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Physical & Chemical properties

Boiling point

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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