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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Link to relevant study record(s)

Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
The QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) are attached to this IUCLID record.
Qualifier:
no guideline followed
Principles of method if other than guideline:
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  
GLP compliance:
no
Type of method:
other: QSAR estimation
Specific details on test material used for the study:
- SMILES: [Ni](SC(=S)N(CCCC)CCCC)SC(=S)N(CCCC)CCCC
Key result
Boiling pt.:
521.96 °C
Atm. press.:
760 mm Hg
Remarks on result:
other: QSAR-based calculation

Description of key information

Using MPBPWIN v1.43, the boiling point was estimated to be 521.96 °C at 760 mm Hg.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
521.96 °C

Additional information