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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

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Administrative data

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:
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:
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