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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 Sodium 2-[(1-oxododecyl)amino]ethanesulphonate
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of the test material: sodium 2-[(1-oxododecyl)amino]ethanesulphonate/ Sodium lauroyl taurate
- IUPAC name: sodium 2-[(1-oxododecyl)amino]ethanesulphonate
- Molecular formula: C14H29NO4S.Na
- Molecular weight: 329.4342 g/mol
- Smiles: CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
- Inchi : 1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
- Substance type: Organic
- Physical state : Solid white powder
Key result
Melting / freezing pt.:
304.11 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43, the melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was estimated to be 304.11˚C
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was predicted.

The melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was estimated to be 304.11 ˚C

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was  estimated to be 304.11˚C

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
304.11 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was predicted.

The melting point of chemical Sodium 2-[(1-oxododecyl)amino]ethanesulphonate was estimated to be 304.11 ˚C

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