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Physical & Chemical properties

Auto flammability

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Administrative data

Endpoint:
auto-ignition temperature (liquids)
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure: The models that are developed have predictive ability in the range of the experimental error of autoignition temperature measurements. Therefore these results are conparable to experimental measurements.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
1997
Report Date:
1996

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
not given
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Test material form:
liquid

Results and discussion

Auto-ignition temperature (liquids / gases)open allclose all
Auto-ignition temperature:
ca. 230 - ca. 276 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: hexane
Auto-ignition temperature:
ca. 298 - ca. 301 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: 2-methylpentane
Key result
Auto-ignition temperature:
ca. 276 - ca. 315 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: 3-methylpentane

Any other information on results incl. tables

   type 1 model  type 2 model  type 3 model
 hexane  276 °C  237 °C  230 °C
 2-methylpentane  298 °C  301 °C  301 °C
 3-methylpentane  276 °C  302 °C  315 °C

Applicant's summary and conclusion

Conclusions:
The calculated auto flammabilities of hexane, 2-methylpentane and 3-methylpentane were 230-276, 298-301 and 276-315 °C, respectively.
Executive summary:

A quantitative structure-property relationship study was performed to develop mathematical models that relate the structures of a heterogeneous group of organic compounds to their autoignition temperature values. Only the results in hexane, 2-methylpentane and 3-methylpentane are documented here.