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:87
Name:methanol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/CH4O/c1-2/h2H,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
284

experimental value

273.13

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

271.43

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

269.57

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

263.36

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

269.37

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
3

experimental value

7.17

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

-2.75

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

-25.67

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

16.27

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

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