Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
GLP compliance:
not specified
Type of method:
capillary method
Key result
Melting / freezing pt.:
-57 °C
Atm. press.:
101.3 kPa
Decomposition:
no
Remarks on result:
other: Assume standard atmospheric pressure.
Conclusions:
The freezing/melting point of the test substance is -57°C at 101.3 kPa.
Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2017
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 limited documentation / justification
Qualifier:
no guideline available
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
GLP compliance:
not specified
Type of method:
other: not specified
Specific details on test material used for the study:
SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1 no test material used.
Key result
Melting / freezing pt.:
169.34 °C
Atm. press.:
101.3 kPa
Decomposition:
no
Remarks on result:
other: Assume atmospheric pressure to be standard.

SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1

CHEM: 1,2,4-Benzenetricarboxylic acid, trihexyl ester

MOL FOR: C27 H42 O6

MOL. WT: 462.63

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

 

 

Boiling Point: 491.92deg C (Adapted Stein and Brown Method)

 

Melting Point: 169.34 deg C (Adapted Joback Method)

Melting Point:  173.57deg C (Gold and Ogle Method)

Mean Melt Pt : 171.45 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 171.45 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 491.92 deg C (exp database))

 (Using MP: 171.45 deg C (exp database))

   VP: 2.65E-011 mm Hg (Antoine Method)

     : 3.53E-009Pa (Antoine Method)

   VP: 1.34E-009mm Hg (Modified Grain Method)

     : 1.79E-007Pa (Modified Grain Method)

   VP: 3.32E-009mm Hg (Mackay Method)

     : 4.42E-007Pa (Mackay Method)

 Selected VP: 1.34E-009mm Hg (Modified Grain Method)

            : 1.79E-007Pa (Modified Grain Method)

 Subcooled liquid VP: 4.39E-008mm Hg (25 deg C, Mod-Grain method)

                    : 5.86E-006Pa (25 deg C, Mod-Grain method)

Conclusions:
The melting point of the substance was estimated to be 169.34°C using MPBPVP (v1.43) of EPI-Suite (v4.11).

Description of key information

-57°C (est.)

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
-57 °C

Additional information