experimental value

72.93

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

70.42

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

72.74

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

73.15

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

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