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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:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
according to
Guideline:
other: QSAR data
Principles of method if other than guideline:
MPBPWIN (v.1.43)
GLP compliance:
no
Remarks:
not applicable to QSAR models
Type of method:
other: QSAR
Melting / freezing pt.:
50.88 °C
Atm. press.:
0.003 mm Hg
Decomposition:
no
Sublimation:
no

Overview of QSARs estimations on melting/freezing point of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method

 

Results

Remarks

Reference

QSAR estimate

Melting Point:   51.63 deg C (Adapted Joback Method)

Melting Point:   50.13 deg C (Gold and Ogle Method)

Mean Melt Pt :   50.88 deg C (Joback; Gold,Ogle Methods)

 Selected MP:   50.88 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 50.88 deg C (Weighted Value) was established.
Executive summary:

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 50.88  deg C (Weighted Value) was established.

Description of key information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 50.88  deg C (Weighted Value) was established.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
50.88 °C

Additional information