ACD/Labs Online (I-Lab)

27 November 2001  -
ACD/I-Lab presents new services: Boiling Point/Vapor Pressure and Adsorption Coefficient/BCF

ACD/Boiling Point & Vapor Pressure combine three I-Lab predictions: Boiling Point, Vapor Pressure and Enthalpy of Vaporization.
ACD/Boiling Point & Vapor Pressure is a program to calculate the boiling point for a compound, from 0.001 torr to 7,600 torr. Our predictions are normally accurate to within ± 5°C for structures with fewer than two polar groups, and to within ± 10° for structures with more polar groups. It also calculates vapor pressure as a function of temperature, and calculates the enthalpy of vaporization at the boiling point.

ACD/Adsorption Coefficient & BCF combine two I-Lab services: Adsorption Coefficient and Bioconcentration Factor predictors.

Now you can get more information in a single request!

16 November 2001  -
ACD/I-Lab presents new version (5.01) of Aqueous Solubility prediction service.

ACD/Solubility prediction algorithm has been improved in the following ways:

• The following parameters are used in correlation equations: LogP/LogD, MW, MolVol, HydBonding (number of H-acceptors).
• Different equations are used for different classes of compounds.
• Prediction is less sensitive to the Melting Point presence for many classes of compounds. Even information such as whether the compound is a solid or liquid at room temperature is useful in the prediction.
• The accuracy is better for many different classes, especially for zwitterions (improved, in some cases, by 2-3 orders of logS).
• Includes a database of measured intrinsic solubilities and references of over 4,400 compounds.

5 November 2001  -
ACD/I-Lab presents new Search Solubility DB service.

ACD/Search Solubility DB:

• It allows you to search through the database of 4,454 chemical structures with references.
• Searches may be done according to solubility value, substructure, formula, formula weight, melting point, boiling point, temperature, references, etc.
• By your query, the program displays, along with the structural formula, corresponding IUPAC name, CAS Number, original references, etc.

You can find it in the Phys.-Chem. group.

07 July 2001  -
ACD/I-Lab presents upgrade of service to 5.0 version.

What's new in version 5.0

CNMR Predictor

• The accuracy of prediction is greater. The DAT file has been expanded by over 20% and now contains over 1,500,000 experimental chemical shifts.

CNMR DB Search

• The substructure search has been improved and is now much faster.
• Access the internal ACD/Labs database containing even more entries: 120,000 structure records. This is an increase in size of over 20% from the previous release. As a result, this database now contains about 1,500,000 chemical shift values and 60,000 coupling constants.
• Access the internal ACD/Labs database containing more accurate entries: dozens of spectra and entries have been culled from the database of the previous version due to ambiguity, more recent literature values, or after analysis of "outlying data".
• Access the internal ACD/Labs database containing very recent entries: over 1800 entries are referenced to literature published as recently as the year 2000.

HNMR Predictor

• The accuracy of prediction is greater. The expanded DAT file now contains over 1,000,000 experimental chemical shifts and 200,000 coupling constants.
• There is an improved algorithm for prediction of protons on diastereotopic carbons.

HNMR DB Search

• The substructure search has been improved and is now much faster.
• Access the internal ACD/Labs database containing more entries: over 122,000 structures. This is an increase in size of 20% from the previous version. The internal DB has about 1,000,000 shifts and 250,000 coupling constants for these structures.
• Access the internal ACD/Labs database containing more accurate entries. Dozens of entries from the previous version of ACD/HNMR have been eliminated from the database because they have been superseded, were ambiguous, or were shown to be "extreme outlying" points after an in-depth statistical analysis.
• Access the internal ACD/Labs database containing very recent entries. Over 1700 entries are from articles published in the year 2000.

PNMR Predictor & DB Search

• The internal ACD/Labs database contains more entries--now, over 19,000 chemical structures with assigned shifts.
• The internal ACD/Labs database contains more accurate entries: several entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were classified as "extreme outlying" points following an in-depth statistical analysis.
• The substructure search has been improved and significantly speeded up.

FNMR Predictor & DB Search

• The internal ACD/Labs database contains more accurate entries: several entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were classified as "extreme outlying" points following an in-depth statistical analysis.
• The substructure search has been improved and significantly speeded up.

Name

• Assign systematic names to spiro compounds with polycyclic components according to recent IUPAC recommendations.
• Generate preferred names of tautomeric structures.
• The naming algorithms have improved stereo configuration analysis.

Index Name

• Assign systematic names to spiro compounds with polycyclic components according to CAS Index nomenclature rules.
• Generate preferred names of tautomeric structures.
• The naming algorithms have improved stereo configuration analysis.
• Either charged or neutral forms of a salt can be named.

Name to Structure

• The newest algorithm developments in Name to Structure help you deal with more classes of compounds:
  • bridged fused systems;
  • natural products with skeleton modifications;
  • carbohydrates and derivatives;
  • structures and derivatives for additional non-systematic names, registry numbers.

LogP Predictor & LogP DB

• We have recalculated dozens of old, not very reliable, increments.
• An improved algorithm for the prediction of logP uses more information about additive groups and aromatic interactions.

pK_a Predictor & pK_a DB

• Calculations are faster, by 15 to 200%, depending on calculation options and molecular structure.
• An improved algorithm is now in place. Version 5.0 now uses:
  • 932 reaction centers with 1564 Hammett-type equations;
  • 618 structures for estimation of pKa0 for some classes of compounds;
  • 762 substituents with 3279 electronic (sigma) constants; and
  • 42 structural bridges with 126 equations for estimation of transmission effect.

LogD

• Improved logP prediction algorithm.
• Improved pK_a prediction algorithm.

05 July 2001  -
New Mac users page added.

OK, so we're not perfect. Try as hard as we might, there are some unresolved problems on some Macintosh systems that try to run I-Lab. These problems seem to be related to the Java Virtual Machine (JVM) incompatibility on Sun vs. Mac machines. We are waiting for Sun and Apple to resolve matters. In the meantime, to save you some time, we have compiled lists of what is known to work, what is known NOT to work, and what has minor problems.
For more information please click Mac Users item from left hand menu at ACD/I-Lab Home Page (http://ilab.acdlabs.com/).

14 March 2001  -
"State of the Union" message from I-Lab's New Product Manager

Click here to read (2-page PDF file) about how I-Lab affects all spheres - education, research, IT, and chemistry on the web.

10 February 2001  -
New Product Manager

Robert S. DeWitte, Ph.D., is appointed as the new product manager for ACD/I-Lab.

12 January 2001  -
Fixed the Rankine bug.

Now both Boiling Point and Vapor Pressure services work correctly with Rankine temperature unit.

Visit ACD/Labs Online (I-Lab) Now!