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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:
no
Type of method:
other: predicted data
Specific details on test material used for the study:
Name of the test chemical: 4-[[5-(anilino)carbonyl-2-methoxyphenyl]azo]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
IUPAC name: 3-hydroxy-4-{[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl}-N-(3-nitrophenyl)-2-naphthamide
Common Name: C. I Pigment Red 31
Molecular formula: C31 H23 N5 O6
Molecular weight: 561.56 g/mol
SMILES notation: C(=O)(c1c(O)c(N=Nc2c(OC)ccc(C(=O)Nc3ccccc3)c2)c2c(cccc2)c1)Nc1cc(N(=O)=O)ccc1
InChI: 1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39) 33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39)/b35-34+
Substance type: Organic
Physical state: Solid Powder
Key result
Type:
density
Density:
1.37 g/cm³
Temp.:
20 °C
Remarks on result:
other: Estimated value is 1.37 ± 0.1 g/cm3
Remarks:
760 mmHg pressure
Conclusions:
Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of test chemical was estimated to be 1.37 ± 0.1 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 test chemical was estimated to be 1.37 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.

Description of key information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of test chemical was estimated to be 1.37 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.

Key value for chemical safety assessment

Additional information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of test chemical was estimated to be 1.37 ± 0.1 g/cm3 at 20 °C and 760 mmHg pressure.