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Physical & Chemical properties

Melting point / freezing point

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Link to relevant study record(s)

Reference
Endpoint:
melting point/freezing point
Type of information:
(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:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=N(=O)c1cc(ccc1O)N(=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"

5. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"

Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Gold, P.I. and Ogle, G.J. 1969. Estimating thermophysical properties of liquids. Part 4 - Boiling, freezing and triple-point temperatures. Chem. Eng. 76: 119
Key result
Melting / freezing pt.:
118.46 °C
Remarks on result:
other: QSAR predicted value
Conclusions:
MPBPVPWIN predicted that the test item has a melting point of 118.46ºC
Executive summary:

MPBPVPWIN predicted that the test item has a melting point of 118.46ºC

Description of key information

Key study. MPBPVPWIN predicted that the test item has a melting point of 118.46ºC

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
118.46 °C

Additional information