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Physical & Chemical properties

Flash point

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Reference
Endpoint:
flash point, other
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids
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
Calculating Flash Point

The flash point of a substance is commonly defined as the minimum temperature at which it emits sufficient vapor to form an ignitable mixture. An "ignitable mixture" is in turn defined as a fuel-air mixture within the explosive range (i.e., with a gaseous fuel concentration in air between the lower and upper flammability limits of the fuel) that is capable of propagating flame away from a source of ignition.

Although flash points are normally associated with flammable or combustible liquids, they are also useful for characterizing solids that sublime, as they indicate the relative ease with which substances can be ignited at a given temperature. Typical measured values range from –36°F (–38°C) for acetaldehyde to 450°F (232°C) for diisooctyl phthalate. Note that these are closed-cup flashed points that are measured by ACD/Boiling Point.

The general principle of boiling point and flash point calculation is as follows:
1. Structure input.
2. Program finds all compounds which are maximally similar to this structure in an internal database with compounds having experimental boiling point (BP) and flash point (FP) values.
3. Program builds single and multiple regression equations FP vs BP, BP2, √BP, and MV (Molar Volume).
4. Program calculates boiling point for drawn structure.
5. Program calculates flash point for drawn compound using regression equation obtained in point 3.

Note: The program has few different levels of similarity determination. If there are not enough similar compounds for a drawn structure, then we use a pre-obtained equation:

FP(F) = 1.0886·BP(K) – 348.3436

References

Warren J. Lyman, William F. Reehl, David H. Rosenblatt. Handbook of Chemical Property Estimation Methods.
Guideline:
other: REACH Guidance on QSARs R.6
Specific details on test material used for the study:
SMILES : O=C(NCCO)CCCCCCCCCCC(O)CCCCCC
Key result
Flash point:
269 °C
Atm. press.:
760 Torr
Remarks on result:
other:
Remarks:
QSAR predicted value

Description of key information

The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids

Key value for chemical safety assessment

Additional information

The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids