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Boiling point

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
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 limited documentation / justification
Qualifier:
no guideline available
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
GLP compliance:
not specified
Type of method:
other: not specified
Specific details on test material used for the study:
SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1 no test material used.
Key result
Boiling pt.:
491.92 °C
Atm. press.:
101.3 kPa
Decomposition:
no
Remarks on result:
other: Assume standard pressure

SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1

CHEM: 1,2,4-Benzenetricarboxylic acid, trihexyl ester

MOL FOR: C27 H42 O6

MOL. WT: 462.63

------------------------ SUMMARY MPBVP v1.43 --------------------

 

 

Boiling Point: 491.92deg C (Adapted Stein and Brown Method)

 

Melting Point: 169.34 deg C (Adapted Joback Method)

Melting Point:  173.57deg C (Gold and Ogle Method)

Mean Melt Pt : 171.45 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 171.45 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 491.92 deg C (exp database))

 (Using MP: 171.45 deg C (exp database))

   VP: 2.65E-011 mm Hg (Antoine Method)

     : 3.53E-009Pa (Antoine Method)

   VP: 1.34E-009mm Hg (Modified Grain Method)

     : 1.79E-007Pa (Modified Grain Method)

   VP: 3.32E-009mm Hg (Mackay Method)

     : 4.42E-007Pa (Mackay Method)

 Selected VP: 1.34E-009mm Hg (Modified Grain Method)

            : 1.79E-007Pa (Modified Grain Method)

 Subcooled liquid VP: 4.39E-008mm Hg (25 deg C, Mod-Grain method)

                    : 5.86E-006Pa (25 deg C, Mod-Grain method)

Conclusions:
The boiling point of the substance was estimated to be 491.92°C using MPBPVP (v1.43) of EPI-Suite (v4.11).

Description of key information

491.92°C (est.)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
491.92 °C

Additional information