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Melting point / freezing point

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Reference
Endpoint:
melting point/freezing point
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling database developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of chemical C.I. Pigment Violet 1
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of test material: C.I. Pigment Violet 1
- IUPAC name: Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate
- Molecular formula: C112H127MoN8O23PW
- Molecular weight (if other than submission substance): 2264.729736 g/mol
- Smiles : CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.OP(=O)(O)[O-].OS(=O)(=O)O.O=[Mo]=O
- Inchi : 1S/C28H30N2O3.Mo.H3O4P.H2O4S.2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-
16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;2*1-5(2,3)4;;/h9-18H,5-8H2,1-4H3;;(H3,1,2,3,4);(H2,1,2,3,4);;
- Substance type: Organic
- Physical state: Solid powder (purple)
Key result
Melting / freezing pt.:
>= 320 - <= 330 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43, the melting point of chemical C.I. Pigment Violet 1 was estimated to be 320 - 330˚C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical C.I. Pigment Violet 1 was predicted.

The melting point of chemical C.I. Pigment Violet 1 was estimated to be 320 - 330˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of chemical C.I. Pigment Violet 1 was  estimated to be 320 - 330˚C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
330 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical C.I. Pigment Violet 1 was predicted.

The melting point of chemical C.I. Pigment Violet 1 was estimated to be 320 - 330˚C.

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