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:265
Name:tert-butylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
333.15

experimental value

315.42

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

313.18

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

320.76

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

315.56

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

316.24

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
-1

experimental value

-0.73

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

-0.64

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

1.88

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

3.63

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

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