Data Fields and Field Descriptions
| Data Field |
Field Description |
| CAS Index Name |
The chemical substance name according to Chemical Abstracts
Service Name Guide. |
| Synonym |
Alternate chemical name. |
| Molecular Formula |
A listing of the types and numbers of atoms present in the
compound. The Hill order convention is used. Element symbols are
case-sensitive. |
| CAS Registry Number |
The number assigned to each unique compound by the Chemical
Abstracts Service. |
| Beil RN |
The Beilstein Registry Number is a unique identifier in the
Beilstein Database from the Beilstein Institute, Frankfurt. |
| Beilstein Reference |
All references are from the fourth edition of Handbuch der
Organische Chemie. A typical reference appears as 5-18-11-01234
indicating the information referenced is found on page 1234 in
the 5th Series, Volume 18, Subvolume 11. |
| Molecular Weight |
Molecular weights are based on the 1989 IUPAC atomic weights. |
| Melting Point [°C] |
Presence of the letters "dec" indicates the compound
decomposes at the temperature indicated. No distinction is made
as to whether the decomposition occurs before the melting point
is reached or whether it occurs during melting. Many compounds
are salts or hydrates and lose an acid or water when heated.
Such a reaction is indicated by -HCL (if the salt is a
hydrochloride) or -H2O (if the compound is a hydrate) for the
temperature at which the loss begins to occur. |
| Boiling Point [°C] |
A number displayed without a superscript is the normal boiling
point in °C (at a pressure of 101,325 Pa or 760 mmHg). When
a superscript is present, it indicates the pressure in mmHg to
which the boiling point refers. Note that the property search
mode operates only on the normal boiling points. |
| Density [g/cm3] |
All entries are true density values in units of g/cm3.
The temperature in °C at which the density value applies is
given as a superscript. The number of decimal places given
provides a rough estimate of the accuracy of the value. |
| Refractive Index |
Refractive index is the ratio of the speed of electromagnetic
radiation in free space to the speed of the radiation in another
medium. The numerical value for the index may be followed by a
subscript indicating the wavelength of light used and/or a
superscript denoting the temperature at the time of the
measurement. The absence of the subscript implies the
measurement was determined using yellow light (the sodium D
line). |
| Color |
The color and crystalline form are given in abbreviated form.
The solvent from which the crystalline form is obtained is given
in parentheses. |
| Specific Rotation [deg] |
Specific rotation is the angle by which the plane of
polarization of an incident light beam is rotated while
traversing a path in decimeters for the concentration and
solvent indicated in parentheses. A "+" sign indicates
a rotation to the right. When a superscript x/y appears on
[alpha], x indicates the temperature in °C and y identifies
the wavelength of light (y = D indicates the sodium D line). The
absence of brackets around alpha indicates a measurement on the
pure compound. |
| Solubility |
A relative scale of solubility is used:
- 1 = insoluble
- 2 = slightly soluble
- 3 = soluble
- 4 = very soluble
- 5 = miscible
- 6 = decomposes
|
| Vapor Pressure |
The vapor pressure is reporoted for many solvents in kPa at the
temperature indicated by the superscript in °C. |
| TLV |
The threshold limit value is expressed as a time weighted
average airborne concentration over a normal 8-hour workday and
40-hour workweek. This value represents the amount of time most
workers can be exposed without adverse effects. |
| Mass Spectrum Reference |
The reference for mass spectral data is given. |
Mass Spectrum Peaks
(Intensities) |
The most abundant peaks and the parent peak, regardless of its
abundance, are shown. The relative intensities are given in
parentheses, with the strongest peak assigned an intensity of
(100). If the parent peak was not observed, it is displayed with
an intensity of (0). |
| IR Reference |
The reference for infrared data is given. |
| IR Peaks [cm-1] |
All absorption bands characteristic of a functional group were
coded. In addition, at least one strong band in each micrometer
or 100 cm-1 interval was coded. Data originally coded
in micrometers were converted to wave numbers. |
| Raman Reference |
The reference for Raman data is given. |
| Raman Peaks [cm-1] |
The ten strongest peaks in each spectrum were coded. Spectra
recorded from 1700 to 150 cm-1, indicated by an
asterisk before the first coded band, were obtained with a
mercury arc source. All other Raman spectra were generated using
a laser source over the range 4000 to 50 cm-1. |
| UV Reference |
The reference for Ultraviolet spectral data is given. |
UV Peaks [nm]
(Absorption Coefficient) |
Wavelengths of all major bands (in nm), their molar absorption
coefficients (given in parentheses), and the solvent used are
provided. The wavelength range from 170 to 600 nm was coded.
When the spectrum showed vibrational fine structure, only the
peak centers were used. |
| 13 C NMR Reference |
The reference for 13C NMR data is given. |
| 13 C NMR Shifts [ppm] |
The carbon chemical shifts, in ppm, for specific carbons or
recognizable groups, were coded to ±0.1 ppm over the range
0 to 200 ppm referenced to tetramethylsilane (TMS). The solvent
in which the spectrum was obtained is stated. |
| 1H NMR Reference |
The reference for H NMR data is given. |
| 1H NMR Shifts [ppm] |
The proton chemical shifts, in ppm, for specific protons or
recognizable groups, were coded to ±0.1 ppm over the range
of 0 to 15 ppm referenced to tetramethylsinane (TMS). When
complex spectra due to second order effects or overlapping
resonances were encountered, the range was recorded. The solvent
is identified. |
| Other Synonyms |
Alternate chemical names, trade names, and acronyms are
provided. |
