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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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
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.
Qualifier:
according to
Guideline:
other: Q(SAR) MPBVP v1.43
Version / remarks:
Adapted Stein and Brown method
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:
no
Type of method:
other: Calculation method: fragments
Specific details on test material used for the study:
SMILES : O=C(OCCO)CCCCCCCC=CCC(O)CCCCCC
CHEM  : 9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, R-(Z) -
MOL FOR: C20 H38 O4
MOL WT : 342.52
Key result
Boiling pt.:
440.33 °C
Atm. press.:
101.3 kPa
Decomposition:
no

Experimental Database Structure Match: no data


SMILES : O=C(OCCO)CCCCCCCC=CCC(O)CCCCCC

CHEM  : 9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, R-(Z) -

MOL FOR: C20 H38 O4

MOL WT : 342.52

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



Boiling Point: 440.33 deg C (Adapted Stein and Brown Method)


Melting Point: 185.89 deg C (Adapted Joback Method)

Melting Point: 143.45 deg C (Gold and Ogle Method)

Mean Melt Pt : 164.67 deg C (Joback; Gold,Ogle Methods)

Selected MP: 157.59 deg C (Weighted Value)

Conclusions:
The boiling point of the substance was estimated to be 440.33 ˚C byMPBVP v1.43 of EPI-Suite v4.11.

Description of key information

440.33 ˚C (est.)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
440.33 °C

Additional information

The boiling point of the substance was estimated to be 440.33 ˚C by a reliable (Q)SAR calculation.