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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
Reference:
Composition 0
Composition 0
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 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H- pyrazole-3-carboxylic acid
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula : C18H16N4O12S3
- Molecular weight : 576.538 g/mol
- Smiles notation : O=C(O)C1=NN(C(=O)[C@@H]1\N=N\c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
- InChl : 1S/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)/b20-19+
- 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 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]- 1-(4-sulphophenyl) -1H-pyrazole-3-carboxylic acid 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 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted.

The melting point of 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was estimated to be 349.84 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]- 1-(4-sulphophenyl) -1H-pyrazole-3-carboxylic acid 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 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted.

The melting point of 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was estimated to be 349.84 ˚C.