Chemistry 130 course documents archive
Properties of Organic Compounds: 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 [α], 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:
|
| 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. |