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:239
Name:indane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

Properties

FP: Flash point [K]

ValueSource or prediction
321.65

experimental value

328.37

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

328.93

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

322.43

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

324.8

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

326.14

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
9.66

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

8.32

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

6.02

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

10.02

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

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