Isooctyl 3-mercaptopropionate

Boiling point

Administrative data

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

12.01.2009-13.01.2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Test guideline 1

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

Deviations:

not specified

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 103 (Boiling point/boiling range)

Deviations:

not specified

GLP compliance:

no

Remarks:

Instead: DIN EN ISO 9001: 2000 management system certification (incl. certificate), TUEV NORD CERT GmbH, Germany

Type of method:

dynamic method

Test material

Test material information

Constituent 1

Reference substance name:

Isooctyl 3-mercaptopropionate

EC Number:

250-157-6

EC Name:

Isooctyl 3-mercaptopropionate

Cas Number:

30374-01-7

Molecular formula:

C11H22O2S

IUPAC Name:

2-methylheptyl 3-sulfanylpropanoate

Details on test material:

- Name of test material (as cited in study report): Isooctyl 3-mercaptopropionate (IOMP)
- Physical state: liquid
- Analytical purity: 99.9 (iodometric)
- Purity test date: 8.10.2008
- Lot/batch No.: 30000027052/0000024777

Results and discussion

Boiling point

Boiling pt.:

ca. 257 °C

Atm. press.:

ca. 101.3 kPa

Decomposition:

yes

Decomp. temp.:

> 170 °C

Remarks on result:

other: Clausius-Clapeyron equation used to calculate the boiling point at normal pressure

Any other information on results incl. tables

Recorded pressures and temperatures:

p [Pa]	log p	1/T	T[K]
390	2.59106461	0.00255656	391.15
400	2.60205999	0.00254356	393.15
410	2.61278386	0.00253711	394.15
990	2.99563519	0.00245008	408.15
1010	3.00432137	0.0024322	411.15
1100	3.04139269	0.00240877	415.15
1500	3.17609126	0.00240877	415.15
1600	3.20411998	0.00239722	417.15
1900	3.2787536	0.00236323	423.15
2100	3.32221929	0.00236323	423.15
2300	3.36172784	0.00233563	428.15
2500	3.39794001	0.00233019	429.15
2600	3.41497335	0.00231938	431.15
2900	3.462398	0.00230867	433.15
3000	3.47712125	0.00230335	434.15
3500	3.54406804	0.00228754	437.15

The correlation curve: log p = -3626.7*(1/T) + 11.847 ; coefficient r²=0.9882, considered accurate.

Calculation of T: 1/T = (11.847 - log p)/3626.7

At p = 101325 Pa, T=530.1 K = 257.0 °C

Standard deviation: 2.8 °C

Applicant's summary and conclusion

Conclusions:

With the data of the measurements in the study the boiling point at 101.3 kPa of Isooctyl 3-mercaptopropionate (IOMP) was calculated to 257.0+/-2.8 °C (530.1+/-2.8 K). The data were also used to calculate the vapour pressure of IOMP at 20 and 25°C under normal pressure of 103.1 kPa.