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:659
Name:butylcyclopentane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C9H18/c1-2-3-6-9-7-4-5-8-9/h9H,2-8H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
308

experimental value

307.08

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

304.02

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

303

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

302.01

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

304.03

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
38.95

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

15.83

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

16.2

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

43.51

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

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