Properties of Organic Compounds

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Index of Help Topics

A
Abbreviations
About the Database
All Entries field

B
Beilstein Reference field
Beilstein Registry Number field
Boiling Point field
Browse Index

C
CAS Registry Number field
Chemical Name field
13-C NMR field
Color/Crystalline Form field
Combining Search Terms
Connection Table

D
Density field

E
Electric and Magnetic Properties field
Entering Search Terms
Entry Display
Examining Search Results

H
Health and Safety Information field
Hill Order
1-H NMR field

I
Index - use for entering text search terms
Index Stem Box
IR field

L
Linking Search fields

M
Mass Spectra field
Melting Point field
Merck Index Number field
Molecular Formula field
Molecular Weight field

N
NMR (13-C) field
NMR (1-H) field

P
Plugin

R
RAMAN field
Range Searching
Refractive Index field

S
Search Fields
Search Screen
Solubility in Common Solvents field
Solution Properties field
Specific Rotation field
Structure Search
Summary List
Synonyms field

T
Technical Support
Text and Data Search
Truncation and Wildcards

U
UV field

V
Vapor Pressure field
Viewing Search Results

W
Wildcards


About the Database

Properties of Organic Compounds is a database containing 30,143 of the most commonly sought organic compounds, featuring physical data, spectral data, and structures. With a high quality display and powerful search capabilities, it acts as an easy-to-use tool for identifying unknown compounds or for locating additional data and references for a known compound.

Given the vast range of data available, you will find the ability offered within the database to conduct searches in a variety of different ways, using single or multiple parameters, extremely useful and time-saving. Searches can also be made by creating diagrams of chemical structures and sub-structures.

Abbreviations are frequently used within the text.

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All Entries

This field enables you to select all of the entries in the database. If you wish to retrieve all of the entries in the Properties of Organic Compounds web version, type Y in the search box. You can use this field to carry out exclusion searches. To find all compounds that do not contain sulfur, for example, enter the search terms as follows:

All Entries Y
NOT
Molecular Formula S

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Beilstein Reference

All references in the Beilstein Reference field refer to the 4th Edition of the Beilstein Handbuch der Organische Chemie. A reference such as 5-18-11-01234 indicates the information is found on page 1234 in the 5th Series, Volume 18, Subvolume 11. N.B. This field is not separately searchable, but for display purposes only.

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Beilstein Registry Number

The Beilstein Registry Number field contains the identification number for the compound in the Beilstein Database of MDL Information Systems GmbH.

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Boiling Point

Normal Boiling Point
This field contains boiling points at a pressure of 760 mmHg (101.325 kPa) reported in degrees Celsius. There is no need to put degree signs in your search term. Searches may be made on exact value or range (see Range searching).

Other Boiling Points
This field contains boiling points reported in degrees Celsius at reduced pressure. The pressure in mmHg is indicated by a superscript. N.B. The Other Boiling Points field is not separately searchable, but for display purposes only.

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Browse Index

To display an index, click on the Browse Index button, then:

(a) Type the first part of the required search term in the Index Stem box then click on the Go To button. The correct part of the index will then be displayed. Alternatively you can click on the alphabetical links above the Index Stem box.

(b) Click on the required search termto transfer it to the Search Terms box (alternatively, double click on the required search term). Additional search terms may be added by repeating step (a) - see Combining Search Terms.

(c) If you do not want to add any more search terms, click on Return to Search. You can enter search terms into as many of the search fields as you wish - see Linking Search Fields.

When you have entered the search term(s), click on the Submit Search button to carry out the search.

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CAS Registry Number

This field contains the registry numbers assigned to the compounds in the records by Chemical Abstract Services.
N.B. When entering your search term the hyphens should be included.

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Chemical Name

This field contains all chemical names and synonyms for each compound in the database. It includes IUPAC systematic names, trade names, generic names for pharmaceuticals, CAS index names, trivial names, and semisystematic names. As there are many alternate spellings for chemicals it is best to select the term from the index. A search in the Chemical Name field will search both the primary names and the synonyms. You may use * as a wild card to indicate any number of characters and ? to indicate only one character (see Truncation and Wildcards).

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13-C NMR Peak

This field lists the carbon-13 chemical shifts () for specific carbon atoms or recognizable groups. Shifts are given in ppm relative to tetramethylsilane. The solvent is indicated (see Abbreviations ). Searches may be made on exact value, range, or limit (see Range Searching).

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13-C NMR Reference

Source of 13-C NMR data(see Abbreviations for reference codes).

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Color/Crystalline Form

The Color/Crystalline Form field contains descriptive information on the appearance of the compound. Abbreviations are frequently used within the text. N.B. This field is not separately searchable, but for display purposes only.

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Combining Search Terms

You can link the search terms using combinations of AND, OR, NOT, and you can use search relations, such as >, < = when you are searching for numerical data. Use * as a wildcard to represent any number of characters. Use ? as a wildcard to represent just one character.

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Connection Table

A connection table is a 2-D representation of the structure and does not display any stereochemistry.

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Density

Use this field to search for absolute density if known. Density values are quoted for liquids and solids only. This field is range searchable.

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Electric and Magnetic Properties

Data in the Electric and Magnetic Properties field include values for the dielectric constant, electric dipole moment and magnetic susceptibility of the compound. N.B. This field is not separately searchable, but for display purposes only.

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Entry Display

To display the entry, click on the required hit in the summary list in the Name column. Click on the Structure icon to display a structure. For the main entry compound the structure will show stereochemistry and numbering systems where relevant. For a variant or a derivative compound (e.g. Et ester, oxime), the structure is derived from a 2-D connection table and does not contain stereochemical information.

Cross references to related compounds are indicated by a blue 'hot spot'. Click once and you will be taken to the cross reference entry.

To switch off the structure display, close the structure window. The structure will appear in a box which can be moved around the screen to the desired position.

Click on the Next Hit button to display the next hit from the summary hit list. Click on the Previous Hit button to display the previous hit in the list.

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Entering Search Terms

You can enter the search terms in one of two ways:

1. Type the search term(s) directly into the search box on the main search page.

Typing the search term directly: You must type the term exactly as it occurs in the database, or you can use wildcards for truncating the search term, i.e. use: * to indicate any number of characters, or ? to indicate just one character. Click Submit Search to conduct a search.

2. Use the index to enter the search term(s).

To display the index, click on the Browse Index button, then:

(a) Type the first part of the required search term in the Index Stem box then click on the Go To button. The correct part of the index will then be displayed. Alternatively, you can click on the alphabetical links above the Index Stem box.

(b) Click on the required search term to transfer the search term to the Search Terms box (alternatively, double click on the required search term). Additional search terms may be added by repeating step (a) - see Combining Search Terms.

(c) If you do not want to add any more search terms, click on Return to Search. You can enter search terms into as many of the search fields as you wish - see Linking Search Fields.

When you have entered the search term(s), click on the Submit Search button to carry out the search.

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Examining Search Results

Once you have clicked the Submit Search button the results of your search are displayed as a summary list of hits, giving the names of the compounds, CAS Registry numbers and molecular formulae. The first compound in the summary list is highlighted. To display any entry simply click on the required hit.

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Health and Safety Information

Data in this field include the flash point (minimum temperature at which the vapor pressure is sufficient to form an ignitable mixture with air near the surface of a liquid) and the TLV (threshold limit for airborne exposure to the compound for an extended period). Values of TLV are given in parts per million by volume or (for powders and particulates) in mg/m3. A notation is given when the compound is a known or suspected human carcinogen, as defined in the Tenth Report on Carcinogens (2002) from the U.S. National Toxicology Program.

N.B. The Health and Safety Information field is not separately searchable, but for display purposes only.

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Hill Order

The Hill Order for molecular formulae is: C, then H, then other elements in alphabetical order.

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1-H NMR

This field lists proton chemical shifts () for specific protons or recognizable groups. Shifts are given in ppm relative to tetramethylsilane. The solvent is indicated (see Abbreviations ). Searches may be made on exact value, range, or limit (see also Range Searching).

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1-H NMR Reference

Source of 1-H NMR data (see Abbreviations for reference codes).

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Index Stem Box

The Index Stem box is the area on the screen that you use when searching through the index of a particular field. You should clear the Index Stem box, using the Backspace key, before you start typing into the box. Click on the Go To button to find the item you wish to enter in the Search Terms box. See also Entering search terms.

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IR

This field contains infrared peak values reported in cm-1. Wavenumbers of peaks characteristic of functional groups are listed, as well as other strong bands. Searches may be made on exact value, range, or limit of wavenumber. See also Range searching.

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IR Reference

Source of IR data (see Abbreviations for reference codes).

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Linking Fields in Compound Search

You can change the option on the button to the left of the search field. Click on the button to toggle between AND, OR and NOT.

Sample Search

To find all nitrogen-containing acids, enter the search term as follows:

Chemical Name *acid
AND
Molecular Formula N

If you are performing a structure search in combination with a text search, you can change the Boolean operator linking the text and structure search boxes by clicking on it and toggling between the options.

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Mass Spectra

This field contains mass spectral peaks and intensities. The most abundant peaks (and the parent peak, regardless of abundance) are listed. 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).

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Mass Spectra Reference

Source of mass spectral data (see Abbreviations for reference codes).

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Melting Point

This field contains the melting points reported in the entries in degrees Celsius. There is no need to put degree signs in your search term. You can search for a specific melting point or for a melting point range.See Range searching also.

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Merck Index Number

The Merck Index Number field contains the number of the monograph in which the compound is described in the 12th Edition of the Merck Index.

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Molecular Formula

This field contains molecular formulae for most compounds in the database (following the Hill convention). Formulae are not generally given for characterisation derivatives or salts.

Note: this field is case sensitive, i.e. capitals and lower case must be used correctly.

The Molecular Formula index has been fragmented, i.e. a molecular formula is stored both in its entirety (e.g. C2H5NO ) and as its components (e.g. C2, H5, N and O). Thus, to search for all compounds that contain C30H36 as part of their molecular formula, enter the following search terms in the Molecular Formula field:

C30 AND H36

Individual elements also support range searching. To search for more than one element in a range (e.g C14H18 - C14H20) perform separate searches for each element then combine the hits:

Search 1: C14
Search 2: H18 - H20
Search 3: Combine 1 AND 2

See Range Searching and Combining Hits for more information.

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Molecular Weight

The Molecular Weight field contains the molecular weight calculated on the basis of molecular formula. The IUPAC published atomic weights of 2001 have been used as a standard. Searches can be made on exact value, range or limit. See also Range searching.

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Plugin

A plugin enhances your browser so that you can display and edit chemical structure information, allowing you to search for chemical structures over the web. You must install the plugin in order to conduct a structure search. You can do this from within the database or from the Chemnetbase home page. The plugin is available as both a Windows and Macintosh version.

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13-C NMR

This field lists the carbon-13 chemical shifts () for specific carbon atoms or recognizable groups. Shifts are given in ppm relative to tetramethylsilane. The solvent is indicated (see Abbreviations). Searches may be made on exact value, range, or limit. See also Range searching.

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1-H NMR

This field lists proton chemical shifts (d) for specific protons or recognizable groups. Shifts are given in ppm relative to tetramethylsilane. The solvent is indicated (see Abbreviations). Searches may be made on exact value, range, or limit. See also Range searching.

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Raman Field

This field contains Raman peak values reported in cm-1. Wavenumbers of the strongest peaks are listed. Searches may be made on exact value, range, or limit. See also Range searching.

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Raman Reference

Source of Raman data (see Abbreviations for reference codes).

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Range Searching

To search for a range of values, you can use a hyphen but you must remember to insert a space between hyphen and numbers.

For example, to search the Melting Point field for a melting point within the range of 47 to 51 degrees Celsius, key in 47 - 51 or use the index to select the range. You can use any of the following additional symbols:

> greater than
< less than
>= greater than or equal to
<= less than or equal to

When range searching, you will retrieve compounds where the recorded melting point falls within the search range, or where the recorded range overlaps with the search range. Thus a search for compounds with a melting point range of 47 to 51 degrees Celsius will retrieve compounds with a recorded melting point of, for example, 45-48 or 51-56 degrees Celsius. Negative numbers are treated in the same manner with the lower number first, e.g. to search for all compounds with a melting point within the range of minus 10 to minus 5 degrees Celsius, enter the following search terms: -10 - -5.

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Refractive IndexField

This field contains refractive index values reported in the entries. A superscript indicates the temperature in degrees Celsius. A subscript, if present, specifies the wavelength of the light in nm. If there is no subscript, a wavelength of 589 nm (sodium D line) may be assumed. Searches may be made on exact value, range, or limit. See also Range Searching.

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Search Fields Available

You can search any of the following text and data fields:

  • All Entries
  • Beilstein Registry Number
  • Boiling Point
  • CAS Registry Number
  • Chemical Name
  • 13-C NMR
  • Density
  • 1-H NMR
  • IR
  • Mass Spectra
  • Melting Point
  • Merck Index Number
  • Molecular Formula
  • Molecular Weight
  • RAMAN
  • Refractive Index
  • Specific Rotation
  • UV

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Search Screen

Click on Submit Search once you have entered your query in the search screen to search the Properties of Organic Compounds web version using a text and data search, a structure search, or a combination of both.

(see also: Search Fields available, Linking Search Fields )

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Solubility in Common Solvents

This field gives an indication of the solubility of the compound in common solvents:

i= insoluble
sl = slightly soluble
s= soluble
vs = very soluble
msc = miscible
reac = reacts with solvent or decomposes

See Abbreviations for solvent codes. N.B.: The Solubility in Common Solvents field is not separately searchable, but for display purposes only.

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Solution Properties

Data in the Solution Properties field include, when available, the solubility in water (in percent by mass), the acid dissociation constant (expressed as pKa), and the logarithm of the octanol-water partition coefficient of the compound. N.B. This field is not separately searchable, but for display purposes only.

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Specific Rotation

This field contains specific rotation values in degrees, with a + sign indicating a rotation to the right. In an expression like [a]20/D, 20 indicates the temperature in degrees Celsius and D indicates the wavelength of the sodium line (589 nm). In some cases a different wavelength is specified. The solvent and concentration are usually indicated (see Abbreviations). Searches may be made on exact value, range, or limit. See also Range Searching.

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Structure Search

You can carry out a structure search on its own, or in combination with a text and data search. NB. In order to conduct a Structure Search, you need to install the necessary Plugin.

Click on the Draw Query button to display the Structure Drawing screen. For information to assist in preparing your structure query, click on the Help menu in the menu bar at the top of the Structure Drawing screen. This allows you to access the Structure Drawing Help. Once you have prepared your structure query click on the green arrow to transfer your structure to the Compound Search screen.

If you wish to carry out an Exact Search instead of a Substructure Search (the default), select the appropriate radio button. Click on the Submit Search button to initiate the search. Your structure query will be matched against the structures in the current structure file. The number of hits obtained is shown at the top of the screen. See also Examining Search Results.

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Synonyms

The Synonyms field lists names, other than the primary name, in common use for a compound. N.B. This field is not separately searchable, but the Chemical Name field can be used to search both the primary names and synonyms.

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Technical Support

For support on installation or use of the program, please contact:

Technical Support Desk
Electronic Publishing Division
CRC Press LLC
2000 N.W. Corporate Boulevard
Boca Raton, FL 33431, U.S.A.

Tel: 800 272 7737 ext. 6066
Tel: +1 561 361 6066 (Outside US)
Fax: +1 561 361 6056
E-mail: techsupport@crcpress.com

For comments on the data or suggestions for inclusion, please contact:

David Lide (drlide@post.harvard.edu)

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Text and Data Search

You can carry out a text and data search on its own, or in combination with a Structure Search. To prepare your text and data search, enter the search terms by using the Browse Index button or typing the terms directly into the Search Terms box. You can enter search terms into as many search fields as you wish (see also Entering search terms, Combining search terms, Search Fields available). When you have entered the search term(s), click on the Submit Search button to carry out the search. See also Examining search results.

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Truncation and Wildcards

You can use an * as a wildcard to indicate any number of characters when you enter a search term. The * can be used at the beginning of the search term (left-hand truncation), anywhere in the middle, or at the end of the search term (right-hand truncation). For example, if you key in:

BENZO*

as a search term in the Chemical Name field, you will retrieve all compounds whose names start in BENZO, such as: benzoic acid, benzophenone, etc.

If you just want to replace one character as a wildcard, use the ? symbol.

You can also use a combination of * and ? within a search term. For example, if you key in:

PHOSPH?N*

as a search term in the Chemical Name field, you will retrieve entries which include terms starting with PHOSPHIN or PHOSPHON. Entries containing any of the following names will be retrieved:

phosphine
phosphonic acid.

See also Combining Search Terms.

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UV

This field contains ultraviolet/visible peak values. Wavelengths of the strongest bands are given in nm, together with the molar absorption coefficient (in parentheses). If vibrational fine structure was observed, only the peak center is listed. The solvent is given where applicable (see Abbreviations for solvent codes). Searches may be made on exact value, range, or limit of peak wavelength. See also Range Searching.

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UV Reference

Source of UV data (see Abbreviations for reference codes).

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Vapor Pressure

This field contains vapor pressure values in kPa as a function of temperature (1 kPa = 7.50 mmHg; 101.325 kPa = 1 atm). N.B. The Vapor Pressure field is not separately searchable, but for display purposes only.

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Having Trouble?

If you still experience difficulties, please email: techsupport@crcpress.com.