Registration Dossier
Registration Dossier
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EC number: 943-289-7 | CAS number: -
Boiling point
Administrative data
Link to relevant study record(s)
Description of key information
Endothermic effetc: 25 - 190 °C
Decomposition: between 247 and 361 °C (onset at 264.3 °C; enthalpy = 82.0 J/g).
Key value for chemical safety assessment
Additional information
Direct Blue 080:1 is a multiconstituent substance composed by the acidic and the sodium salt forms of the same structure (58.44 % and 13.55 % of the substance respectively). EPI Suite v4.10 has been used in order to compare the two structures. The two results, derived from estimation of melting point by means of MPBPVP v1.43, are very similar (1472 °C for the sodium salt and 1387.89 °C for the acidic form) due to the great similarity between the two molecules.
Considering the great similarity of the molecules, the composition of the substance and the results of the estimation with EPI Suite v4.10, Direct Blue 080:1 is expected to release water/solvent by imbition/cristallization between 25 and 190 °C, followed by an decomposition between 247 and 361 °C (onset at 264.3 °C; enthalpy 82.0 J/g).
The smile notations used for the estimations are:
Sodium salt
O=S(=O)(O[Na])c2ccc3c1N=Nc4ccc(cc4O[Cu]Oc1c(cc3c2)S(=O)(=O)O[Na])c5ccc6N=Nc7c(O[Cu]Oc6c5)c(cc8cc(ccc78)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
Acidic Form
O=S(=O)(O)c2ccc3c1N=Nc4ccc(cc4O[Cu]Oc1c(cc3c2)S(=O)(=O)O)c5ccc6N=Nc7c(O[Cu]Oc6c5)c(cc8cc(ccc78)S(=O)(=O)O)S(=O)(=O)O
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