Registration Dossier
Registration Dossier
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EC number: 204-052-7 | CAS number: 114-70-5
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- experimental study
- 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
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- ACD/I-Lab accepts smiles of test item and predicted data for boiling point 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: Sodium phenylacetate
- IUPAC name: Sodium 2-phenylacetate
- Molecular formula: C8H7NaO2
- Molecular weight: 158.1313 g/mole
- Smiles : c1(ccccc1)CC(=O)[O-].[Na+]
- Inchl: 1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid - Key result
- Boiling pt.:
- 265.5 °C
- Atm. press.:
- 760 mm Hg
- Remarks on result:
- other: no other details available
- Conclusions:
- Based on prediction done by ACD labs Software (v12.1.0.50375), the boiling point of Sodium phenylacetate was predicted to be 265.50 °C, at pressure 760.00 mmHg.
- Executive summary:
Based on prediction done by ACD labs Software (v12.1.0.50375), the boiling point of Sodium phenylacetate was predicted to be 265.50 °C, at pressure 760.00 mmHg.
Reference
Description of key information
Based on prediction done by ACD labs Software (v12.1.0.50375), the boiling point of Sodium phenylacetate was predicted to be 265.50 °C, at pressure 760.00 mmHg.
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 265.5 °C
Additional information
The boiling point of Sodium phenylacetate (Cas no.114 -70 -5) was predicted from different validated models were summarized as follows:
First prediction done by ACD labs Software (v12.1.0.50375), esimated the boiling point of Sodium phenylacetate as
265.50 °C, at pressure 760.00 mmHg.
Other supporting study by DANISH Q(S)AR database, also predicted the the boiling point of Sodium phenylacetate as
266.58 deg C which is much closer to the selected key value.
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