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Physical & Chemical properties

Boiling point

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Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
other information
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 limited documentation / justification

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: MPBPWIN (TM) v1.43
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
MPBPWIN™ is the estimation module in EPI Suite™ that predicts melting point (MP), boiling point (BP) and vapor pressure (VP).
Boiling point is estimated using an adaption of the Stein and Brown (1994) method which is also a group contribution method.

Results and discussion

Boiling point
Boiling pt.:
107.88 °C
Remarks on result:
other: Adapted Stein and Brown Method

Any other information on results incl. tables

MPBPWIN (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : C(C(=O)C(F)(F)F)Br

CHEM : 3-bromo-1,1,1-trifluoroacetone

MOL FOR: C3 H2 Br1 F3 O1

MOL WT : 190.95

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

Boiling Point: 107.88 deg C (Adapted Stein and Brown Method)

Melting Point: -35.67 deg C (Adapted Joback Method)

Melting Point: -50.67 deg C (Gold and Ogle Method)

Mean Melt Pt : -43.17 deg C (Joback; Gold,Ogle Methods)

Selected MP: -43.17 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 107.88 deg C (estimated))

(MP not used for liquids)

VP: 32.9 mm Hg (Antoine Method)

: 4.38E+003 Pa (Antoine Method)

VP: 29.5 mm Hg (Modified Grain Method)

: 3.93E+003 Pa (Modified Grain Method)

VP: 32.7 mm Hg (Mackay Method)

: 4.36E+003 Pa (Mackay Method)

Selected VP: 31.2 mm Hg (Mean of Antoine & Grain methods)

: 4.16E+003 Pa (Mean of Antoine & Grain methods)

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

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

Group | 1 | -CH2- | 24.22 | 24.22

Group | 1 | >C< | 4.50 | 4.50

Group | 3 | -F | 0.13 | 0.39

Group | 1 | -Br | 76.28 | 76.28

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

* | | Equation Constant | | 198.18

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

RESULT-uncorr| BOILING POINT in deg Kelvin | 375.10

RESULT- corr | BOILING POINT in deg Kelvin | 381.04

| BOILING POINT in deg C | 107.88

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

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

Group | 1 | -CH2- | 11.27 | 11.27

Group | 1 | >C< | 46.43 | 46.43

Group | 3 | -F | -15.78 | -47.34

Group | 1 | -Br | 43.43 | 43.43

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

* | | Equation Constant | | 122.50

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

RESULT | MELTING POINT in deg Kelvin | 237.49

| MELTING POINT in deg C | -35.67

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

Applicant's summary and conclusion