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Boiling point

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Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer reviewed database
Principles of method if other than guideline:
experimental result
GLP compliance:
not specified
Type of method:
other: no details available
Boiling pt.:
261 °C
Decomposition:
no
Remarks on result:
other: No information on pressure given
Conclusions:
Boiling point = 261°C
Executive summary:

Boiling point = 261°C of the test substance, reported in a peer-reviewed database.

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically accepted calculation method
Justification for type of information:
1. SOFTWARE
EPIWIN v4.1

2. MODEL (incl. version number)

MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QPRF

5. APPLICABILITY DOMAIN
please refer to attached QMRF

Guideline:
other: ECHA Guidance on QSARs R.6
Principles of method if other than guideline:
MPBPWIN program (v 1.43): scientifically accepted calculation method for organic chemicals

- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR estimation
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Boiling pt.:
234.42 °C
Atm. press.:
760 mm Hg
Remarks on result:
other: Adapted Stein and Brown Method

Experimental Database Structure Match:

 Name     :  METHYL STYRYL KETONE

 CAS Num  :  000122-57-6

 Exp MP (deg C):  41.5

 Exp BP (deg C):  261

 Exp VP (mm Hg):  1.24E-02  (extrapolated)

        (Pa   ):  1.65E+000

 Exp VP (deg C):  25

 Exp VP ref    :  PERRY,RH & GREEN,D (1984)

Experimental Database Structure Match:

 Name     :  4-Phenyl-but-3-en-2-one

 CAS Num  :  001896-62-4

 Exp MP (deg C):  42

 Exp BP (deg C):  262

 Exp VP (mm Hg):  ---

SMILES : CC(=O)C=Cc1ccccc1

CHEM   :

MOL FOR: C10 H10 O1

MOL WT : 146.19

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Boiling Point:  234.42 deg C (Adapted Stein and Brown Method)

Melting Point:    0.57 deg C (Adapted Joback Method)

Melting Point:   23.21 deg C (Gold and Ogle Method)

Mean Melt Pt :   11.89 deg C (Joback; Gold,Ogle Methods)

 Selected MP:   11.89 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 262.00 deg C (exp database))

 (Using MP: 42.00 deg C (exp database))

   VP:  0.00997 mm Hg (Antoine Method)

     :  1.33 Pa  (Antoine Method)

   VP:  0.01 mm Hg (Modified Grain Method)

     :  1.34 Pa  (Modified Grain Method)

   VP:  0.0175 mm Hg (Mackay Method)

     :  2.33 Pa  (Mackay Method)

 Selected VP:  0.01 mm Hg (Modified Grain Method)

            :  1.34 Pa (Modified Grain Method)

 Subcooled liquid VP:  0.0183 mm Hg (25 deg C, exp database VP )

                    :  2.43 Pa  (25 deg C, exp database VP )

-------+-----+--------------------+----------+---------

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   21.98  |   21.98

Group |  2  |  =CH-              |   27.95  |   55.90

Group |  1  |  >C=O (nonring)    |   71.53  |   71.53

Group |  5  |  CH (aromatic)     |   28.53  |  142.65

Group |  1  |  -C (aromatic)     |   30.76  |   30.76

  *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  521.00

RESULT- corr |  BOILING POINT in deg Kelvin  |  507.58

            |  BOILING POINT in deg C       |  234.42

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   -5.10  |   -5.10

Group |  2  |  =CH-              |    8.73  |   17.46

Group |  1  |  >C=O (nonring)    |   61.20  |   61.20

Group |  5  |  CH (aromatic)     |    8.13  |   40.65

Group |  1  |  -C (aromatic)     |   37.02  |   37.02

  *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

  RESULT    |  MELTING POINT in deg Kelvin  |  273.73

            |  MELTING POINT in deg C       |    0.57

-------------------------------------------------------

Conclusions:
The boiling point of the substance 4-phenylbutenone was calculated to be 234.42 °C by taking the adapted Stein and Brown Method of the MPBPWIN program v1.43 into account. Finally, an experimental value is also stated in the database of the program: 261 °C.
Executive summary:

The estimation of the boiling point at 760 mm Hg (as well as melting point and vapour pressure) can be done by the MPBPWIN program (v1.43) owned by the U.S. Environmental Protection Agency (Chemservice GmbH, 2011). No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. This program requires just the input of the chemical structure of the desired compound by SMILES notation. The estimation methodology for the boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994). By taking this method into account the substance 4-phenylbutenone has an estimated boiling point of 234.42 °C. Finally, an experimental value is also stated in the database of the program, which confirms the estimated result: 261 °C.

Endpoint:
boiling point
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation with ACD Labs software v9.1, which provides structure-based predictions physicochemical properties, ADME and toxicity parameters, NMR spectra & nomenclature.
GLP compliance:
no
Remarks:
Not applicable.
Type of method:
other: estimated by calculation
Boiling pt.:
260.8 °C
Atm. press.:
760 Torr
Decomposition:
no
Conclusions:
Boiling point = 260.8±9.0 °C (at 760 Torr = 101325 Pa)
Executive summary:

The estimation of the boiling point at 760 Torr (= 101325 Pa) has been calculated to be 260.8±9.0 (with ACD Labs software v9.1).

Description of key information

1a) Boiling point: 234.4 °C [Adapted Stein and Brown Method; calculation with MPBPVPWIN v1.43 (EPIWIN software by US-EPA)]
1b) Boiling point: 261 °C [exp. data; MPBPWIN 1.43 (EPIWIN software by US-EPA)]
2) Boiling point: 261°C [GESTIS substance database]

3) Boiling point: 260.8±9.0 °C (at 760 Torr = 101325 Pa) [Calculation (ACD Labs software v9.1)]

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
261 °C

Additional information

The boiling point of the substance 4-phenylbutenone was calculated to be 234.42 °C by taking the adapted Stein and Brown Method of the MPBPWIN program v1.43 into account. Finally, an experimental value is also stated in the database of the program: 261 °C. In the GESTIS substance database a boiling point of 261 °C is reported, too. Further, the calculation with another program (ACD Labs software v9.1) resulted in a boiling point of 260.8±9.0 °C, which also confirms this result. Therefore, 261 °C was taken as key value for chemical safety assessment.