Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 213 | |
|---|---|---|
| Name: | 1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2',3,3',4,4',6,6'-octaBDE | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H |
Properties
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 206 |
experimental value |
| 209.546 |
Tab2.Model_10: BFR melting point (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 6.77 |
experimental value |
| 6.9016 |
Tab2.Model_11: BFR vapor pressure (Training set) |