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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:
data from handbook or collection of data
Qualifier:
no guideline required
Principles of method if other than guideline:
No information is provided regarding the guideline followed
Boiling pt.:
>= 145 - <= 148 °C
Atm. press.:
1 013 hPa
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
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).

MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR MpBpWIN
Boiling pt.:
151.81 °C
Atm. press.:
1 013 hPa

Description of key information

Value from Merck SDS is supported by QSAR prediction.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
145 °C

Additional information