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EC number: 220-246-4 | CAS number: 2687-12-9
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15 June 2016 - 12 April 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 102 (Melting point / Melting Range)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.1 (Melting / Freezing Temperature)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7200 (Melting Point / Melting Range)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- differential scanning calorimetry
- Specific details on test material used for the study:
- - Batch n°: A15JB2997
- Analytical purity: 97.5% (GC chromatographic purity)
- Expiration date: 2016-10-21
- Storage condition: at room temperature - Key result
- Melting / freezing pt.:
- 5.6 °C
- Atm. press.:
- 1 013.25 hPa
- Decomposition:
- yes
- Decomp. temp.:
- > 125 °C
- Remarks on result:
- other: A dark brown and brown yellow residue remained after the preliminary and main test respectively, indicating reaction and/or decomposition.
- Conclusions:
- The melting temperature of JNJ-118872-AAA (T000749) was determined to be 5.6°C (278.7K) by using DSC.
Reference
Preliminary test
From the TGA curve it could be derived that the weight of the sample decreased significantly at 175°C. At 236°C the sample weight has decreased by 25%. After the experiment, a dark brown residue remained in the sample container (original colour: light yellow, light brown). The change of the colour indicated reaction and/or decomposition of the test item.
Main tests
The DSC-curve showed crystallization of the test item during cooling between -10°C and -30°C. During heating, an endothermic peak between -25°C and 25°C was observed. The extrapolated onset temperature of the peak was 5.554°C. The effect was most likely obtained due to melting. A small exothermic effect was observed starting at 125°C, most likely due to reaction and/or decomposition of the test item. After the experiment, a brown yellow residue remained.
To determine the duplicate melting temperature of the test item, a second experiment with a similar temperature program was applied. Similar results as the firs experiment were obtained. The extrapolated onset temperature of the peak was 5.645°C. After the experiment, a brown yellow residue remained in the sample container.
The melting temperature of T000749 was determined as the average melting temperature obtained from Experiment 1 and Experiment 2 and equals 5.6°C (278.7K).
Description of key information
A GLP study was performed according to OECD guideline 102, EU Method A.1 and EPA OPPTS 830.7200 without deviations (Reingruber, 2017). The melting point of T000749 was determined to be 5.6°C using DSC.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 5.6 °C
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