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:463
Name:hexyl hexadecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h3-21H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
461.93

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

407.95

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

413.06

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

404.1

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

421.77

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
87

experimental value

93.54

CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values)

86.11

CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values)

91.99

CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values)

89.7

CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values)

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