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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:
accepted calculation method
Justification for type of information:
Acceptable alternative to full study
Qualifier:
according to guideline
Guideline:
other: Q(SAR) Method
Version / remarks:
EpiSuite
Principles of method if other than guideline:
Calculation using MPBPWIN v 1.43, method adapted version of Stein and Brown
GLP compliance:
no
Other quality assurance:
other: Approved QSAR software
Type of method:
other: Q(S)AR
Key result
Boiling pt.:
591.05 °C
Atm. press.:
ca. 1 atm
Decomposition:
no

Type              No.              Boil Description              Coefficient              Value

Group              2                     -OH (phenol)                     70.48              140.96

Group              1                     -O- (non ring)                     25.16               25.16

Group              3                     CH (aromatic)                     28.53              85.59

Group              3                      C (aromatic)                      30.76              92.28

Group              1                     >S (=O) (=O)                    171.58            171.58 

Group             1                     Metal (Na, K, Li)               500.00            500.00

Equation constant 198.18

Boiling Point (uncorrected) 1213.75 o  Kelvin, (corrected) 864.21 o Kelvin, 591.05 o C

Conclusions:
The Boiling Point was calculated to be 591.05o C (MPBPWIN v 1.43, Adapted method of Stein and Brown)

Description of key information

The Boiling Point was calculated to be 591.05o C (MPBPWIN v 1.43, Adapted method of Stein and Brown)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
591.05 °C

Additional information