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:44
Name:3,3-dimethylbutan-1-ol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
321.15

experimental value

330.02

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

315.93

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

330.96

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

319.62

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

324.13

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
21.97

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

5.84

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

13.03

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

27.71

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

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