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:1147
Name:n-heptane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
269

experimental value

267.83

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

270.4

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

267.06

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

269

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

268.58

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
55

experimental value

53.94

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

54.12

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

53.61

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

40.9

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

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