Registration Dossier
Registration Dossier
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EC number: 203-124-5 | CAS number: 103-56-0
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Data is from modelling database
- Justification for type of information:
- Data is from modelling database developed by US-EPA
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- OPERA V1.02 (OPEn (quantitative) structure-activity Relationship Application) and NICEATM (QSAR) models were used to predict the freezing point of test chemical cinnamyl propionate.
- GLP compliance:
- not specified
- Type of method:
- other: Estimated data from modelling database
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): cinnamyl propionate
- Name (IUPAC): (2E)-3-phenylprop-2-en-1-yl propanoate
- Molecular formula: C12H14O2
- Molecular weight: 190.241 g/mol
- Smiles notation: c1(\C=C\COC(CC)=O)ccccc1
- InChl: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
- Substance type: Organic
-Physical state: colourless-pale yellow liquid - Key result
- Melting / freezing pt.:
- -21.9 °C
- Remarks on result:
- other: estimated value
- Conclusions:
- Based on prediction done from modelling database CompTox Chemistry Dashboard, the freezing point of chemical Cinnamyl propionate was estimated to be -21.9 °C.
- Executive summary:
Based on prediction done from CompTox Chemistry Dashboard which uses OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 and NICEATM models to predict the freezing point of chemical Cinnamyl propionate.
The freezing point of chemical Cinnamyl propionate was estimated to be -21.9 °C.
Reference
Description of key information
Based on prediction done from modelling database CompTox Chemistry Dashboard, the freezing point of chemical Cinnamyl propionate was estimated to be -21.9 °C.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- -21.9 °C
Additional information
Based on prediction done from CompTox Chemistry Dashboard which uses OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 and NICEATM models to predict the freezing point of chemical Cinnamyl propionate.
The freezing point of chemical Cinnamyl propionate was estimated to be -21.9 °C.
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