Octyl methacrylate

Melting point / freezing point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

melting point/freezing point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
MPBPVP from EPI Suite v. 4.10 (US-EPA, 2000 -2008)

2. MODEL (incl. version number)
MPBPWIN v1.43 adapted Joback method)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(OCCCCCCCC)C(=C)C

Principles of method if other than guideline:

Calculated with MPBPWIN v1.43 adapted Joback method basis of the calculation is the Smiles code.

GLP compliance:

no

Type of method:

other: calculation using EpiWin version 4.10.

Melting / freezing pt.:

-21.55 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: Calculation using the EPIWIN model.

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : O=C(OCCCCCCCC)C(=C)C

CHEM  : 2-Propenoic acid, 2-methyl-, octyl ester

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------ SUMMARY MPBVP v1.43 --------------------

 

 

Boiling Point: 241.55 deg C (Adapted Stein and Brown Method)

 

Melting Point: -21.55 deg C (Adapted Joback Method)

Melting Point:  27.38 deg C (Gold and Ogle Method)

Mean Melt Pt :   2.92 deg C (Joback; Gold,Ogle Methods)

Selected MP:   2.92 deg C (Mean Value)

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 232.00 deg C (user entered))

(MP not used for liquids)

VP: 0.0742 mm Hg (Antoine Method)

: 9.9 Pa (Antoine Method)

VP: 0.0666 mm Hg (Modified Grain Method)

: 8.88 Pa (Modified Grain Method)

VP: 0.114 mm Hg (Mackay Method)

: 15.3 Pa (Mackay Method)

Selected VP: 0.0704 mm Hg (Mean of Antoine & Grain methods)

: 9.39 Pa (Mean of Antoine & Grain methods)

 

 

 

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE

-------+-----+--------------------+----------+---------

Group | 2 | -CH3             |  21.98 |  43.96

Group | 7 | -CH2-            |  24.22 | 169.54

Group | 1 | =CH2             |  16.44 |  16.44

Group | 1 | =C<              |  23.58 |  23.58

Group | 1 | -COO- (ester)    |  78.85 |  78.85

*  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 530.55

RESULT- corr | BOILING POINT in deg Kelvin | 514.71

| BOILING POINT in deg C      | 241.55

-------------------------------------------------------

 

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE

-------+-----+--------------------+----------+---------

Group | 2 | -CH3             |  -5.10 | -10.20

Group | 7 | -CH2-            |  11.27 |  78.89

Group | 1 | =CH2             |  -4.32 |  -4.32

Group | 1 | =C<              |  11.14 |  11.14

Group | 1 | -COO- (ester)    |  53.60 |  53.60

*  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

RESULT   | MELTING POINT in deg Kelvin | 251.61

| MELTING POINT in deg C      | -21.55

-------------------------------------------------------

Conclusions:

Using a valid estimation model the calculated melting point was - 21.55 °C (calculation using EpiWin version 4.10. (US EPA, 2008)).

Executive summary:

Using a valid estimation model the calculated melting point was - 21.55 °C (calculation using EpiWin version 4.10. (US EPA, 2008)).

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Reference 2

Endpoint:

melting point/freezing point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

No data regarding GLP.

Justification for type of information:

Read across from 2-Ethylhexyl methacrylate category member donor substance.
REPORTING FORMAT FOR THE CATEGORY APPROACH
see attached category document
PM_Lower Alkyl (C1-C8) Methacrylates
This is a category (C1-C8 lower Alkyl Methacrylates) with clear trends in the physicochemical properties of its members, related to molecular weight, molecular size and hydrophilicity.

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

GLP compliance:

not specified

Type of method:

other: melted microscopy

Melting / freezing pt.:

< -50 °C

Conclusions:

In a valid guideline study the melting point is <-50 C.

Executive summary:

In a valid guideline study the melting point is <-50 C.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Reference 3

Endpoint:

melting point/freezing point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Study period:

2006-11-3

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study performed and documented equivalent to GLP standards. Study according to relevant guideline EN ISO 11357-3 and EEC-Directive 92/69 EEC, Part A., Methods for the determination of physico-chemical properties, A.1 "Melting temperature" ,EEC Publication No. L383, December 1992.

Justification for type of information:

Read across from n-hexyl methacrylate category member donor substance.
REPORTING FORMAT FOR THE CATEGORY APPROACH
see attached category document
PM_Lower Alkyl (C1-C8) Methacrylates
This is a category (C1-C8 lower Alkyl Methacrylates) with clear trends in the physicochemical properties of its members, related to molecular weight, molecular size and hydrophilicity.

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Version / remarks:

adopted 27th July 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Version / remarks:

EEC Publication No. L383, December 1992

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: EN ISO 11357-3 (Plastics-Differential scanning Calorimetry)

Version / remarks:

Part 3 Determination of temperature and anthalpy of melting and chrystallization

Deviations:

no

Principles of method if other than guideline:

Method: Differential Scanning Calorimetry
In a measurement with differential scanning calorimetry (DSC) a sample of the test item and a
reference material (identical crucible without the test item) are subjected to the same controlled
temperature program. The difference in the temperatures of the test item and the reference
material is the original measurement signal which is internally assigned to the heat flow rate. The
heat flux DSC belongs to the class of heat-exchanging calorimeters. A defined exchange of the
heat to be measured takes place via a thermal resistance. In contrast in the power compensation
DSC, the heat to be measured is compensated with electric energy, by increasing or decreasing
an adjustable heating power.
When the sample undergoes a transition involving a change in enthalpy, for example an
endothermic melting or boiling transition that change is indicated by a departure from the base line
of the heat flow record. The peak area is proportional to the change in enthalpy.

GLP compliance:

no

Other quality assurance:

other: Tests were carried out according to the requirements of EN ISO 9001

Type of method:

differential scanning calorimetry

Specific details on test material used for the study:

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: between room temperature and 4°C

Key result

Melting / freezing pt.:

-62 °C

Atm. press.:

1 028 hPa

Conclusions:

The melting temperature of the test item was determined by differential scanning calorimetry according to EN ISO 11357-3 (Plastics-Differential scanning Calometry- Part 3 Determination of Temperature and enthalpy of melting and crystallization) and EEC-Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A. 1 ,,Melting temperature"", EEC Publication No. L383, December 1992.

An endothermic peak at -59 °C with an extrapolated onset temperature of -62 °C indicates the melting point.

Executive summary:

The melting temperature of the test item was determined by differential scanning calorimetry according to EN ISO 11357-3 (Plastics-Differential scanning Calometry- Part 3 Determination of Temperature and enthalpy of melting and crystallization) and  EEC-Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A. 1 ,,Melting temperature"", EEC Publication No. L383, December 1992.

An endothermic peak at -59 °C with an extrapolated onset temperature of -62°C indicates the melting point.

The melting point was -62 °C.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Description of key information

Read across to the structural analogue 2-Ethylhexyl methacrylate and n-hexyl methacrylate both category members of the lower alkyl methacrylate category:

The melting temperature of the structural analogue 2-Ethylhexyl methacrylate showed a melting point below -50°C.

For n-hexyl methacrylate a melting point of -62 °C was determined.

For n-octyl methacrylate a melting point below -20°C was calculated by a vailid calculation programm, therefore a melting point below -20 °C can be anticipated.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

-20 °C

Additional information

The melting temperature of the structural analogue 2 -Ethylhexyl methacrylate showed a melting point below - 50 °C. For n-Octyl methacrylate, a melting point below - 20 °C was calculated by a valid calculation programm, therefore a melting point below -20 °C can be anticipated.