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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:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
according to guideline
Guideline:
other: QSAR data
Principles of method if other than guideline:
Estimation: EPI Suite (Mean or Weighted MP) , MPBPWIN (v.1.43)
GLP compliance:
no
Remarks:
not applicable to QSAR models
Type of method:
other: QSAR
Melting / freezing pt.:
29.19 °C
Atm. press.:
1 other: atm
Decomposition:
no
Sublimation:
no
Remarks on result:
other: The exact atmospheric pressure at which this result was determined is not stated, but may be assumed to be within the normal range of standard pressure.
Melting / freezing pt.:
12.66 °C
Atm. press.:
1 atm
Decomposition:
no
Sublimation:
no
Remarks on result:
other: According Adapted Joback Method

Overview of QSARs estimationson melting/freezing point of Alcohols, C12-14

 

Method

 

Results

Remarks

Reference

QSAR estimate

45.72 oC (Gold and Ogle method);

12.66 oC (adapted Joback Method);

29.19 deg C (Joback; Gold,Ogle Methods)

 

 Selected MP:  29.19 deg C (Mean Value)

 

Valid with restrictions (2); QSAR method;

Estimated values

MPBPWIN (v.1.43)

 

Conclusions:
Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 12.66 deg C was established according Adapted Joback Method
Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 29.19 deg C (Mean Value) was established.
Executive summary:

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 12.66 deg C was established according Adapted Joback Method

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 29.19 deg C (Mean Value) was established.

Description of key information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 29.19  deg C (Mean Value) was established.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
29.19 °C

Additional information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 29.19 deg C (Mean Value) was established.

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 12.66 deg C was established according Adapted Joback Method.