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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Boiling point

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Administrative data

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Justification for type of information:
Epi suite MPBPWIN V1.43 is a well accepted model for estimation of boiling point.
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR MPBPWIN v1.43
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
-Name of the test material (as cited in the study report) C18:2 component of Fatty acids C16-C18 saturated and unsaturated, isopentyl esters.
Molecular formula ( if other than submission, substance): C23H42O2
Smiles notation ( if other than submission substance):O=C(OCCC(C)C)CCCCCCCC=CCC=CCCCCC
-Analytical purity: not applicable
Key result
Boiling pt.:
ca. 395 °C
Atm. press.:
ca. 760 mm Hg
Conclusions:
The boiling point for Fatty acids C16-C18 saturated and unsaturated., isopentyl esters was estimated with QSAR. The boiling point was found as 395 °C @ 760 mm Hg.

Description of key information

The  boiling  point was  estimated for the   main component ( C18:2) of FA C16-18 saturated and  unsaturated ., isopentyl  esters. And was estimated as  395 °C @760 mm Hg.

Key value for chemical safety assessment

Additional information