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:77
Name:hexadecan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
440.97

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

427.35

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

401.89

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

446.9

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

429.28

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
73

experimental value

76.02

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

74.48

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

74.84

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

50.99

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

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