Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
boiling point
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: The value has been calculated by ACD/Labs’ ACD/PhysChem Suite available on ChemSpider Database website and moreover it is consistent with the experimental boiling point value.

Data source

Reference
Reference Type:
secondary source
Title:
No information
Year:
2013
Bibliographic source:
ChemSpider database

Materials and methods

Principles of method if other than guideline:
The value has been estimated by ACD/Labs’ ACD/PhysChem Suite.
GLP compliance:
not specified
Type of method:
other: Estimation by software

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate
EC Number:
249-070-6
EC Name:
Methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate
Cas Number:
28535-81-1
Molecular formula:
C29H44O7
IUPAC Name:
methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

Results and discussion

Boiling point
Boiling pt.:
559.155 °C
Atm. press.:
760 mm Hg

Applicant's summary and conclusion

Conclusions:
The predicted boiling point value is 559.155°C at 760 mmHg.