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Physical & Chemical properties

Boiling point

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Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
29 July 2015 - 30 July 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Well documented study performed according to OECD 103 guideline and EU method A.2, under GLP and without deviation
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 103 (Boiling Point)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.2 (Boiling Temperature)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Remarks:
2015-03-05
Type of method:
differential scanning calorimetry
Boiling pt.:
ca. 176.4 °C
Atm. press.:
ca. 1 015.5 hPa
Decomposition:
no
Remarks on result:
other: First determination
Boiling pt.:
ca. 175.8 °C
Atm. press.:
ca. 1 018.6 hPa
Decomposition:
no
Remarks on result:
other: Second determination
Key result
Boiling pt.:
ca. 176 °C
Atm. press.:
ca. 101.3 kPa
Remarks on result:
other: Corrected value with the Sydney Young equation

Pre-study:

Peaks assigned to the boiling of the substance were observed and measurement was stopped at 260°C (Figure 1).Temperatures corresponding to these peaks were used to create the following temperature program:

Temperature program:

Step

Initial temperature (°C)

Final Temperature (°C)

Heating rate (°C/min)

Duration (min)

Furnace atmosphere

Rate* (mL/min)

Liquid nitrogen cooling

1

-195

-195

0

20

He

60

YES

2

-195

240

20

21'45

He

60

NO

*Gas injection rate in the furnace. 

  Even if our cooling system cannot reach -195°C, fixing this temperature allows the furnace to stabilize at approximately -170°C.

First Determination: 

Mass taken: 13.81 mg

Results:

Initial boiling point is observed at 176.4°C (onset temperature of the first peak) and a corresponding mass loss is observed on the TG curve, showing that all the substance was evaporated at the end of the study.

The crucible was visually checked after the determination: by opening the crucible, no test item left in the crucible and no sign of decomposition was observed.

Atmospheric pressure: 1015.5 hPa

Second Determination: 

Mass taken: 12.41 mg

Results:

Initial boiling point is observed at 175.8°C (onset temperature of the first peak) and a corresponding mass loss is observed on the TG curve, showing that all the substance was evaporated at the end of the study. 

The crucible was visually checked after the determination: by opening the crucible, no test item left in the crucible and no sign of decomposition was observed.

Atmospheric pressure: 1018.6 hPa

Conclusions:
According to guideline OECD 103 and method EU A.2, the initial boiling point of substance REACTION MASS OF DL-LIMONENE, ALPHA- GAMMA- TERPINENES, TERPINOLENE was determined as 176.0°C at 101.3 kPa after correction using the Sydney Young equation.
Executive summary:

A study was performed to determine the boiling point of test item REACTION MASS OF DL-LIMONENE, ALPHA- GAMMA- TERPINENES, TERPINOLENE. The method used was Differential Scanning Calorimetry (DSC) and the test was conducted according to Regulation EC No. 440/2008 Method A.2. and OECD Test Guideline 103, "Boiling Point" (1995)

In this method, two crucibles were put in the apparatus furnace under inert atmosphere (helium) at atmospheric pressure. One crucible contained the test item, the other was empty and considered as the reference. A specific temperature program was applied. Heat flow differences between the two crucibles and mass variation were recorded on a thermogram.

A cooling system using liquid nitrogen allowed experiments with low temperatures down to -170°C.

Two trials were conducted and corresponding thermograms were obtained, giving us the following results:

Trial

Initial boiling point

Ambient pressure

1

176.4°C

1015.5 hPa

2

175.8°C

1018.6 hPa

This study respects validity criteria (the difference temperature between the two determinations is less than 1°C), therefore it is considered valid.

After correction using the Sydney Young equation, the initial boiling point of the substance was determined as 176.0°C at 101.3 kPa.

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
yes
Remarks:
Accuracy of the method was determined to be ± 1.0K while the OECD method indicates ±0.5K. This was considered as a minor deviation especially because a BP range was provided.
GLP compliance:
no
Type of method:
differential scanning calorimetry
Key result
Boiling pt.:
>= 177.8 - <= 192.8 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Maximum of boiling : 184.5±1.0°C

Measured values:

As required by the OECD method, two sets of measurements were carried out:

 

Onset point (K)

Maximum boiling (K)

Endset (K)

N1

450.8

457.3

465.1

N2

450.4

457.4

466.1

Mean

450.6

457.3

465.6

 

We observe an endothermic reaction which means the substance is being vaporized.

Corrected values:

Due to small deviations from the standard atmospheric pressure (less than ± 5kPa), measured values must be corrected.

The normal pressure is 101.325 KPa. The atmospheric pressure at the day of the measurement (N1) was 100.4KPaand was 100.6KPa for the 2nd measurement (N2) which corresponds to a difference (Δp) of respectively of +0.9 KPa and +0.7KPa.

The rate of change (fT) of boiling temperature with pressure was 0.38 K/kPa (between 448 and 473K).

 

According to the Sidney Young equation, the correction factor was worked out to be:

0.38 x 0.9 = 0.34K for the first measurement N1

0.38 x 0.7 = 0.27K for second measurement N2

Corrected values in the table below according to the Sidney Young correction formula:

 

Corrected Onset boiling point

Corrected Maximum boiling point

Corrected Endset boiling point

 

in K

in °C

in K

in °C

in K

in °C

N1

451.1

-

457.6

-

465.4

-

N2

450.6

-

457.6

-

466.3

-

Mean

450.9

177.8

457.6

184.5

465.9

192.8

Conclusions:
The three data points describing this range after conversion to obtain normal boiling points by means of the Sydney Young equation are the following:
 
-     Start of the boiling point range : 450.9±1.0K, or 177.8±1.0°C
-     Maximum of boiling : 457.6±1.0K, or 184.5±1.0°C
-     End of the boiling point : 465.9±1.0K, or 192.8±1.0°C
Executive summary:

The determination of the boiling point range was performed in accordance with OECD Guideline No 103 “Boiling Point” (July 1995). The Differential Scanning Calorimetry (DSC) method was used.

 

Since the test item is a multiconstituent and is not pure, a boiling point range is best to characterize it. The three data points describing this range after conversion to obtain normal boiling points by means of the Sydney Young equation are the following:

 

-     Start of the boiling point range : 450.9±1.0K, or 177.8±1.0°C

-     Maximum of boiling : 457.6±1.0K, or 184.5±1.0°C

-     End of the boiling point : 465.9±1.0K, or 192.8±1.0°C

Description of key information

The initial boiling point of substance dipentene multiconstituent was determined as 176.0°C at 101.3 kPa

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
176 °C

Additional information

Key study conducted according to the OECD 103 Guideline and the EU A.2 method, under GLP without deviation and with certificate of analysis included. Therefore, a reliability of 1 is assigned and the result of this key study is proposed as the end point value.

This result is supported by a second study conducted on the substance but not under GLP.