Salicylonitrile

Density

Link to relevant study record(s)

Reference

Endpoint:

density, other

Remarks:

Density derived from crystallographic measurements

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Well documented study, non-standard method. The density derived from crystallographic measurements will represent the ideal case of a single crystal. The crystal structure was successfully solved with a good quality data set (final R=4%). The structure does not require special consideration (e.g. contains solvent; very dense or very open structure; large number of subunits in the assymetric unit cell, or heterogenous subunits, such that the symmetry or packing is uncertain).

Qualifier:

no guideline followed

Principles of method if other than guideline:

The density is calculated from the known volume of the unit cell, the number of molecules per unit cell, and the molecular weight. The unit cell and number of molecules per unit cell are derived from the solved x-ray crystal structure.

GLP compliance:

no

Type of method:

other: crystallographic

Type:

density

Density:

1.243 g/cm³

Temp.:

20 °C

Colourless prism: 0.35x0.2x0.2mm

Unit cell (Orthorhombic, Pbca): a=7.4614(4)Å, b=16.5571(13)Å, c=20.6129(14)Å, V=2546.5(3)Å3, Z=16, based on 25 indexed reflections.

Conclusions:

The crystal structure was successfully solved with a good quality data set (final R=4%). The density derived from crystallographic measurements will represent the ideal case of a single crystal. The structure does not require special consideration (e.g. contains solvent; very dense or very open structure; large number of subunits in the assymetric unit cell, or heterogenous subunits, such that the symmetry or packing is uncertain) and as such the density derived from xray crystallography is considered to be reliable and suitable for risk assessment purposes.

Description of key information

1.243 g/cm3, 20°C, crystallography, Beswick 1996

Key value for chemical safety assessment

Relative density at 20C:

1.243

Additional information

The density derived from crystallographic measurements represents the ideal case of a single crystal. The crystal structure was successfully solved with a good-quality data-set (final R=4%), and the structure does not require special consideration e.g. it doesn't contain solvent; have a very dense or very open structure; a large number of subunits in the asymmetric unit cell, or heterogeneous subunits, such that the symmetry or packing is uncertain. In accordance with Regulation (EC) No. 1907/2006, Annex XI, 1.1.1, the available data for density is considered to be sufficiently documented, valid for the endpoint, and adequate for the purposes of risk assessment, and classification and labeling.