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:231
Name:butyltetralin
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C14H20/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
384.19

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

391.9

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

386.4

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

384.7

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

386.8

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
18

experimental value

15.35

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

15.21

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

15.86

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

15.32

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