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Physical & Chemical properties

Melting point / freezing point

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Reference
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.

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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