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:245
Name:n-dodecylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
414

experimental value

408.55

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

412.22

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

409.19

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

424.83

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

413.7

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
68

experimental value

66.72

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

65.14

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

61.66

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

50.95

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

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