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:194
Name:1,4-diphenylbenzene
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

Properties

FP: Flash point [K]

ValueSource or prediction
480

experimental value

464.58

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

462.2

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

447.93

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

457.93

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

458.16

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
8.21

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

1.68

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

-6.22

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

11

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

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