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:191
Name:1,4-diisopropylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
349

experimental value

347.03

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

340.42

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

344.87

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

341.48

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

343.45

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
-7.74

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

6.48

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

2.12

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

4.84

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

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