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:668
Name:cycloheptane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2

Properties

FP: Flash point [K]

ValueSource or prediction
267.15

experimental value

275.69

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

283.19

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

273.6

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

288.94

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

280.35

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.79

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

17.55

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

25.89

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

23.23

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

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