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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 and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
Specific details on test material used for the study:
SMILES: O=S(=O)(O)c(c(c(c(S(=O)(=O)O)cc1)cc2)c1)c2
Key result
Boiling pt.:
525.77 °C
Atm. press.:
1 atm
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a boiling point of 525.77ºC.

Conclusions:
The calculated boiling point is 525.77ºC (EPI-Suite, EPA USA/MPBPVP 1.43).
Executive summary:

The calculated boiling point of the substance is 525.77ºC (EPI-Suite, EPA USA/MPBPVP 1.43).

Description of key information

Key study. EPI-Suite, MPBPVP v1.43. The calculated value of the boiling point for the test substance is 525.77ºC.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
525.77 °C

Additional information