1,1,1,3,3,3-hexafluoro-2-methoxypropane

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Principles of method if other than guideline:

No details on methods used but work performed at a prominent National research laboratory.

GLP compliance:

no

Type of method:

other: Not Reported

Specific details on test material used for the study:

CH3OCH(CF3)2

Key result

Boiling pt.:

50.95 °C

Atm. press.:

1 atm

Conclusions:

The boiling point of the substance is reported to be 50.95 deg C.

Executive summary:

In a peer-reviewed scientific journal, the authors from a prominent National research laboratory reported a boiling point of 50.95 deg C for the substance.

Reference 2

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Principles of method if other than guideline:

Method not reported.

GLP compliance:

no

Type of method:

other: Not Reported

Specific details on test material used for the study:

Reported as: CF3CH(OCH3)CF3 and 2-substituted 1,1,1,3,3,3-hexafluoropropanes

Key result

Boiling pt.:

50 °C

Atm. press.:

1 atm

Conclusions:

The boiling point of the substance is reported to be 50 deg C.

Executive summary:

In a peer reviewed scientific journal, the authors report a boiling point of the substance of 50 deg C.

Reference 3

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

24 April 2019

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:

1. SOFTWARE : US EPA MPBPWin v1.43

2. MODEL (incl. version number) : MPBPWin v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : COC(C(F)(F)F)C(F)(F)F

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The estimation methodology for 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). The Stein and Brown (1994) method is a group contribution QSAR method that calculates boiling point of a compound by adding group increment values. Since this software also uses boiling point to estimate the vapor pressure and since a reliable measured value for vapor pressure was available for the substance, the accuracy of the model was maximized by running the model multiple times using a user-entered temperature of 25 deg C and various user-entered boiling point values until a vapor pressure (according to the Antoine Method) equivalent to the measured vapor pressure of 36.05 kPa was returned by the software. A user-input boiling point of 53.6 deg C resulted in a Vapor Pressure estimate (Antoine Method) of 36.0 kPa. The software developers indicate that, "for maximum VP accuracy, good experimental Boiling Points and/or Melting Points should be entered on the data entry screen..." Therefore, accuracy is also maximized when this concept is applied in reverse. For the substet of compounds with known boiling points and melting points, the following statistical accuracy has been reported:

- n = 1642
- r2 = 0.949
- std deviation = 0.59
  - avg deviation = 0.32

5. APPLICABILITY DOMAIN : There is no universally accepted definition of the model domain but the model is reported to be most reliable when the target substance falls within the molecular weight range of the training set and/or that have more instances of a given fragment than the maximum for all training set compounds. In that regard, the target substance, with a molecular weight of 182.07 and C, CH, CH3, O, and F fragments, falls well within the training set having a molecular weight range of 16 - 943 and a large number of compounds with like frangments. In addition, the software developer states that "The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting vapor pressure..." This accuracy, as applicable to the use of the software in this instance, is described above.

6. ADEQUACY OF THE RESULT: The predicted Boiling Point, when derived by targeting a result equivalent to a reliable measured vapor pressure value, is 53.6 deg C. This value compares nicely with the boiling points reported in the literature of 50 to 51 deg C.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR Estimate Using EPA MPBPWin v1.43

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

SMILES : COC(C(F)(F)F)C(F)(F)F
CHEM : 1,1,1,3,3,3-Hexafluoro-2-methoxypropane
MOL FOR: C4 H4 F6 O1
MOL WT : 182.07

Key result

Boiling pt.:

ca. 53.6 °C

Atm. press.:

1 atm

Conclusions:

The estimated boiling point of the substance is 53.6 deg C.

Executive summary:

QSAR estimation using U.S. EPA MPBPWin v1.43 predicts a boiling point of 53.6 deg C for the substance in order to yield an estimated vapor pressure (Antoine Method) equivalent to the measured vapor pressure of 36.05 kPa.

Description of key information

A measured boiling point value of the substance is reported to be 50.95 deg C. In a second publication, a boiling point of 50 deg C was reported. Using a QSAR model that predicts vapor pressure using the Antoine Method from a substance's boiling point, a boiling point of 53.6 deg C resulted in a vapor pressure equivalent to the measured vapor pressure of 36.05 kPa. This additional published value and the QSAR estimate both support a weight of evidence approach that the boiling point of the test substance is approximately 50.95 deg C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

50.95 °C