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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:
other: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of chemical 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5)
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of test material: 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride / Basic Red 12 / C.I. 48070
- IUPAC name: 1,3,3-trimethyl-2-[(1E)-3-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3H-indol-1-ium chloride
- Molecular formula: C25H29ClN2
- Molecular weight: 392.971 g/mole
- Smiles : c12c(C(C)(C)C(\N1C)=C/C=C/C=1C(c3ccccc3[N+]1C)(C)C)cccc2.[ClH-]
- Inchl: 1S/C25H29N2.ClH/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;/h7-17H,1-6H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid crystalline powder (Violet)
Key result
Melting / freezing pt.:
263.39 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43, the melting point of chemical 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl] -1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was estimated to be 263.39 ˚C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical

2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was predicted.

The melting point of chemical 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was estimated to be 263.39 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of chemical 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl] -1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was  estimated to be 263.39 ˚C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
263.39 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical

2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was predicted.

The melting point of chemical 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride (CAS no. 6320-14-5) was estimated to be 263.39 ˚C.