Registration Dossier
Registration Dossier
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EC number: 225-202-8 | CAS number: 4712-55-4
Boiling point
Administrative data
- Endpoint:
- boiling 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:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data
- GLP compliance:
- no
- Type of method:
- other: modelled dat
Test material
- 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
Constituent 1
Results and discussion
Boiling point
- Boiling pt.:
- 346.13 °C
- Atm. press.:
- 1 atm
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)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -O- (nonring) | 25.16 | 50.32
Group | 1 | O=P< | 107.23 | 107.23
Group | 10 | CH (aromatic) | 28.53 | 285.30
Group | 2 | -C (aromatic) | 30.76 | 61.52
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 702.55
RESULT- corr | BOILING POINT in deg Kelvin | 619.29
| BOILING POINT in deg C | 346.13
-------------------------------------------------------
Applicant's summary and conclusion
- Conclusions:
- Boiling Point: 346.13 deg C (Adapted Stein and Brown Method)
- Executive summary:
The model 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)
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