Registration Dossier

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 melting 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-α-hydroxy-5-β-cholan-24-oate
EC Number:
223-151-6
EC Name:
Methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
Cas Number:
3749-87-9
Molecular formula:
C29H46O7
IUPAC Name:
methyl 4-[5,9-bis(acetyloxy)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate

Results and discussion

Boiling point
Boiling pt.:
561.042 °C
Atm. press.:
760 mm Hg

Applicant's summary and conclusion

Conclusions:
The predicted boiling point value is 561.042°C at 760 mmHg.