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:316
Name:phenylmethanol
Description:
Labels:Aromatics, (Oxygenates)
CAS:
InChi Code:InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Properties

FP: Flash point [K]

ValueSource or prediction
374

experimental value

361.31

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

357.92

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

365.83

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

361.29

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

361.59

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
11.86

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

-1.37

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

-6.4

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

43.33

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

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