1-hydroxyoctan-2-one

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

Principles of method if other than guideline:

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.2 and OECD Test Guideline 103.

The sample is charged to a sample tube & a boiling capillary, which is fused about 1 cm above the lower end, is placed in the sample tube. The level to which the test substance is added is such that the fused section of the boiling capillary is below the surface of the sample. The sample is then heated at 3°C/min, which is reduced to 1°C/min at about 10°C below the expected boiling point. When the boiling temperature is approached, bubbles begin to emerge rapidly from the capillary. The boiling point is defined as the temperature at which on momentary cooling, the bubbles stop and fluid starts rising in the capi llary.

This method has an estimated accuracy of ± 2°C (up to 600°C).

GLP compliance:

yes (incl. QA statement)

Type of method:

method according to Siwoloboff

Key result

Boiling pt.:

189.7 °C

Atm. press.:

102 kPa

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

August 2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Qualifier:

no guideline followed

Principles of method if other than guideline:

MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:

Tb  =  198.2  + Σ( ni * gi )

where  gi  is a group increment value and  ni  is the number of times the group occurs in the compound.  The resulting  Tb  (deg K) is then corrected by one of the following equations:

Tb (corr)  =  Tb  -  94.84  +  0.5577 Tb  -  0.0007705 (Tb)2   [Tb <= 700 K]

Tb (corr)  =  Tb  + 282.7  -  0.5209 Tb     [Tb > 700 K]

The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).

GLP compliance:

no

Specific details on test material used for the study:

The following SMILES string was used as input to the MPBPWIN v1.43 model for predicting the boiling point of 1-hydroxyoctan-2-one:
CCCCCCC(CO)=O

Key result

Boiling pt.:

ca. 237.8 °C

Atm. press.:

ca. 101 kPa

Executive summary:

The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the boiling point of 1-hydroxyoctan-2 -one.

The following SMILES string was used as input to the model:

CCCCCCC(CO)=O

The boiling point of the substance is predicted to be 237.8°C at 101kPa

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

189.7 °C