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:129
Name:tridecan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
394

experimental value

408.76

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

401.23

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

390.2

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

417.53

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

404.43

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
63.73

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

62.45

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

62.33

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

48.65

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

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