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:1140
Name:isopentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
217.15

experimental value

228.19

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

229.08

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

228.69

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

230.89

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

229.22

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
27.13

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

47.57

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

51.85

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

26.64

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

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