Methyl 12-hydroxyoctadecanoate

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017 March17

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:

no guideline followed

Principles of method if other than guideline:

Estimated data are obtained from a reliable (Q)SAR program adapted from the Stein and Brown Method (U.S. EPA EPI-Suite MPBPVP 1.43).

GLP compliance:

no

Type of method:

other: no experimental method

Specific details on test material used for the study:

CAS Number: 141-23-1
SMILES : O=C(OC)CCCCCCCCCCC(O)CCCCCC
CHEM : Octadecanoic acid, 12-hydroxy-, methyl ester
MOL FOR: C19 H38 O3
MOL WT : 314.51

Key result

Boiling pt.:

381.7 °C

Atm. press.:

101.3 kPa

Decomposition:

no

Remarks:

none known

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

 

 

Boiling Point: 381.70 deg C (Adapted Stein and Brown Method)

 

Melting Point: 118.88 deg C (Adapted Joback Method)

Melting Point: 109.21 deg C (Gold and Ogle Method)

Mean Melt Pt : 114.04 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 114.04 deg C (Mean Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 381.70 deg C (estimated))

 (Using MP: 114.04 deg C (estimated))

  VP: 1.91E-008 mm Hg (Antoine Method)

   : 2.54E-006 Pa (Antoine Method)

  VP: 8.39E-008 mm Hg (Modified Grain Method)

   : 1.12E-005 Pa (Modified Grain Method)

  VP: 6.16E-006 mm Hg (Mackay Method)

   : 0.000821 Pa (Mackay Method)

 Selected VP: 8.39E-008 mm Hg (Modified Grain Method)

       : 1.12E-005 Pa (Modified Grain Method)

 Subcooled liquid VP: 6.34E-007 mm Hg (25 deg C, Mod-Grain method)

           : 8.46E-005 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE  

-------+-----+--------------------+----------+---------

 Group | 2 | -CH3       |  21.98 |  43.96

 Group | 15 | -CH2-       |  24.22 | 363.30

 Group | 1 | >CH-       |  11.86 |  11.86

 Group | 1 | -COO- (ester)   |  78.85 |  78.85

 Group | 1 | -OH (secondary)  |  80.63 |  80.63

  *  |   | Equation Constant |     | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 776.78

RESULT- corr | BOILING POINT in deg Kelvin | 654.86

       | BOILING POINT in deg C    | 381.70

-------------------------------------------------------

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE  

-------+-----+--------------------+----------+---------

 Group | 2 | -CH3       |  -5.10 | -10.20

 Group | 15 | -CH2-       |  11.27 | 169.05

 Group | 1 | >CH-       |  12.64 |  12.64

 Group | 1 | -COO- (ester)   |  53.60 |  53.60

 Group | 1 | -OH (secondary)  |  44.45 |  44.45

  *  |   | Equation Constant |     | 122.50

=============+====================+==========+=========

  RESULT  | MELTING POINT in deg Kelvin | 392.04

       | MELTING POINT in deg C    | 118.88

-------------------------------------------------------

 

 

Conclusions:

The boiling point of the substance is estimated to be 381.70 ˚C at 101.3 kPa using U.S. EPA EPI-Suite MPBPVP 1.43.

Description of key information

381.70 ˚C (est.)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

381.7 °C