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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Qualifier:
according to
Guideline:
other: Modified Grain method
Deviations:
not applicable
Type of method:
other: Qsar
Remarks:
Modified Grain method
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0.002 Pa

SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCCC)CCCCCCCC

CHEM   : Nonanoic acid, 2,2-dimethyl-1,3-propanediyl ester

MOL FOR: C23 H44 O4

MOL WT : 384.60

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Boiling Point:  393.21 deg C (Adapted Stein and Brown Method)

Melting Point:   32.89 deg C (Adapted Joback Method)

Melting Point:  115.94 deg C (Gold and Ogle Method)

Mean Melt Pt :   74.41 deg C (Joback; Gold,Ogle Methods)

 Selected MP:   46.73 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 393.21 deg C (estimated))

 (Using MP: 46.73 deg C (estimated))

   VP:  1.85E-006 mm Hg (Antoine Method)

     :  0.000246 Pa  (Antoine Method)

   VP:  7.69E-006 mm Hg (Modified Grain Method)

     :  0.00103 Pa  (Modified Grain Method)

   VP:  1.52E-005 mm Hg (Mackay Method)

     :  0.00202 Pa  (Mackay Method)

 Selected VP:  7.69E-006 mm Hg (Modified Grain Method)

            :  0.00103 Pa (Modified Grain Method)

 Subcooled liquid VP:  1.21E-005 mm Hg (25 deg C, Mod-Grain method)

                    :  0.00162 Pa  (25 deg C, Mod-Grain method)

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

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

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

Group |  4  |  -CH3              |   21.98  |   87.92

Group | 16  |  -CH2-             |   24.22  |  387.52

Group |  1  |  >C<               |    4.50  |    4.50

Group |  2  |  -COO- (ester)     |   78.85  |  157.70

Corr  |  1  |  Diester-type      |  -35.00  |  -35.00

  *   |     |  Equation Constant |          |  198.18

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

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  800.82

RESULT- corr |  BOILING POINT in deg Kelvin  |  666.37

            |  BOILING POINT in deg C       |  393.21

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

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

TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

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

Group |  4  |  -CH3              |   -5.10  |  -20.40

Group | 16  |  -CH2-             |   11.27  |  180.32

Group |  1  |  >C<               |   46.43  |   46.43

Group |  2  |  -COO- (ester)     |   53.60  |  107.20

Corr  |  1  |  Diester-type      | -130.00  | -130.00

  *   |     |  Equation Constant |          |  122.50

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

  RESULT    |  MELTING POINT in deg Kelvin  |  306.05

            |  MELTING POINT in deg C       |   32.89

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

Conclusions:
The estimated vapour pressure was 0.00162 Pa
Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
no
Qualifier:
according to
Guideline:
other: Council Regulation (EC) N° 440/2008
Version / remarks:
30 May 2008
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
effusion method: vapour pressure balance
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0.001 Pa
Remarks on result:
other: Calculated by using Antoine constants

Results

A summary is shown below:

   

Run 3

  

Run 4

 Correlation

 -0.9986

  -0.9837

 Slope

 -3623.6

 -3243.1

 Intercept

  9.015

  7.771

 Log Vp at 25°C

  -3.14

  -3.11

 Vp (Pa) at 25°C

 7.27 x 10-4

  7.82 x 10-4

The mean vapour pressure at 25°C was 7.6 x 10-4 Pa.

Conclusions:
The vapour pressure of Neopentyl Glycol Dipelargonate was found to be 7.6 x 10-4 Pa at 25°C.

Description of key information

0.00076 Pa at 25 °C

Key value for chemical safety assessment

Vapour pressure:
0.001 Pa
at the temperature of:
25 °C

Additional information

The measured value according to OECD 104 is 0.00076 at 25 °C