Methyl [3-(trimethoxysilyl)propyl]carbamate

Boiling point

Link to relevant study record(s)

Reference

Reference 1

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

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.

Reference 2

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.

Reference 3

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

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.