NIST Chemistry WebBook

NIST Standard Reference Database SRD Number 69

View: Search Options, Models and Tools, Special Data Collections, Documentation, Changes, Notes

▷Credits

Neutral Thermochemical data: compiled by Hussein Y. Afeefy, Joel F. Liebman, Stephen E. Stein, Donald R. Burgess, Jr.
Entropy and Heat Capacity of Organic Compounds: compiled by Glushko Thermocenter, Moscow
Condensed Phase Heat Capacity data: compiled by Eugene S. Domalski, Elizabeth D. Hearing
Ionization Energetics (IE, AE) data: compiled by Sharon G. Lias, Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, John T. Herron, John L. Holmes, Rhoda D. Levin, Joel F. Liebman, Sherif A. Kafafi
Ionization Energy data: evaluated by Sharon G. Lias
Negative Ion Energetics data: compiled by John E. Bartmess
Thermochemistry of Cluster Ion data: compiled by Michael N. Mautner and Sharon G. Lias
Metal Ion Clustering Data: compiled by Robert C. Dunbar
Proton Affinity data: compiled and evaluated by Edward P. Hunter, Sharon G. Lias
Vibrational and Electronic Energy Level data: compiled by Marilyn E. Jacox
Vibrational Frequency data: compiled by Takehiko Shimanouchi
Constants of Diatomic Molecules: compiled by Klaus P. Huber, Gerhard H. Herzberg (data prepared by Jean W. Gallagher, Russell D. Johnson, III)
Organometallic Thermochemical data: compiled by José A. Martinho Simões
Heat of Sublimation data: compiled by James S. Chickos
Heat of Fusion data: compiled by James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri – St. Louis
Boiling Point data: compiled by Robert L. Brown, Stephen E. Stein
Henry's Law Constants: compiled by Rolf Sander
Thermophysical Properties of Fluid Systems: Eric W. Lemmon, Ian H. Bell, Marcia L. Huber, Mark O. McLinden
UV/Visible Spectra: compiled by Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina, Alexander N. Yermakov, Alexy A. Usov, Axlexander A. Leskin
Thermodynamics Source Database: compiled by Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Names, 2-D Structures, Retention Indexes, Mass and IR Spectra data: compiled by NIST Mass Spectrometry Data Center, William E. Wallace director
Quantitative Infrared Database: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, Walter J. Lafferty
Evaluated Infrared Reference Spectra: Coblentz Society, Inc.
IARPA / PNNL Liquid Phase IR Spectra: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, Timothy J. Johnson
IARPA / PNNL Solid Phase IR Spectra: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, Tyler O. Danby
THz Spectral Database: Edwin J. Heilweil, Matthew B. Campbell
3-D Structures: created by Karl K. Irikura, Thomas C. Allison, Katherine C. Hafner, Stuart C. Ness, Daniel X. Du, Jeffrey W. Qiu, Alexander H. Yang, Helen M. Park, J.K. Skerritt, Mariya S. Shevchuk, Michael Y. Liou, Niranjan B. Ravi, Sonia F. Dermer, Ethan N. Ho, Emily W. Jin, Sejal N. Aggarwal, Sarah N. Pan, Daniel S. Graham, Sarah E. Wollman, Yvonne Niyonzima, Avi M. Newman, Ashley M. Zhang, Ann Marie Martin, Nimit Patel, Abbie Tran, Joseph Tseytlin, Nathan S. Kau, Joel F. Liebman
Miscellaneous data entry and editing: Pamela J. Christian, Diane H. Frizzell, Janiel J. Reed

General Editor Peter J. Linstrom
Editor Emeritus W. Gary Mallard

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Search Options Jump to top of page

General Searches	Physical Property Based Searches
Formula Name IUPAC identifier CAS registry number Reaction Author Structure	Ion energetics properties Vibrational and electronic energies Molecular weight

Models and Tools Jump to top of page

Thermophysical Properties of Fluid Systems: High accuracy data for a select group of fluids.
Group Additivity Based Estimates: Estimates of gas phase thermodynamic properties based on a submitted structure.
Formula Browser: Locates chemical species by building up a chemical formula in Hill order.

Special Data Collections Jump to top of page

Benchmark Spray Combustion Database: A collection of spray combustion data from experiments conducted at NIST.
Droplet Laden Flow Data: Results from experiments involving flow over cylinders.

Documentation Jump to top of page

Frequently asked questions
Version history
A Guide to the NIST Chemistry WebBook: A guide to this site and the data available from it.
Gas-Phase Ion Thermochemistry: An in-depth explanation of gas phase ion data available from this site.
NIST Organic Thermochemistry Archive: A description of the primary source of thermochemical data for this site.
Organometallic Thermochemistry Database: A description of the organometallic thermochemistry database included in this site.
Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules: A description of vibrational and electronic energy level data for molecules with three or more atoms.
Computed 3-D Structures: A description of the manner in which the 3 dimensional structures on this site were generated.
Evaluated Infrared Spectra: A description of one of the collections of IR spectra available on this site.
IARPA / PNNL Liquid Phase IR Spectra: A description of liquid phase quantitative infrared spectra measured at PNNL.
IARPA / PNNL Solid Phase IR Spectra: A description of solid phase quantitative infrared spectra measured at PNNL.
Quantitative Infrared Database: A description of the NIST Quantitative Infrared Database.
THz Spectral Database: A description of THz infrared spectra measured by NIST.
UV/Vis Database User's Guide: A description of the UV/Vis spectra available from this site.
Gas Chromatographic Retention Data: A description of the retention index data available from this site.
Citation Guide: A Guide to the proper citation of data from this site.

Recent changes to this site Jump to top of page

Last major update to the site: January, 2023.

Recent changes:

Changed colors for plots to be more accessible.
Updated chemical structures.
Updated anion thermochemistry data.

Notes Jump to top of page

This site provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program.

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.

NIST is an agency of the U.S. Department of Commerce.

The NIST Chemistry WebBook was developed in part with funds from the Systems Integration for Manufacturing Applications (SIMA) program at NIST.

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