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Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

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Administrative data

Link to relevant study record(s)

Reference
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.

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

-------------------------------------------------------

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.

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.