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:169
Name:1,1-diphenylethane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
402.04

experimental value

391.17

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

399.04

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

394.96

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

394.16

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

394.83

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
9.07

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

10.03

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

-3.84

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

8.78

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

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