Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Guideline method conducted in a reliable laboratory within the spirit of GLP, but without GLP certification.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 103 (Boiling Point)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- method according to Siwoloboff
- Key result
- Atm. press.:
- 100.6 kPa
- Decomposition:
- yes
- Decomp. temp.:
- 260 °C
- Remarks on result:
- other:
- Remarks:
- No boiling point was observed in an OECD guideline study
- Conclusions:
- No boiling point was observed in the sample of test material in an OECD 103 experimental study. Decomposition occurred at 260 °C at 100.6 kPa.
- Endpoint:
- boiling 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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 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.
- 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:
- CAS Number: 24817-92-3
SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC - Key result
- Boiling pt.:
- 480.37 °C
- Atm. press.:
- 101.3 kPa
- Decomposition:
- no
- Remarks on result:
- other:
- Remarks:
- assume standard atmospheric pressure. No estimate on decomposition
- Conclusions:
- The boiling point of the substance was estimated to be 480.37°C using MPBPVP (v1.43) of EPI-Suite (v4.11).
Referenceopen allclose all
No boiling point was detected in an OECD 103 guideline study. Decomposition occurred at a temperature of 260 °C at 1006 mbar.
During the course of heating, sample decomposition was observed. Decomposition was indicated by a change in the sample color from colorless to yellow. The onset of this slow, subtle color change, although difficult to detect precisely, occurred at about 260°C.
CAS Number: 24817-92-3
SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC
CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester
MOL FOR: C26 H46 O8
MOL WT : 486.65
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
Boiling Point: 480.37 deg C (Adapted Stein and Brown Method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 4 | -CH3 | 21.98 | 87.92
Group | 17 | -CH2- | 24.22 | 411.74
Group | 1 | >C< | 4.50 | 4.50
Group | 4 | -COO- (ester) | 78.85 | 315.40
Corr | 1 | Diester-type | -35.00 | -35.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 982.74
RESULT- corr | BOILING POINT in deg Kelvin | 753.53
| BOILING POINT in deg C | 480.37
-------------------------------------------------------
Description of key information
No boiling point observed
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 480.37 °C
Additional information
No boiling point was observed in an OECD 103 guidline study. The sample decomposed at 260 °C.
A point value was estimated based on structural analysis, by QSAR, MPBPVP (v1.43) of EPI-Suite (v4.11). This estimated value is 480.37°C.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
