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EC number: 215-413-3 | CAS number: 1326-03-0
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)
- 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.
Reference
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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