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:624
Name:1,1-dimethylcyclopentane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
257

experimental value

260.35

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

264.77

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

268.77

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

267.63

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

265.38

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
27.76

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

13.85

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

10.15

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

34.94

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

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