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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Surface tension

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
surface tension
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:
Estimated data from ACD Labs.
Qualifier:
according to guideline
Guideline:
other: Estimated data
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid and estimated data for surface tension using v12.1.0.50375.
GLP compliance:
not specified
Type of method:
other: Estimated data
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
Surface tension:
0.09 N/m
Remarks on result:
other: no other details available
Conclusions:
Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.
Executive summary:

Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.

Description of key information

Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.

Key value for chemical safety assessment

Surface tension:
0.09

Additional information

Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.