10967/180 - QDB Compounds

QsarDB Repository

Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.

Compound

ID:115
Name:1,3,5-trimethylbenzene
Description:
Labels:Training
CAS:108-67-8
InChi Code:InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.88

experimental value

-0.17

Eq1: Full Model (Training set)

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