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EC number: 239-938-2 | CAS number: 15834-05-6
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Council Regulation (EC) N° 440/2008
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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
- Conclusions:
- The vapour pressure of Neopentyl Glycol Dipelargonate was found to be 7.6 x 10-4 Pa at 25°C.
- 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
- 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
- Conclusions:
- The estimated vapour pressure was 0.00162 Pa
Referenceopen allclose all
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.
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
-------------------------------------------------------
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 Pa @ 25°C.
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