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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
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
Remarks:
The EPISuite model is considered to be a well-developed model. The chemistry appears to be within the domains of the model.
Justification for type of information:
Modelled data using acceptable model.

Data source

Reference
Reference Type:
other: modelled data
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data using acceptable model
GLP compliance:
no
Type of method:
other: modelled data

Test material

Constituent 1
Chemical structure
Reference substance name:
Diphenyl phosphonate
EC Number:
225-202-8
EC Name:
Diphenyl phosphonate
Cas Number:
4712-55-4
Molecular formula:
C12H11O3P
IUPAC Name:
diphenyl phosphonate
Test material form:
liquid

Results and discussion

Melting / freezing point
Melting / freezing pt.:
81.72 °C
Atm. press.:
1 atm
Remarks on result:
not measured/tested

Any other information on results incl. tables

MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match:
Name : Phosphonic acid, diphenyl ester
CAS Num : 004712-55-4
Exp MP (deg C): 12
Exp BP (deg C): ---
Exp VP (mm Hg): ---
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 346.13 deg C (Adapted Stein and Brown Method)
Melting Point: 75.00 deg C (Adapted Joback Method)
Melting Point: 88.44 deg C (Gold and Ogle Method)
Mean Melt Pt : 81.72 deg C (Joback; Gold,Ogle Methods)
Selected MP: 81.72 deg C (Mean Value)

Applicant's summary and conclusion

Conclusions:
The modelled melting point is 81.72 C at 1 atm.
Executive summary:

The modelled results are as follows:


MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match:
Name : Phosphonic acid, diphenyl ester
CAS Num : 004712-55-4
Exp MP (deg C): 12
Exp BP (deg C): ---
Exp VP (mm Hg): ---
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 346.13 deg C (Adapted Stein and Brown Method)
Melting Point: 75.00 deg C (Adapted Joback Method)
Melting Point: 88.44 deg C (Gold and Ogle Method)
Mean Melt Pt : 81.72 deg C (Joback; Gold,Ogle Methods)
Selected MP: 81.72 deg C (Mean Value)


-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -O- (nonring) | 22.23 | 44.46
Group | 1 | O=P< | 50.00 | 50.00
Group | 10 | CH (aromatic) | 8.13 | 81.30
Group | 2 | -C (aromatic) | 37.02 | 74.04
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 372.30
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C | 75.00
-------------------------------------------------------