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Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
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 limited documentation / justification
Justification for type of information:
SOFTWARE
ACD/Percepta

2. MODEL (incl. version number)
ACD/Labs Release 2017.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(NCCO)CCCCCCCCCCC(O)CCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculation of Vapor Pressure

The following equations are used to calculate vapor pressure at different temperatures:

log(VP) = 2.808 – φ·(BP760 – t) / (273.1 + t – 0.15·(BP760 – t))

where
## t – temperature (in °C)
## BP760 – boiling point at 760 mm Hg (normal boiling point)
## φ – the result of the calculation below:

φ = 4.19 + (n – 1)·0.2343 + 0.0021576·(BP760 [in °C] + 60)

where:
## n – the pre-assigned number related to the class of compound, which can be estimated according to the dependence of functional groups present in the compound. For example, for ethanol and amyl alcohol (non-aromatic OH–containing) n = 7, for acetic acid n = 4, for different amines n = 3, etc.
## BP760 – the boiling point at 760 mm Hg (normal boiling point).

The term φ together with the boiling point BP is also related to the enthalpy of vaporization:

ΔHVap = 2.303·R·BP·φ

where R is the molar gas constant.

Finally:

VP = 10log(VP)
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
not specified
Type of method:
other: predicted data
Specific details on test material used for the study:
SMILES : O=C(NCCO)CCCCCCCCCCC(O)CCCCCC
Key result
Temp.:
25 °C
Vapour pressure:
< 0.133 Pa
Remarks on result:
other:
Remarks:
QSAR predicted value
Conclusions:
ACD/Percepta predicted that test chemical has a vapour pressure < 0.133 Pa at 25°C.
Executive summary:

ACD/Percepta predicted that test chemical has a vapour pressure < 0.133 Pa at 25°C.

Description of key information

The estimated vapour pressure by using ACD/Percepta predicted that test chemical has a vapour pressure < 0.133 Pa at 25°C.

Key value for chemical safety assessment

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

Additional information

The estimated vapour pressure by using ACD/Percepta predicted that test chemical has a vapour pressure < 0.133 Pa at 25°C.