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Physical & Chemical properties

Melting point / freezing point

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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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
MPBPVP v.1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: OC(=O)C(CCC=C(C)C)=C4C(CC2(C)C4CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(=O)(C)

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"

6. ADEQUACY OF THE RESULT
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

Joback, K.G. 1982. A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques. Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984.

Reid, R.C., Prausnitz, J.M. and Poling, B.E. 1987. The Properties of Gases and Liquids. Fourth edition. NY: McGraw-Hill, Inc., Chapter 2.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: O=S(=O)(OCCN)O
Key result
Melting / freezing pt.:
83.45 °C
Remarks on result:
other: QSAR predicted value

MPBPVP (v.1.43) predicted that the test item has a melting point of 83.45 ºC.

Conclusions:
The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).
Executive summary:

The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).

Description of key information

Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
83.45 °C

Additional information