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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
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 test material: Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C34H24CrN8O6.Li
- Molecular weight: 699.5506 g/mole
- Smiles :[Li+].CC1=NN(C(=O)C1\2[Cr-]3(OC(=O)c4c(cccc4)/N=N/C35C(=O)N(N=C5C)c6ccccc6)OC(=O)c7c(cccc7)/N=N2)c8ccccc8
- Inchl: 1S/2C17H13N4O3.Cr.Li/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;;/h2*2-10H,1H3,(H,23,24);;/q;;2*+1/ p-2/b2*19-18+;;
- Substance type: Organic
- Physical state: Solid
Key result
Type:
density
Density:
1.56 g/cm³
Remarks on result:
other: Estimated value is 1.56 ± 0.1 g/cm3
Conclusions:
The density of chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo] benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) was estimated to be 1.56 ± 0.1 g/cm3
Executive summary:

Based on prediction done using ACD/I-Lab 2.0, the density of chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) was estimated to be 1.56 ± 0.1 g/cm3.

Description of key information

The density of chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo] benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) was estimated to be 1.56 ± 0.1 g/cm3

Key value for chemical safety assessment

Relative density at 20C:
1.56

Additional information

Based on prediction done using ACD/I-Lab 2.0, the density of chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) was estimated to be 1.56 ± 0.1 g/cm3.