Registration Dossier

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
GLP compliance:
no
Type of method:
other: Calvet calorimetry
Decomposition:
yes
Decomp. temp.:
>= 230 - <= 252 °C
Remarks on result:
other: The atmospheric pressure was assumed to be normal.

After an initial non-critical exotherm between 122°C and 142°C, a moderate reaction was observed from 230⁰C. The reaction enthalpy of 138J/kg equated to an adiabatic temperature rise of approximately 100 °C. Simultaneously the pressure rose to ca. 150 bar.

 

Conclusions:
A boiling point was not determined because the substance decomposed between the temperatures of 230 - 252°C at 1013 hPa. It was not compliant with GLP.
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
GLP compliance:
no
Type of method:
other: QSAR
Boiling pt.:
238 °C
Atm. press.:
101.3 kPa
Conclusions:
A boiling point value of 238°C at 101.3 kPa has been obtained for the test substance using an accepted calculation method. The result is considered reliable.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2015-07-28 to 2015-09-24
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Version / remarks:
(1995)
Deviations:
not specified
GLP compliance:
no
Type of method:
ebulliometer
Boiling pt.:
258 °C
Atm. press.:
1 013.25 hPa
Remarks on result:
other: Increment to highest measured value

Experimental and calculated (Antoine-equation) results from the vapor pressure measurement:

T [°C]

Pexp[kPa]

Pcalc[kPa]

109.95

0.099

0.099

117.17

0.165

0.165

127.90

0.341

0.337

138.21

0.634

0.636

146.89

1.05

1.05

153.68

1.50

1.53

161.50

2.27

2.30

172.12

3.88

3.88

181.02

5.75

5.87

189.53

8.50

8.54

200.38

13.60

13.42

211.97

21.22

21.10

227.08

35.90

36.52

237.46

50.81

51.96

246.52

69.14

69.59

257.76

99.67

98.26

Antoine parameters: log (P/Torr) = 8.16803 – 2168.38 / (151.326 + T/°C)

Clausius-Clapeyron calculation to derive the boiling point of the substance at ambient pressure

T [°C]

T [K]

p [hPa]

T_inv [1/K]

log_VP

109.95

383.10

0.99

0.002610

-0.0044

117.17

390.32

1.65

0.002562

0.2175

127.90

401.05

3.41

0.002493

0.5328

138.21

411.36

6.34

0.002431

0.8021

146.89

420.04

10.50

0.002381

1.0212

153.68

426.83

15.00

0.002343

1.1761

161.50

434.65

22.70

0.002301

1.3560

172.12

445.27

38.80

0.002246

1.5888

181.02

454.17

57.50

0.002202

1.7597

189.53

462.68

85.00

0.002161

1.9294

200.38

473.53

136.00

0.002112

2.1335

211.97

485.12

212.20

0.002061

2.3267

227.08

500.23

359.00

0.001999

2.5551

237.46

510.61

508.10

0.001958

2.7059

246.52

519.67

691.40

0.001924

2.8397

257.76

530.91

996.70

0.001884

2.9986

20.00

293.15

0.00059

0.003411

-3.2326

258.25

531.40

1013.25

0.001882

3.0057

Regression equation:log (p/hPa) = -4106.9 (1/T) + 10.777

The boiling temperature at 1013.25 hPa is derived with an increment from the highest measured value (996.70 hPa) to 1013.25 hPa with the slope of the Clausius-Clapeyron regression line.

Conclusions:
The boiling temperature of the substance was determined by an ebulliometer equivalent or similar to OECD Test Guideline 103 (1995). The result was 258°C at 1013 hPa. It was not compliant with GLP.
Executive summary:

The boiling temperature of the substance was determined by an ebulliometer equivalent or similar to OECD Test Guideline 103 (1995). The result was 258 °C at 1013 hPa.

Description of key information

Methyl-N-[3 (trimethoxysilyl)propyl]carbamate: boiling point is 258°C at 1013 hPa (measured).

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
258 °C

Additional information

A boiling point value of 258°C at 1013 hPa was determined for the substance using experimental results from the vapour pressure measurement (Clausius-Clapeyron regression). In this study (study 1), the highest measured value for the boiling point was 257.76°C at 996.0 hPa, from which a boiling point value of 258.25°C at 1013.25 hPa was derived with the slope of the Clausius-Clapeyron regression line. In another study (study 2), calorimetric measurements showed a decomposition of the substance between the temperatures of 230 - 252°C. A predicted boiling point of 238°C was determined for the substance using an accepted calculation method (QSAR).

Since the two experimental studies were performed under different experimental conditions, it is possible that decomposition could occur under one set of conditions, whilst boiling under another set of conditions is equally valid. Since a boiling point value at close to normal atmospheric pressure was found in study 1, this value is considered to be valid.