Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 303-153-4 | CAS number: 94158-80-2
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Qualifier:
- according to guideline
- Guideline:
- other: modelling database
- Principles of method if other than guideline:
- Estimation of melting point of test substance by Adapted Joback Method using the EPI Suite MP BP VP Program (v1.43).
- GLP compliance:
- not specified
- Type of method:
- other: Adapted Joback Method
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: No other details available.
- Conclusions:
- Based on the QSAR prediction done using the EPI Suite, the melting point of test substance was estimated to be 349.84 deg C.
- Executive summary:
The melting point of test substance was estimated by Adapted Joback Method using the EPI Suite MP BP VP Program (v1.43).
Based on the QSAR prediction done using the EPI Suite, the melting point of test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated to be 349.84 deg C.
Reference
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | =CH2 | -4.32 | -4.32
Group | 1 | =CH- | 8.73 | 8.73
Group | 2 | -OH (alcohol) | 44.45 | 88.90
Group | 1 | -O- (nonring) | 22.23 | 22.23
Group | 2 | >NH (nonring) | 52.66 | 105.32
Group | 2 | -N= (nonring) | 0.00 | 0.00
Group | 11 | CH (aromatic) | 8.13 | 89.43
Group | 12 | -C (aromatic) | 37.02 | 444.24
Group | 2 | C (3a aromatic) | 37.02 | 74.04
Group | 1 | -C(=O)NH2 | 230.00 | 230.00
Group | 3 | N (aromatic) | 68.40 | 205.20
Group | 1 | -Cl (to aromat) | 13.55 | 13.55
Group | 4 | >S(=O)(=O) | 150.00 | 600.00
Group | 1 | Metal (Na,K,Li) | 350.00 | 350.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 2349.82
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C | 349.84
-------------------------------------------------------
Description of key information
The melting point of test substance was estimated by Adapted Joback Method using the EPI Suite MP BP VP Program (v1.43).
Based on the QSAR prediction done using the EPI Suite, the melting point of test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated to be 349.84 deg C.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 349.84 °C
Additional information
The melting point of test substance was estimated by Adapted Joback Method using the EPI Suite MP BP VP Program (v1.43).
Based on the QSAR prediction done using the EPI Suite, the melting point of test substance1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated to be 349.84 deg C.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
