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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
flash point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
23.06.2014
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: - standard calculation automatically conducted by SciFinder - methods are not described in detail
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs)
GLP compliance:
no
Type of method:
other: QSAR

Test material

Constituent 1
Reference substance name:
122961-24-4
Cas Number:
122961-24-4
IUPAC Name:
122961-24-4
Constituent 2
Reference substance name:
Phenol, 4-(1,3-dimethylheptyl)-2-methyl-
IUPAC Name:
Phenol, 4-(1,3-dimethylheptyl)-2-methyl-
Constituent 3
Reference substance name:
63302-89-6
Cas Number:
63302-89-6
IUPAC Name:
63302-89-6
Constituent 4
Reference substance name:
Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-
IUPAC Name:
Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-
Constituent 5
Reference substance name:
4-nonyl-o-cresol
EC Number:
238-392-2
EC Name:
4-nonyl-o-cresol
Cas Number:
14417-90-4
IUPAC Name:
2-methyl-4-nonylphenol
Constituent 6
Reference substance name:
Phenol, 2-methyl-4-nonyl-
IUPAC Name:
Phenol, 2-methyl-4-nonyl-
Constituent 7
Reference substance name:
1988-27-8
Cas Number:
1988-27-8
IUPAC Name:
1988-27-8
Constituent 8
Reference substance name:
Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-
IUPAC Name:
Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-
Test material form:
not specified
Details on test material:
Values were calculated for the following four Isomers of para-nonyl-ortho-cresol, branched, based on their structure:
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6
- Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8

Results and discussion

Flash pointopen allclose all
Flash point:
> 144.1 - < 159.7 °C
Atm. press.:
760 Torr
Remarks on result:
other: value for Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4
Flash point:
> 141.6 - < 157.2 °C
Atm. press.:
760 Torr
Remarks on result:
other: value for Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6
Flash point:
> 153.3 - < 168.9 °C
Atm. press.:
760 Torr
Remarks on result:
other: value for Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4
Flash point:
> 145 - < 160.6 °C
Atm. press.:
760 Torr
Remarks on result:
other: value for Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8

Applicant's summary and conclusion

Conclusions:
Flash point values were calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs)
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4: 151.9±7.8 °C
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6: 149.4±7.8 °C
- Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4: 161.1±7.8 °C
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8: 152.8±7.8 °C
Executive summary:

For the following isomers of para-nonyl-ortho-cresol, branched, which are potentially present in this substance, values for the flash point were found in SciFinder. They were calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs).

- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4: 151.9±7.8 °C

- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6: 149.4±7.8 °C

- Phenol, 2 -methyl-4 -nonyl-, CAS 14417-90 -4: 161.1±7.8 °C

- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8: 152.8±7.8 °C

This entry is deemed to have a Klimisch Score of 4 as the methods are not described in detail.