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Physical & Chemical properties

Density

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Reference
Endpoint:
density, other
Remarks:
Density
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:
Predicted data from ACD/Labs and Scifinder
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of test item and predicted data for density using v12.1.0.50375.
GLP compliance:
not specified
Type of method:
other: predicted data
Specific details on test material used for the study:
Name of the test chemical: 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid
Molecular formula: C16H13NO7S2
Molecular weight: 395.4107 g/mol
Smiles Notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
InChI: 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
Substance Type: Organic
Physical State: Solid
Key result
Type:
density
Density:
1.692 g/cm³
Temp.:
20 °C
Remarks on result:
other: Estimated value is 1.692 ± 0.06 g/cm3
Remarks:
at 760 mmHg
Conclusions:
The density of chemical 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be 1.692 ± 0.06 g/cm3, at 20 °C and 760 mmHg pressure.
Executive summary:

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be 1.692 ± 0.06 g/cm3, at 20 °C and 760 mmHg pressure.

Description of key information

The density of chemical 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be 1.692 ± 0.06 g/cm3, at 20 °C and 760 mmHg pressure.

Key value for chemical safety assessment

Relative density at 20C:
1.692

Additional information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be 1.692 ± 0.06 g/cm3, at 20 °C and 760 mmHg pressure.