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Physical & Chemical properties

Melting point / freezing point

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Reference
Endpoint:
melting point/freezing point
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling database developed by USEPA
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]- 5,6-dihydronaphthalene-1,3-disulfonate
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of test material : aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate
- Molecular formula : C20H11AlN2O10S3
- Molecular weight : 562.491 g/mol
- Smiles notation : S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChl : 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
- Substance type: Organic
- Physical state : Solid
Key result
Melting / freezing pt.:
349.84 °C
Decomposition:
no
Sublimation:
no
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43,the melting point of aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]- 5,6-dihydronaphthalene-1,3-disulfonate was estimated to be 349.84 Deg C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was predicted.

The melting point of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 349.84 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43,the melting point of  aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]- 5,6 -dihydronaphthalene-1,3 -disulfonate was  estimated to be 349.84 Deg C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
349.84 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was predicted.

The melting point of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 349.84 ˚C.