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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
Reference:
Composition 0
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid
- IUPAC name: 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid
- Molecular formula: C17H14N2O8S2
- Molecular weight: 438.4356 g/mole
- Smiles : c1cc(cc(c1)N)C(=O)Nc2ccc(c3c2c(cc(c3)S(=O)(=O)O)O)S(=O)(=O)O
- Inchl: 1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
- Substance type: Organic
- Physical state: Solid
Key result
Type:
density
Density:
1.763 g/cm³
Temp.:
20 °C
Remarks on result:
other: Estimated value is 1.763 ± 0.06 g/cm3
Remarks:
at 760 mmHg
Conclusions:
The density of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 1.763 ± 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-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene -1,7-disulphonic acid was estimated to be 1.763 ± 0.06 g/cm3 at 20 °C and 760 mmHg pressure.

Description of key information

The density of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 1.763 ± 0.06 g/cm3 at 20 °C and 760 mmHg pressure.

Key value for chemical safety assessment

Relative density at 20C:
1.763

Additional information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene -1,7-disulphonic acid was estimated to be 1.763 ± 0.06 g/cm3 at 20 °C and 760 mmHg pressure.