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:409
Name:dodecyl tetradecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C26H52O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2/h3-25H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
421.57

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

396.04

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

397.19

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

401.15

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

404

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
74

experimental value

106.95

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

92.18

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

102.05

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

115.5

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

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