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:148
Name:1-butylnaphthalene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C14H16/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-6,8-11H,2-3,7H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
389.22

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

391.52

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

390.67

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

390.18

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

390.4

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
6

experimental value

5.74

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

5.36

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

6.5

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

6.63

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

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