Potassium 3,5,5-trimethylhexanoate

Melting point / freezing point

Administrative data

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Deviations:

no

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Deviations:

no

GLP compliance:

no

Type of method:

differential scanning calorimetry

Test material

Test material information

Constituent 1

Reference substance name:

Potassium 3,5,5-trimethylhexanoate

EC Number:

299-890-3

EC Name:

Potassium 3,5,5-trimethylhexanoate

Cas Number:

93918-10-6

Molecular formula:

C9H18O2.K

IUPAC Name:

potassium 3,5,5-trimethylhexanoate

Test material form:

solid: crystalline

Details on test material:

Name: Potassium 3,5,5-trimethylhexanoate
CAS No.: 93918-10-6
Batch No.: PURS151015
Purity: 99.4%
Physical State: solid
Colour: white
Molecular Weight: 196.33 g/mol
Storage Conditions: room temperature
Re-certification Date: 14 October 2016

Specific details on test material used for the study:

Name: Potassium 3,5,5-trimethylhexanoate
CAS No.: 93918-10-6
Batch No.: PURS151015
Purity: 99.4%
Physical State: solid
Colour: white
Molecular Weight: 196.33 g/mol
Storage Conditions: room temperature
Re-certification Date: 14 October 2016

Results and discussion

Melting / freezing point

Key result

Melting / freezing pt.:

> 285 °C

Atm. press.:

1 003 mBar

Decomposition:

yes

Decomp. temp.:

> 285 °C

Any other information on results incl. tables

The test item consists of a white powder after freeze drying at ambient temperature.

To determine the melting behaviour (three independent single measurements), the test item was measured by DSC between -90 °C and 500 °C with a heating / cooling rate of 10 K/min in 4 cycles. For the measurement a capsulated crucible was used.

The test item Potassium 3,5,5-trimethylhexanoate shows no melting of a crystalline main component up to 285 °C according to the definition in the OECD Guideline 102 (mean value from repeat determinations; 1st to 3rd heating run).

285 °C (from first measurement)

283 °C (from second measurement)

286 °C (from third measurement)

Up to 285 °C the sample shows a weight loss in an open crucible of ca. 3.5 weight%. From 285 °C the test item shows most probably a thermal decomposition with melting (a melting >285 °C can’t be excluded, due to the information of the Kofler-heating bank; the decomposition products seem to start melting at temperatures >285 °C) and evaporation of the decomposition components. A vaporization of significant parts of the test item cannot be completely excluded.

The possible decomposition temperatures according to

A       the melting results (285 °C)

B       the boiling results (427 °C – see Final Report 15-18238 “Determination of the Boiling Point of the test item Potassium 3,5,5-trimethylhexanoate) differ due to different measuring conditions (melting – capsulated crucible (first decomposition with melting parts) / boiling – partially capsulated (decomposition with main weight loss).

In the temperature range between about 0 °C and 145 °C the test item shows two endothermic effects. These effects are possibly melting of sub components and / or solid–solid phase transformations. These effects are not the melting of the test item (main component) which was verified by subsequent tests with the Kofler-heating bank (no melting effect is visible in the temperature range from 0 °C to 145 °C). The cooling runs show no crystallization of the main component.

Applicant's summary and conclusion

Conclusions:

The test item Potassium 3,5,5-trimethylhexanoate shows no melting of the main component up to 285 °C according to the definition in the OECD Guideline 102. The cooling runs show no crystallization of the main component.

Executive summary:

The test item Potassium 3,5,5-trimethylhexanoate shows no melting of the main component up to 285 °C according to the definition in the OECD Guideline 102. The cooling runs show no crystallization of the main component.

The possible decomposition temperatures according to

A       the melting results (285 °C)

B       the boiling results (427 °C – see Final Report 15-18238 “Determination of the Boiling Point of the test item Potassium 3,5,5-trimethylhexanoate) differ due to different measuring conditions (melting – capsulated crucible (first decomposition with melting parts) / boiling – partially capsulated (decomposition with main weight loss).

Up to 285 °C the sample shows a weight loss in an open crucible of ca. 3.5 weight%. From 285 °C the test item shows most probably a thermal decomposition with melting (a melting >285 °C can’t be excluded, due to the information of the Kofler-heating bank; the decomposition products seem to start melting at temperatures >285 °C) and evaporation of the decomposition components. A vaporization of significant parts of the test item cannot be completely excluded.