Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

02-07-2004 to 29-11-2004

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling point/boiling range)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

Deviations:

no

GLP compliance:

yes

Type of method:

dynamic method

Remarks:

Associated calculation: Meissner's Method also utilised

Boiling pt.:

> 181 °C

Atm. press.:

20 hPa

Decomposition:

yes

Decomp. temp.:

>= 181 °C

Remarks on result:

other: at 181°C, slight signs of decomposition were reported in the study (darkening yellow colour).

Key result

Boiling pt.:

331 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: Meissner's Method Calculation

Measured temperatures were converted from °C to K using T = t + 273

T = temperature (K)

t = temperature (°C)

Mean Determination 1: 420 K (147°C) at 5 hPa (n=2)

Mean Determination 2: 439 K (166°C) at 10 hPa (n=2)

Mean Determination 3: 441 K (168°C) at 12.5 hPa (n=1)

Mean Determination 4: 445 K (172°C) at 15 hPa (n=1)

Mean Determination 5: 454 K (181°C) at 20 hPa (n=2)

 

When increasing the pressure, it was not known that it would not be possible to increase the pressure over 20 hPa, due to thermal instability of the product; thus the intermediate points (15 and 12.5 hPa) were not measured when increasing the pressure.

 

Means of temperatures 1 and 2 were calculated, results were reported on a log P versus 1/(T-43) diagram (Antoine's equation: log P =A+ 8/(C + T) with C =- 43

log P =A+ 8 * 1000/(T- 43)

A= 8.33674757, 8 =- 2.888830742 (R2 = 0.98644, coefficient of determination).

 

This relationship was used to calculate by extrapolation the normal boiling point. i.e. the boiling temperature corresponding to 1013 hPa.

The result is : 585 K (312°C).

Due to the poor determination coefficient and the wide 95% confidence limits, this result was not considered as valid.

 

Therefore the normal boiling point was estimated using Meissner’s Method:

The result is : 604 K (331°C).

 

Using the method described in Lyman, Reehl and Rosenblatt, "Handbook of Chemical Property Estimation Methods, Environmental Behavior of Organic Compounds" (1990), allows the calculation of the vapour pressure at reduced temperature from the boiling point, the boiling temperature under 20 hPa was calculated from several hypothetical boiling points around 600K. For B.P.=600 K (327°C), a vapour pressure of 20.2 hPa was found for a temperature of 454 K, which is in very good agreement with the measured vapour pressure at this temperature (20 hPa). It was considered that Meissner’s Method prediction was the most reliable estimation.

Conclusions:

The boiling temperature of the substance has been determined to be 331°C at 101.3 kPa. The substance may undergo thermal rearrangement/decomposition at high temperatures > 181°C.

Executive summary:

The boiling temperature was determined using OECD TG 103 and EU Method A.2 via the Dynamic Method under GLP, with additional estimations provided according to the scientifically acceptable Meissner’s Method. The test item was seen to decompose (darken in yellow colour) at high temperatures > 181°C at 20 hPa. Under the conditions of the dynamic method at various determination pressures it was concluded that it would be appropriate to estimate the boiling point using Meissner’s Method. The boiling temperature of the substance has been determined to be 331°C at 101.3 kPa.

Description of key information

Bp: 331 °C at 101.3 kPa, OECD TG 103 - Dynamic Method with additional estimation based on Meissner's Method, 2004

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

331 °C

Additional information

Key study, OECD TG 103, 2004 : The boiling temperature was determined using OECD TG 103 and EU Method A.2 via the Dynamic Method under GLP, with additional estimations provided according to the scientifically acceptable Meissner’s Method. The test item was seen to decompose (darken in yellow colour) at high temperatures > 181°C at 20 hPa. Under the conditions of the dynamic method at various determination pressures it was concluded that it would be appropriate to estimate the boiling point using Meissner’s Method. The boiling temperature of the substance has been determined to be 331°C at 101.3 kPa.