NIST STANDARD REFERENCE DATA

PRODUCTS CATALOG 1993

1 993 EDITION SP782

r 1

NIST STANDARD

REFERENCE DATA

PRODUCTS

CATALOG 1993

NIST Special Publication 782, 1993 Edition

Malcolm W. Chase and Joan C. Sauerwein, Editors

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

January 1993

Supersedes NIST Special Publication 782, 1992 Edition

%

/

U.S. DEPARTMENT OF COMMERCE

Barbara Hackman Franklin, Secretary

Technology Administration

Robert M. White, Under Secretary for Technology

National Institute of Standards and Technology

John W. Lyons, Director
National Institute of Standards U.S. Government Printing Office

and Technology Washington: 1993

Special Publication 782,

1993 Edition

Natl. Inst. Stand. Technol.

Spec. Publ. 782, 1993 Ed.

85 pages (Jan. 1993)

CODEN: NSPUE3

For sale by the Superintendent of

Documents

U.S. Government Printing Office

Washington, DC 20402
ACKNOWLEDGMENTS

The editors would like to acknowledge Cheryl E. Williams for the desktop publishing of this

document, Jeanne R. Bride for her assistance in proofreading, and H. M. Heifer for his

photography.

iii
ABSTRACT AND KEY WORDS

The National Institute of Standards and Technology's (NIST) Standard Reference Data

Program provides reliable, well-documented data to scientists and engineers for use in

technical problem-solving, research, and development. This catalog lists published data

compilations and current databases in the Standard Reference Database Series. This edition of

the catalog contains many new databases and updates current ones. These data compilations

have been subdivided into eight categories. Prices and ordering information are located at the

back of the document.

Key words: chemistry; compilations; databases; evaluated data; materials; numeric data;

physics

iv
PREFACE

The formal existence of the National Standard Reference Data System dates from 1963, when

the Federal Council for Science and Technology asked the then-National Bureau of Standards

(now NIST) to assume primary responsibility in the Federal Government for promoting and

coordinating the critical evaluation of numerical data in the physical sciences. The program

was conceived as a decentralized national effort with financial support coming from a variety

of government and private sources, but with NBS responsible for the overall planning and

coordination. In 1968 Congress provided a specific legislative mandate for the program

through passage of Public Law 90-396, the Standard Reference Data Act. This Act details

the policy of Congress to make reliable, critically evaluated data compilations available to

scientists, engineers, and the general public.

ides

I to

The Standard Reference Data Program has been providing evaluated, high-quality data for a

wide range of applications to industry, government, and academic institutions for over 30

years. Standard reference data have been utilized to improve design efficiency of chemical

processes, identify potentially toxic substances in the environment, improve materials

durability, and calculate performance of chemical reactors, to name but a few applications.

With the present availability of the personal computer at every scientist's fingertips, standard

reference data are even more accessible and play a more critical role in technological

advancement each year. With this, the fourth annual Standard Reference Data Products

Catalog, we want to make the scientific community more aware of our highly evaluated,

high-quality data in all of its many forms. We value your comments on any of our products. Please let us know how we can improve existing software and databases and what new areas

to explore in order to fulfill your data needs and increase your productivity.

v
NIST SPECIAL SOFTWARE

1. NIST Scoring Package Release 1.0

Michael Garris

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2928

This software was used to score the results from the First Census Optical Character

Recognition (OCR) System Conference sponsored by the Bureau of the Census and hosted by

NIST. A User's Guide is provided which presents the concepts of scoring forms processing

systems and character classifiers, discusses the concepts and the algorithm used for dynamic

string alignment, defines the files and their formats required as input to the Scoring Package,

and documents how the Scoring Package software is installed and invoked.

This software release has the following features: • supports both form-based and character-based scoring • applicable to a wide variety of structured forms • can be used in conjunction with NIST Special Databases (SDl, SD2, SD3, SD6, &

SD7)

• supports user-defined form structures • includes scoring examples from forms and isolated characters

The NIST Scoring Package can be used to: • determine if OCR technology is economically advantageous to deploy for a specific

application • determine which OCR product is best suited for a specific application • choose from a large variety of diverse algorithmic approaches when developing OCR

The NIST Scoring Package has the following attributes and requirements: • written in the 'C progamming language and UNIX shell languages • developed to run on a UNIX system running SunOS 4.1.1 • distributed on a 5.25" CD-ROM

• requires a CD-ROM drive with ISO-9660 format software • utilizes 5 megabytes of magnetic disk storage upon installation and compilation

systems

74
Order form & Prke List

The following prices on databases represent one location use. For distributor agreements,

online agreements, and more than one location pricing, please contact Standard Reference

Data.

I would like more information on the databases checked.

I am ordering the databases checked.

I am enclosing a check or purchase [U I am enclosing Visa or MasterCard

order payable to the National Institute information.

of Standards and Technology. Number

Expiration Date

1. NIST/EPA/NIH Mass Spectral: ASCII Version $ 1,200.00

lA. NIST/EPA/NIH Mass Spectral: PC Version 4.0 1,200.00

IB. NIST Mass Spectral Database of Common Compounds 350.00

2. NIST Chemical Thermodynamics 1,000.00

3. NIST Crystal Data^ 2,000.00

4. NIST Thermophysical Properties of Hydrocarbon Mixtures 490.00

7. NIST Electron and Positron Stopping Powers of Materials 350.00

8. NIST X-Ray and Gamma-Ray Attenuation Coefficients and Cross Sections 400.00

10. NIST Thermophysical Properties of Water 300.00

11. DIPPR Data Compilation of Pure Compound Properties Verson 7.0 4,000.00

UA. Student DIPPR 75.00

12. NIST Thermophysical Properties of Pure Fluids Version 3.0

(with Source Code)

415.00

550.00

13. NIST JANAF Thermochemical Tables 1,200.00

14. NIST Mixture Property Program 400.00

15. NIST/Sandia/ICDD Electron Diffraction' 3,000.00

16. NACE/NIST Corrosion Performance

COR*SUR 1^

COR*SUR 2^

270.00

240.00

17. NIST Chemical Kinetics Version 4.0 390.00

18. NIST Estimation of the Thermodynamic Properties for Organic Compounds at 298. 15 K 215.00

19AB. NIST Positive and Negative Ion Energetics 130.00

75

INTRODUCTION

Since 1968, the NIST Standard Reference Data (SRD) Program has been providing reliable,

well-documented reference data to scientists and engineers for use in technical problemsolving, research, and development. As we enter the mid-nineties, SRD is poised to provide

a wide array of data compilations with sophisticated software. Our tradition of quality

continues with a growing list of new and updated databases.

Experts in the physical, chemical, and materials sciences critically evciluate data that result

from experimental measurements, calculations, and theory. The evaluations are carried out

through a network of data centers, projects, and cooperative programs that comprise the

National Standard Reference Data System (NSRDS). Experienced researchers in each area

assess the accuracy of the data, prepare compilations, and recommend best values. The

outputs are widely distributed as publications and databases.

The Standard Reference

Data booth appears at

many scientific

conferences and

meetings. Please stop by

to give us your

comments on our

databases.

Current activities in the Standard Reference Data Program are carried out in long-term data

centers, located primarily at NIST, and numerous short-term projects, primarily at

universities and industrial research centers. In addition, the Program maintains many longterm collaborations on cooperative data programs which draw support from both industry and

other government programs.

1
The activities concentrate in the following disciplines:

Analytical Chemistty — mass spectral, x-ray spectral, surface analysis,

crystallographic, and electron diffraction data for chemical identification.

Atomic Physics — atomic energy levels and wavelengths, transition probabilities, and

coUisional data used for diagnostics and modeling.

Biotechnology — data on important groups of molecules, such as lipids, and biological

macromolecules, such as proteins, nucleic acids, and viruses.

Chemical Kinetics — rate data on gas-phase and solution reactions.

Materials Properties — structure and characterization of materials, performance

properties, including tribology and mechanical corrosion, and phase equilibria.

Dr. Malcolm W. Chase is

Chief of the Standard

Reference Data Program.

Molecular Structure and Spectroscopy — evaluated molecular data at

microwave and infrared frequencies and, for transient molecules, vibrational and electronic

energy levels.

Thermodynamics and Thermochemistry — reliable, widely-used tables of

organic and inorganic species.

Thermophysical Properties of Fluids — thermophysical and transport properties

of pure and mixed fluids, including refrigerants, that are of critical importance to industry.

2
The data collections resulting from the work of the SRD Program are disseminated in

different ways:

National Standard Reference Database Series — Databases on diskettes, CD-ROM, magnetic tapes, and

online systems.

Journal of Physical and Chemical Reference

Data — A bimonthly Journal published jointly with the

American Chemical Society and the American Institute of

Physics. The 20 year-plus tradition of significant data

compilations continues as Dr. Jean W. Gallagher succeeds

Dr. David R. Lide as new Editor of the Journal.

Other Publications — Journal articles and books

published with technical society and private publishers.

Dr. Jean W. Gallagher is the

new editorfor the Journal of

Physical and Chemical

Reference Data.

The Standard Reference

Data Distribution Group

market, distribute, and

produce SRD databases.

(I to r) Diane Decker,

Cheryl Williams, Sherena

Johnson, and Joan

Sauerwein.

3
ORDERING INFORMATION

When ordering an SRD database, checks, purchase orders. Visa, and Mastercard are accepted. Orders can be placed by phone or FAX for quick turnaround. For further

information on both current and future SRD databases please contact:

Joan Sauerwein

Standard Reference Data

National Institute of Standards & Technology

Bldg. 221/Room A320

Gaithersburg, MD 20899

(301) 975-2208

(301) 926-0416 (FAX)

THREE EASY WAYS TO ORDER!

BY PHONE BY MAIL BY FAX

(301) 975-2208 Standard Reference Data

National Institute of

Standards & Technology

Gaithersburg, MD 20899 USA

(301) 926-0416

V\SA MasterCard

4
STANDARD REFERENCE DATABASES

ANALYTICAL CHEMISTRY

NIST/EPA/NIH Mass Spectral

NIST/EPA/NIH Mass Spectral:

PC Version (UPDATED)

NIST Mass Spectral Database of

Common Compounds

NIST Crystal Data Identification

NIST/Sandia/ICDD Electron Diffraction

NIST X-Ray Photoelectron Spectroscopy

NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database

NIST/EPA Gas-Phase Infrared (NEW)

ATOMIC PHYSICS

NIST Electron and Positron Stopping

Powers of Materials

NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections

NIST Atomic Transition Probabilities

Data Files

NIST Spectroscopic Properties of Atoms

and Atomic Ions

NIST Wavenumber Calibration Tables

(NEW)

The SRD Data Systems

Development Group

program/review SRD

databases, (seated I to r)

Shari Young, Gerry

Dalton, (standing I to r)

Dorothy Bickham, Phoebe

Fagan, and Mary DalFavero.

5
STANDARD REFERENCE

BIOTECHNOLOGY

DATABASES (continued)

MATERIALS PROPERTIES

NIST/CARB Biological Macromolecule

Crystallization (UPDATED)

CHEMICAL KINETICS

NIST Chemical Kinetics (UPDATED)

NDRL/NIST Solution Kinetics (NEW)

NACE/NIST Corrosion Performance

NIST Tribomaterials I (ACTIS)

NIST Structural Ceramics (UPDATED)

Phase Diagrams for Ceramists

NIST Surface Structure (NEW)

Judy Calabrese (I) and

Connie Seymour,

electronic typesetters for

the Journal of Physical

and Chemical Reference

Data.

6
STANDARD REFERENCE DATABASES (continued)

MOLECULAR STRUCTURE

AND SPECTROSCOPY

THERMOPHYSICAL

PROPERTIES OF FLUIDS

NIST Vibrational and Electronic Energy

of Small Polyatomic Transient Molecules

THERMODYNAMICS AND

THERMOCHEMISTRY

NlST Structures and Properties Database

and Estimation Program

NIST Positive and Negative Ion Energetics

NIST JANAF Thermochemical Tables

NIST JANAF Shomate Coefficients (NEW)

NIST Molten Salts: Single Salts and Mixtures

NIST Thermophysical Properties of

Hydrocarbon Mixtures

NIST Thermophysical Properties of Water

NIST Thermophysical Properties of Pure

Fluids (UPDATED)

NIST Mixture Property Program

NIST Thermodynamic Properties of

Refrigerants and Refrigerant Mixtures

(UPDATED)

NIST Heat Capacities of Liquids (NEW)

The SRD Database series

continues to grow at a

rapid pace. We update

and add several new

databases each year.

7
STANDARD REFERENCE DATABASES (continued)

NIST SPECIAL DATABASES

NIST Binary Images of Printed Digits, Alphas, and Text

NIST Structured Forms Reference Set of Binary Images

NIST Binary Images of Handwritten Segmented Characters (NEW)

NIST 8-Bit Gray Scale Images of Fingerprint Image Groups

(NEW)

IVTANTHERMO (NEW)

NIST Structured Forms Reference Set of Binary Images 2

(NEW)

NIST Test Data 1 : Binary Images of Handprinted Segmented

Characters (NEW)

NIST Machine-Print Database of Gray Scale and Binary

Images (NEW)

NIST SPECIAL SOFTWARE

NIST Scoring Package

PLACE YOUR

ORDER NOW!

(301) 975-2208

FAX

T ]

(301) 926-0416

Contact us for information on new and upcoming databases

(301) 975-2208

8
ANALYTICAL CHEMISTRY

In the field of analytical chemistry, the SRD Program provides a set of comprehensive, easyto-use databases and printed data compilations that help the analytical chemist identify

unknown materials, and in many cases, once identified, avoid the need to recharacterize a

substance. SRD databases cover a wide range of analytical techniques, including mass

spectrometry, x-ray spectrometry, surface analysis, single crystal and electron diffraction.

In every case, the data have been fully evaluated using a variety of techniques. When

appropriate, duplicate measurements have been included for completeness. All databases are updated and expanded on a regular basis. The PC version of these databases has sophisticated

software that enables a search that will take only seconds of your time.

The NIST/EPA/NIH Mass Spectral Database continues to reach an ever-widening audience.

Meticulously evaluated by mass spectrometry experts, all spectra were recently reevaluated

on an individual basis. It includes thousands of spectra of diverse compounds, such as pharmaceuticals, flavors and fragrances, and compounds of industrial and environmental

interest.

The brand-new NIST/EPA Gas-Phase Infrared Database contains FT-IR absorption spectra

for over 5,200 compounds and is a combined compilation of spectra from NIST and the

Environmental Protection Agency. It has the same easy to use software as the Mass Spectral

Database.

The NIST/NIH Desktop Spectrum Analyzer Program and X-Ray Database performs rapid yet

detailed generation, interpretation, and analysis of x-ray spectra and is creating great interest

in the microbeam analytical community.

Would you like to be on SRD's mailing list?

Call and let us know.
SRD Analytical Chemistry Databases

Mass Spectra

NIST/EPA/NIH Mass Spectral Database

NIST/EPA/NIH Mass Spectral Database: PC Version

NIST Mass Spectral Database of Common Compounds

Infrared

NIST/EPA Gas-Phase Infrared

Surface Data

NIST X-Ray Photoelectron Spectroscopy

Diffraction Data

NIST/Sandia/ICDD Electron Diffraction

NIST Crystal Data Identification

Spectrum Analysis

NIST/NIH Desktop Spectrum Analyzer Program and X-Ray Database

SRD Major Publications in Analytical Chemistry

Crystal Data Determinative Tables (6 vols.)

Elemental and Interplanar Spacing Index

10
ANALYTICAL CHEMISTRY DATABASES

1. NIST/EPA/NIH Mass Spectral Database

Sharon G. Lias

Mass Spectrometry Data Center

^ National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

This database contains ionization mass spectra of well over 60,000 different compounds.

Each spectrum has a "quality index" associated with it, the Chemical Abstracts Service

(CAS) name, synonyms, the molecular weight and formula, and the CAS Registry Number.

Structures are included for 97 percent of the compounds. Categories of substances identified are steroids, alkaloids, drugs, derivatives, amino acids, metals, carbohydrates, fatty acids and

lipids, pesticides, and primary pollutants.

This new updated version has undergone a major data evaluation assessment program with

retention of only the highest quality spectra. A new auxiliary file has been added with

replicate spectra.

This database is available as a magnetic tape, both in an ASCII and a Binary Version and as a CD-ROM. It is widely used in the mass spectrometers of many commercial instrument

manufacturers.

11
lA. NIST/EPA/NIH Mass Spectral Database

PC Version 4.0

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

The first PC Version of the NIST/EPA/NIH Mass Spectral Database was released in

September 1987. It was hailed at the time as an impressive, well-designed breakthrough

designed to make searching this important database easy. The new Version 4.0 consists of

well over 60,000 electron ionization mass spectra (with structures for almost all compounds),

various index files for rapid data retrieval, and related software for searching the database. A

quickly-learned interface allows the data to be searched by:

Til* a* last tiwotpa mi Sinil«pitH Ina«x*« (muc : 1M>.

1. M ttncaie 4. ••nzoie tMii. Z-hu 7. 7> tenseie Mia, 2-kM 4Mi«-, l-nttlwUtkH ... irutv-. iwntal ••tar ^mmh-, 3-iwtliHlWta ...

«. tl BtiiBoie 2-hi$ ». ?• tMiseie aeU. 2-<* ». 7t Itli!il»i»«*i«i»»i». H

4bMK«-. 2-MtlwlrFOp ... «ttyloi«>- -<i»-fliM»wl»Miill>-H. ...

• identification number

• CAS Registry Number

• chemical name

(including tens of

thousands of alternative

names) • molecular formula • any peaks (up to 10

peaks with an intensity

range for each) • major peaks (up to 3

ordered peaks) • your spectrum (choose

quick, standard, or

extensive search

options) • neutral losses • highest mass peak

This collection of over 62,000 different compounds is the only

large mass spectrometric collection comprised almost entirely

of complete spectra.

12
Various display features are available:

• masses of major

peaks • expand scale • autoscale • dump to laser or dot

matrix printer • spectrum scrolling

The database has spectra

of diverse compounds,

such as pharmaceuticals,

flavors andfragrances,

and compounds of

industrial and

environmental interest.

Virtually all compounds

have structures included.

This important PC database provides a powerful tool for locating a particular spectrum or for

identifying spectra of unknown compounds. It is regularly updated. It comes on both 5'/4"

and 3V2" high density diskettes. It can also be used on Macintosh computers which have a

PC emulator program. A CD-ROM version is planned.

IB. NIST Mass Spectral Database of Common Compounds

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

This version has the same rapid, sophisticated search software as the full database, but

contains a smaller number of spectra, thus requiring only a fraction of the disk space needed

for the full version. The data set has 10,330 spectra for important commercial compounds, as well as compounds of environmental or pharmaceutical interest. It comes on both 5 Va " and

3V2" high density diskettes. It can also be used on Macintosh computers which have a PC

emulator program.

fl Sv*eti>« HvM round.

4: •-rri»4«»Uanan-2-M*

X. ri>*«n-S-»R-28-on». ll-(M»t||leKii>-

3.14-4iliM4M)«V-i8-<a-llH4v«iW-3-N* . .

a-«ot*k|i4M-S«-liii4)NMqi-4-(liiidUMMH ••• riMT SCXm: Int*i> 9». IiMNiMi All. twtn. numlM. H»lr oi> ««iit

13
36. NIST/NIH Desktop Spectrum Analyzer Program

and X-Ray Database

Robert L. Myklebust/Carol Swyt

Surface and Microanalysis Sciences Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3926

This computer program, also called DTSA, performs rapid yet detailed generation,

interpretation, and analysis of x-ray spectra.

The program provides all

of the usual multichannel

analyzer features,

including extensive KLM

markers, ten 8192

channel, real-valued,

spectrum displays under

operator control, and peak

labeling with Siegbahn

notation.

The Desktop Spectrum

Analyzer and X-Ray

Database performs a

detailed analysis of a

collection of spectra at

one 's desktop.

14
Some features of the program:

• Processes commercial multi-channel analyzer spectra; many commercial data formats

can be read directly into the program with spectra stored in internal format • Spreadsheet output • Conversion of WDS spectra to energy distribution with all DTSA procedures applicable

to resulting spectra. Direct comparison with EDS spectra possible. • Linear and non-linear curve fitting procedures to extract peak intensities • Qualitative analysis tools to find hidden peaks • Automatic calibration • Extensive spectrum calendar • Extensive use of batch processing to support curve fitting, quantitation, and printing

This database requires a basic Macintosh II class computer.

l.,i,.< ll. 'LiMi I'.il .iltic li-l \ lllslil.HI M.iilli lli-.iilfl

I li'.ll III I' Iril III Ml Ill I'lMllll'll III

I li'iii I •iniili| t'oiiili'd III

This program/database is a JUlly functioning multi-channel analyzer.

15
3. NIST Crystal Data

Alan D. Mighell

Crystal Data and Electron Diffraction Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6254

This database contains chemical, physical, and crystallographic information useful to

characterize more than 154,000 inorganic and organic crystalline materials. The data include

the standard cell parameters, cell volume, space group number and symbol, the calculated

density, and classification by chemical type, chemical formula, and chemical name. Each

entry has an associated literature reference.

The database can be utilized as a practical analytical tool for compound identification because

the lattice/formula combination uniquely characterizes a crystalline phase. The database is

useful in conjunction with other data for materials design and properties prediction.

The file includes reliable data across the entire spectrum of the solid state including

inorganics, organics, minerals, intermetallics, metals, alloys, drugs, antibiotics, and

pesticides. Comprehensive chemical, crystallographic, and identification search software is

provided with the database.

The database is available in magnetic tape and CD-ROM formats. In addition, it may be

searched interactively via the Canada Institute for Scientific and Technical Information

(CISTI's) online international service. For further information, please contact International

Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081. Phone: (215) 328-

9400.

To order JPCRD issues, reprints, or monographs:

CaU (202) 872-4405

16
15. NIST/Sandia/ICDD Electron Diffraction Database

Alan D. Mighell

Crystal Data and Electron Diffraction Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6254

This database is designed for phase characterization obtained by electron diffraction methods.

The database and associated software permit highly selective identification procedures for

microscopic, as well as macroscopic, crystalline materials. The database contains chemical,

physical, and crystallographic information on a wide variety of materials (over 70,000)

including minerals, metals, intermetallics, and general inorganic compounds.

The Electron Diffraction Database has been designed to include all the data required to

identify materials using computerized d-spacing/formula matching techniques. The data for

each entry include the conventional cell, reduced cell, lattice type, space group, calculated or

observed d-spacings, chemical name, chemical and empirical formula, material class

indicators, references, and other parameters.

This database and search software are available in magnetic tape format and in CD-ROM

format. For further information, please contact International Centre for Diffraction Data,

1601 Park Lane, Swarthmore, PA 19081. Phone: (215) 328-9400.

Mail in your order now!

Standard Reference Data

National Institute of

Standards and Technology

BIdg. 221/Room A320

Gaithersburg, MD 20899

17
20. NIST X-Ray Photoelectron Spectroscopy Database

Version 2.0

Cedric Powell

Surface Data Center

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2534

The new version of the NIST X-Ray Photoelectron Spectroscopy (XPS) Database gives easy

access to photoelectron and Auger spectral data. The database contains over 13,000 line

positions, chemical shifts, and splittings resulting from a critical evaluation of the published

literature by Dr. Charles Wagner. Version 2.0 has a major interface improvement with

powerful new searching software, including chemical nomenclature, and new sort and print

options.

Graphs have been added for "Wagner plots." Users can easily identify unknown measured

lines by matching to all previous measurements.

Each record in the database contains:

• Element and chemical compound, including names and formulas • Line type, i.e., photoelectron, Auger, Auger parameter, chemical shift, doublet

splitting, other splittings • Line energy or energy difference • Experimental details such as calibration, charge reference, and physical state • Reference citation

This database is available on both 5%" and 3V2" high density diskettes. Regular updates are scheduled. The program can be used on Macintosh computers which have a PC emulator

program.

18
35. NIST/EPA Gas-Phase Infrared Database

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

This significant new database contains FT-IR absorption spectra for over 5,200 compounds

and represents a combined compilation of the National Institute of Standards and Technology

and the Environmental Protection Agency. The spectra have been meticulously evaluated and

low-quality spectra eliminated. This database has a modem intuitive user interface — built

from the widely-used NIST/EPA/NIH Mass Spectral Database software.

Search Options • up to 10 absorption maxima

(wavelength and intensity) • chemical name

• empirical formula

Additional Search Constraints • name fragment • molecular weight • elemental composition • presence in other specialized databases

More Features • directly compare up to 4 spectra • read external FT-IR files for comparison plots • context sensitive help

This database is available in 514" and 3 'A" diskettes. A flat file of JCAMP raw data is also

available.

Questions on the SRD Program?

(301) 975-2208

19
ANALYTICAL CHEMISTRY PUBLICATIONS

Crystal Data Determinative Tables, Third Edition — 6 vols.,

International Centre for Diffraction Data, Swarthmore, PA.

The NIST Crystal Data Determinative Tables are the largest collection of crystallographic

data available. These volumes contain data on over 43,000 organic and organometallic

compounds, as well as 27,000 inorganic, metallic, and mineral compounds. Produced and

edited by the NIST Crystal Data Center, these reference books are well-indexed by

crystallographic system and determinative number. The data for each entry are comprehensive and include cell dimensions, space group or diffraction aspect, measured and

calculated density, name, and literature reference.

Available from the International Centre for Diffraction Data, Swarthmore, PA. (215)

328-9400, $379.00 (set price, mdividual volumes available).

Elemental and Interplanar Spacing Index, international Centre for

Diffraction Data, Swarthmore, PA.

The Elemental and Interplanar Spacing Index (EISI) is designed to be used independently or

in conjunction with a computer database for phase characterization using electron or x-ray

diffraction. The EISI Index is arranged to enable the diffractionist to readily identify a

material with the chemical and diffraction data routinely collected on most modem analytical

electron microscopes.

Available from the International Centre for Diffraction Data, Swarthmore, PA. (215)

328-9400, $250.00 (set price).

20
ATOMIC PHYSICS

The Standard Reference Data Program has worked together with the world-famous NIST

Atomic Physics Program to produce the most comprehensive set of reliable atomic data

available anywhere. The NIST collection of atomic energy levels, transition probabilities, and

collision data is widely used by groups for characterizing and modeling all types of gaseous

systems, including plasmas, planetary atmospheres, and astrophysical media, and for health

physics applications. Databases and publications make these data easy to find and easy to use.

NIST Spectroscopic Properties of Atoms and Atomic Ions has reached a wide audience in the

past year. This database provides easy access to prominent emission wavelengths for all

neutral atoms and their first four stages of ionization. The new Wavenumber Calibration

Tables Database contains the most accurate atlas available for the calibration of infrared

spectrometers.

SRD Atomic Databases

NIST Spectroscopic Properties of Atoms and Atomic Ions

NIST Wavenumber Calibration Tables

NIST Electron and Positron Stopping Powers of Materials

NIST X-Ray and Gamma-Ray Cross Section and Attenuation Coefficients

NIST Atomic Transition Probabilities Data Files (Scandium through Nickel)

SRD Major Publications in Atomic Data

1986 CODATA Recommended Values of the Fundamental Physical Constants

Atomic Transition Probabilities Publications

Atomic Energy Levels Publications

21
ATOMIC PHYSICS DATABASES

38. NIST Spectroscopic Properties of Atoms and Atomic Ions

Jean W. Gallagher

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

This interactive PC database provides easy access to prominent emission wavelengths for all

neutral atoms and their first four stages of ionization. These data originally appeared in the

well-known and widely-used NSRDS-NBS 68 — Wavelengths and Transition Probabilities

for Atoms and Atomic Ions. Part I. Wavelengths.

Atomic masses, ground-state configurations, and terms and ionization potentials for the

neutrcds and ions are also included. For stable isotopes, abundances, nuclear spins, and

dipole and quadrupole moments are also given. Wavelength line lists for individual elements

may be written to external files.

The Atomic Energy Levels

Data Center ((I to r)

William C. Martin, Arlene

Robey, and Jack Sugar)

have produced numerous

compilations of energy

levels and spectral lines

of atoms and atomic ions.

This database is available

on both 51/4" and 31/2"

disks. It can also be used

on Macintosh computers

which have a PC emulator

program.

22
39. NIST Wavenumber Calibration Tables

Jean W. Gallagher

Standard Reference Data

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

The information in this diskette package is a supplement to NIST Special Publication 821 —

Wavenumber Calibration Tables from Heterodyne Frequency Measurements. This publication

contains the most accurate atlas to date for the calibration of infrared spectrometers.

Accuracy has been increased because data are based on frequency rather than wavelength

measurement techniques for absolute references. The best Fourier transform measurements

available were used for different frequency measurements. A description of the heterodyne

frequency measurement techniques, details of the analysis including the Hamiltonians and

least-squares-fitting and calculation procedures are also given. Intensities and lineshape

parameters are included.

The primary calibration molecules are the linear triatomics, carbonyl sulfide (OCS) and

nitrous oxide (N2O), which cover portions of the infrared spectrum ranging from 488 to

3120 cm"^ Some gaps in the coverage afforded by OCS and N2O are partially covered by

NO, CO, and CS2. An additional region from 4000 to 4400 cm'^ based on CO is also

included.

Statistically determined and documented uncertainties for the listed transitions are given as well as a discussion of the intensity calculations and pressure shifts, and a bibliography of

frequency and intensity measurements.

The data files are available in 5'/4" and 3V2" disks. They can be used on Macintosh

computers which have a PC emulator program.

23
7. NIST Electron and Positron Stopping Powers of Materials

Stephen M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

This database (also known as EPSTAR) provides rapid calculations of stopping powers

(collisional, radiative, and total), CSDA ranges, radiation yields and density effect

corrections for incident electrons or positrons with kinetic energies from 1 keV to 10 GeV,

and for any chemically defined target material. The interactive database allows the user to

specify an incident particle, an energy range, the target material and density, and for a gas,

temperature and pressure. Clear instructions make the calculations easy to perform. Results

can be saved to an external file for future use.

The database is available in PC diskette format. It can also be used on Macintosh computers

which have a PC emulator program.

8. NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections

Stephen M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

This database (called XGAM) provides photon cross sections (interaction coefficients) and

attenuation coefficients for any substance. An interactive database enables the user to obtain

data by entering chemical formulas or other defining composition for a mixture of component

materials. The user may also select the energy range over which data are desired.

The system operates from a database of cross sections for coherent and incoherent scattering,

photoionization, and pair production for the elements Z = 1 to 100 at energies from 1 keV

to 100 GeV. These data were obtained by a critical data analysis combining theoretical and

experimental results.

24
The user may request data to be tabulated at the fixed energies stored in the database, or at

an arbitrary set of user-specified energies, or at a combination of both. The tabulated results

include the individual contributions and the total mass attenuation coefficient, both with and

without coherent scattering.

This database is available in PC diskette format. It can also be used on Macintosh computers

which have a PC emulator program.

24. NIST Atomic Transition Probabilities Data Files

(Scandium through Nickel)

Jeffrey Fuhr

Atomic Transition Probabilities Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3204

This diskette package provides computer access to the numerical data given in Atomic

Transition Probabilities, Scandium through Manganese and Atomic Transition Probabilities,

Iron through Nickel, which were published as Supplements 3 and 4 to Volume 17 (1988) of

the Journal of Physical and Chemical Reference Data. The diskettes contain two types of

files: the numeric files containing the transition probabilities and related data and the

bibliographic files of

references pertaining to

the numeric tables. There

are separate numeric and

bibliographic files for

each of the eight elements

from scandium through

nickel. Within each

element, the data files are ordered by the ionization

stage. The numeric data

files are suitable for direct

use in modeling

programs.

The database is available

on both 5%" and 3 'A"

high and low density

diskettes. It can also be

used on Macintosh

computers which have a PC emulator program.

Jeffrey Fuhr and Wolfgang Wiese measure atomic transition

probabilities with a wall-stabilized arc.

25
ATOMIC PHYSICS PUBLICATIONS

The 1986 CODATA Recommended Values of the Fundamental

Physical Constants — E. Richard Cohen and Barry N. Taylor. Journal of Physical

and Chemical Reference Data 17, 1795 (1988).

This article presents values of the basic constants and conversion factors of physics and

chemistry resulting from the 1986 least-squares adjustment of the fundamental physical

constants as recommended for international use by the CODATA (Committee on Data for

Science and Technology) Task Group on Fundamental Constants, The 1986 CODATA set of

values replaces the 1973 set also developed by CODATA.

Available from the American Chemical Society, JPCRD Reprint 354, $5.00

Atomic Transition Probabilities, Scandium through Manganese —

G.A. Martin, J.R. Fuhr, and W.L. Wiese. Journal of Physical and Chemical Reference Data

17, Supplement 3 (1988).

Atomic Transition Probabilities, Iron through Nickel — j.r. Fuhr,

G.A. Martin, and W.L. Wiese. Journal of Physical and Chemical Reference Data 17,

Supplement 4 (1988).

These two supplements to the Journal of Physical and Chemical Reference Data contain

almost 18,000 atomic transition probabilities. With over 1,000 pages of tables and critical

discussion, it is the first and most comprehensive reference source for the transition

probabilities of the eight transition metals, scandium through nickel. The data in these two

volumes are presented by element and spectrum. Finding lists are provided to facilitate

transition location. The tables

include spectroscopic

Si- classification, wavelengths of

=s^r the transitions, the upper and

Atomic Transition Probablltties Scandium throush Manganese lower energy levels, and their

statistical weights. For each

line an uncertainty estimate,

the result of careful, critical

evaluation, is given.

Both available from the

American Chemical Society

U.S. and Canada $65.00 each

Abroad $78.00 each

Atomic Transition ProbaE>llitles

Iron ttvougn Ntdcei

26
Atomic Energy Levels of the Iron-Period Elements: Potassiuin

through Nickel — J. Sugar and C. Corliss. Journal of Physical and Chemical

Reference Data 14, Supplement 2 (1985).

This supplement is a compilation of atomic energy levels of

the iron-period elements, potassium through nickel, in all

stages of ionization. The result of a critical evaluation of all

literature published through 1985, it gives for each energy

level the position relative to the ground state, configuration

term designation, J-value, and, where available, the g-value

and the two leading percentages of the eigenvector

composition in the most appropriate coupling scheme. This is

an invaluable research tool for atomic, molecular, plasma and

astronomical scientists.

AvaUable from the American Chemical Society

U.S. and Canada $50.00

Abroad $58.00

Atomic Energy Levets of tha

Iron-Period Elemenis: Potassium through Nickel

Atomic Weights of the Elements 1989 — J.R. de Laeter. Journal of Physical

and Chemical Reference Data 20 (1991).

The Commission on Atomic Weights and Isotopic Abundances monitored the literature over

the past 2 years and evaluated the published data on atomic weights and isotopic

compositions on an element-by-element basis.

Available from the American Chemical Society, JPCRD Reprint 429, $10.00

Comments on our databases?

Call us and give your input.

27
Spectral Data and Grotrian Diagrams for Highly Ionized Cobalt,

Co Vra through Co XXVn — Toshizo Shirai, Alberto Mengoni, Yohta Nakai, Jack

Sugar, Wolfgang L. Wiese, Kazuo Mori, and H. Sakai. Journal of Physical and Chemical

Reference Data 21, 23 (1991).

Recommended wavelengths, energy levels, and transition probabilities for highly ionized

cobalt ions are tabulated. Grotrian diagrams are also presented to give an overview of the

spectra.

Available from the American Chemical Society, JPCRD Reprint 433, $22.00

Spectral Data and Grotrian Diagrams for Highly Ionized

Vanadium, V VI through V XXIII — Toshizo Shirai, Toshiaki Nakagaki, Jack

Sugar, and Wolfgang L. Wiese. Journal of Physical and Chemical Reference Data 21, 273

(1992).

Recommended wavelengths, energy levels, and transition probabilities for highly ionized

vanadium ions are tabulated. Grotrian diagrams are also presented to give an overview of the

spectra.

Available from the American Chemical Society, JPCRD Reprint 437, $24.00

It's SO easy I

Just pick up the

phone and call:

(301) 975-2208

28
BIOTECHNOLOGY

Standard Reference Data has developed new databases for the burgeoning new biotechnology

field which are proving to be valuable research tools for biochemists. A significant new

upgrade to the NIST/CARB Biological Macromolecule Crystallization Database. This

provides convenient sources of existing knowledge and eliminate tedious time at the library.

Regular updates are planned.

SRD Biotechnology Databases

NIST/CARB Biological Macromolecule Crystallization

TO FAX YOUR

ORDER TO SRD!

(301) 926-0416

29
BIOTECHNOLOGY DATABASES

21. NIST/CARB Biological Macromolecule

Crystallization Database Version 2.0

Gary L. Gilliland

Center for Advanced

Research in Biotechnology

National Institute of

Standards and Technology

9600 Gudelsky Drive

Rockville, MD 20850

(301) 251-2244

The database contains crystal data and the crystallization conditions of 1,476 crystal forms of

930 biological macromolecules. The data have been extracted from the scientific literature

through 1989.

This system provides a fast and convenient method of searching the crystallization data for

any of the parameters listed below:

Macromolecule

1. Macromolecule name

2. Biological source

3. Molecular weight

4. Subunit composition

5. Prosthetic group

6. Multiple crystal forms

Crystal Data

1. Space group

8. Unit cell dimension

9. Z

10. Crystal density

Crystallization Conditions

11. Crystallization method

12. Macromolecule concentration

13. Temperature of crystallization

14. pH of crystallization

15. Crystal growth time

16. Chemical additions to crystallization

solution

Reference

17. Author

18. Year reported

19. Journal

The system provides a convenient method for verifying whether or not a particular biological

macromolecule has been crystallized and, if so, provides the details for reproducing the

crystallization procedure. Multiparameter searches can be done easily. The search results can

be displayed in a number of different formats and stored in user files.

This database is available in SVa" and 3V2" diskettes. It can also be used on Macintosh

computers with PC emulator software.

30
CHEMICAL KINETICS

The NIST Program on Chemical Kinetics has long been a source of reliable, critically

evaluated data on gas-phase reactions. Over the years, data provided by the program have

been instrumental in modeling and predicting many important scientific problems such as combustion chemistry, atmospheric changes related to ozone depletion and warming,

plasmas, and free-radical chemistry.

The best-selling NIST Chemical Kinetics Database is currently on Version 4.0. Updated

every year, it allows scientists instant access to reaction rate data, as well as supporting

information. This year, we will see an excellent complement to the Chemical Kinetics

Database — the NDRL/NIST Solution Kinetics Database. This database is derived from the

well-known data evaluations of the Radiation Chemistry Data Center at the University of

Notre Dame.

SRD Chemical Kinetics Databases

NIST Chemical Kinetics Database

NDRL/NIST Solution Kinetics: Reactive Intermediates Database

SRD Major Publications in Chemical Kinetics

Kinetics and Mechanisms of the Gas-Phase Reactions of the Hydroxyl Radical with

Organic Compounds

Evaluated Kinetic Data for Combustion Modeling

Biweekly List of Papers on Radiation Chemistry and Photochemistry

31
CHEMICAL KINETICS DATABASES

17. NIST Chemical Kinetics Database Version 4.0

W. Gary Mallard

Chemical Kinetics Data Center

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2564

The NIST Chemical Kinetics Database is designed to provide rapid access to kinetics data for

gas-phase reactions. Searches provide a summary of all of the literature on a particular

reaction, all of the reactions of a specific species, subsets of all of the reactions, and the data

available from a given paper. Version 4.0 contains over 20,000 records on over 6,900

reactant pairs and for over 3,500 compounds which are reactants or products. It is current

through 1991.

Display Options

• up to 5 least square fits • A T'^ or A(T/298)° and

activation energies in

kcal/mol or kJ/mol, as well as K

• rate at a single

temperature displayed

in summary sheets for

instant comparison of

data • simultaneous display of

abstracts and graphics • user settings for the

axis to allow data

comparisons • context sensitive help

screens, including

graphics

32
User Input • user can add data to

be plotted and fit • user can add

extensive comments

Searching Options • all reactions of a

species • all reactions of a

species containing a

specific item • reactions of a species

with molecular

subsets • author • citation • product

IBRA/SEL ( 2DIX } 2StU/NlK . 3QAn/nAL . 4DAUXFIS \ SOOR/nuL I

7«IH^BAL i 7CH<1^USE 8BIE/ZEI2

9CLY^HOL

4MOF^SIU 1 4NIK^nAK I 7DEM/GOC I 3TRA/ROS

*.tt 1 (J- t It.' Ml ««- S II

IIZO/KIS 2DIX 3DAV/THO 3PEE^IWH

3ICSrDEH

4H0MXEUE

58IO^L<«

5S TEAZEL 5UOH/PEE

7CH«/USE

7ixiE/pnn

8BUT/S0L

IDEM 4UAn

3UES/DEH

7 0UE/PnB

UU

run

K 1

'

Fit paraneter

Updated every year, user input

enhancements of this database.

has been incorporated into

Version 4.0 has now included reactions of excited states of atoms and molecules. This

database is available on 5V4" and Vh" high and low density diskettes. It can also be used on

Macintosh computers with PC emulator software. This database is updated yearly.

(301) 975-2208

Visa or T^astcrCard accepted

33
40. NDRL/NIST Solution Kinetics

Alberta B. Ross

Radiation Chemistry Data Center

^ University of Notre Dame

Notre Dame, IN 46556

(219) 239-6527

This database provides rapid access to rate constants for radical processes involving inorganic

radicals in aqueous solution and organic peroxyl radicals in various solvents. Searches may

be made for reactant pairs, for all reactions of a single reactant, for reactions of species

containing a particular element, and for reactions generating a particular product. You may

cdso search by author and generate files for output. The database contains over 10,000 entries

for over 7,500 reactions; searches may be made for over 6,000 chemical species which are

reactants or products. This database was developed from the well-known and widely-used

data evaluations published in the Journal of Physical and Chemical Reference Data with

additions of data from the literature through 1990.

This database is available in and Vh" diskettes.

/\\ Standard Reference Data

/ National Institute of Standards iSc Technology

^ I

I /_ Bldg. 221, Room A320

•—^—^

Gaithersburg, MD 20899

34

1
CHEMICAL KINETICS PUBLICATIONS

Kinetics and Mechanisms of the Gas-Phase Reactions of the

Hydroxyl Radical with Organic Compounds — Roger Atkinson. Journal of

Physical and Chemical Reference Data, Monograph 1 (1989).

This monograph reviews the entire literature through 1988

concerning the kinetics and mechanisms of gas-phase

reactions of the hydroxyl radical with organic compounds and

evaluates the data. Rate data for temperatures ranging from

220 to over 2000 K are included. Recommended rate

expressions are given. Each recommendation is accompanied

by text discussion, the available data, and the rationale behind

the recommendation of best values. Also included are the

estimated uncertainties in the recommended rate expression

and discussions concerning the reaction mechanisms.

Available from the American Chemical Society

U.S. and Canada $55.00

Abroad $65.00

Evaluated Kinetic Data for Combustion Modelling — d.l. Bauich, c.j.

Cobos, R.A. Cox, C. Esser, P. Frank, Th. Just, J. A. Kerr, M.J. Pilling, J. Troe, R.W.

Walker, and J. Wamatz. Journal of Physical and Chemical Reference Data 21, 411 (1992).

This is a compilation of recommended data for nearly 200 elementary gas-phase chemical

reactions which play an important part in combustion of simple hydrocarbons. Each data

sheet presents the relevant thermodynamic data, rate coefficient measurements, reliability

assessments, and recommended rate constants. The reasons for each choice of recommended

values are discussed, and full references are given.

AvaUable from the American Chemical Society, JPCRD Reprint 438, $70.00

35
Biweekly List of Papers on Radiation Chemistry and

Photochemistry — Radiation Chemistry Data Center, Notre Dame, IN.

This is a current-awareness publication with special emphasis on the kinetics and other

properties of transient ions, radicals, and the excited species. Papers are included on the

radiation chemistry and photochemistry of chemically-defined systems containing organic and

inorganic compounds, biological molecules, and polymers, with references to ESR and

luminescence studies. The references listed are obtained from scanning 60 current journals,

as well as Chemical Abstracts, INIS Atomindex, and other publications.

Available from Radiation Chemistry Data Center, Radiation Laboratory, University of

Notre Dame, Notre Dame, IN 46556 $42.00/year

Chemical Kinetic Data Sheets for High-Temperature Reactions.

Part II — N. Cohen and K.R. Westberg. Journal of Physical and Chemical Reference

Data 20, 1211 (1991).

Kinetic data on over 50 reactions of interest in combustion and atmospheric chemistry have

been evaluated. Results are presented in tabular and graphical form in a series of data sheets.

Uncertainty limits and the basis of the recommendations are discussed.

Available from the American Chemical Society, JPCRD Reprint 428, $22.00

Kinetics and Mechanisms of the Gas-Phase Reactions of the NO3

Radical with Organic Compounds — Roger Atkinson. Journal of Physical and

Chemical Reference Data 20, 459 (1991).

Kinetics and mechanisms of the gas-phase reactions of the NO3 radical in the gas-phase are reviewed and recommended rate constants are presented. Reactions with organic compounds

are covered. Needs for additional data on NO3 are discussed.

Available from the American Chemical Society, JPCRD Reprint 413, $8.00

Gas-Phase Tropospheric Chemistry of Organic Compounds — Roger

Atkinson. Journal of Physical and Chemical Reference Data 21, (1992).

The gas-phase reactions of selected classes of organic compounds (alkanes, alkenes

(including isoprene and monoterpenes), alkynes, aromatic hydrocarbons and oxygencontinuing organic compounds and their degradation products) under tropospheric conditions

are reviewed and evaluated.

Available from the American Chemical Society, JPCRD Reprint 447

36
MATERIALS PROPERTIES

The NIST Materials Data Program provides evaluated data on phase equilibria, structure and

characterization, and performance properties.

Several materials performance property databases are now available. Version 2.0 of the NIST

Structural Ceramics Database was recently released. This database contains state-of-the-art

materials property data for both research and commercial grades of silicon carbides and

silicon nitrides with the addition of many new properties. Corrosion data (in conjunction with

the National Association of Corrosion Engineers) and tribology data (together with ACTIS,

Inc.) have been evaluated, and several databases produced by these programs have gained

wide acceptance.

NIST Materials Properties Databases

NIST Structural Ceramics

NACE-NIST Corrosion Performance Databases

COR*SUR 1 — Corrosion Rate Data for Metals

COR*SUR 2 — Corrosion Rate Data for Non-Metals

NIST Tribomaterials I (ACTIS)

Phase Diagrams for Ceramists

SRD Major Publications in Materials Properties

Journal of Phase Equilibria (formerly Bulletin of Alloy Phase Diagrams)

Phase Diagrams for Ceramists

Binary Alloy Phase Diagrams, 2nd edition

37
MATERIALS DATABASES

30. NIST Structural Ceramics Database Version 2.0

Ronald Munro

Ceramics Division

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-6118

Version 2.0 contains thermal, mechanical, and corrosion properties of silicon carbides and

silicon nitrides in a stand-alone, user-friendly database system that operates on DOS-based

personal computers. Searches of the data are conducted by means of SCD's unique

combination of menus, query-by-example technique, and computer-assisted entries. Users

may search for properties of a selected ceramic or fmd ceramics satisfying specified property

values. This database contains state-of-the-art materials property data for both research and

commercial grades of silicon carbides and silicon nitrides.

Primary properties in the Structural Ceramics Database:

Materials Specification Mechanical Properties Corrosion Properties

• Name • Elastic Modulus • Oxidation Rate • Formula • Shear Modulus • Oxidation Activation • Chemical Composition • Poisson's Ratio Energy • Fabrication • Flexural Strength • Oxidation Diffusivity • Physical Properties • Tensile Strength • Microstructural Information • Compressive Strength Measurement Methods • Processing • Vicker's Hardness • Knopp Hardness • Specimen Preparation

Thermal Properties • Fracture Toughness • Apparatus • Fracture Energy • Procedures • Conductivity • Weibull Modulus • Diffusivity • Creep Exponent Bibliography • Expansion • Creep Rate • Specific Heat • Creep Activation Energy Complete Documentation of • Shock Resistance Data Sources through 1991

This database comes on both and SVi" high and low density diskettes. It can be used on

Macintosh computers with PC emulator software.

38
16. NACE-NIST Corrosion Performance Database

Richard Ricker

Corrosion Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6023

The corrosion databases developed under the NACE-NIST Corrosion Data Program give

users reference data for general guidance on the performance of engineering materials in

corrosive environments. COR*SUR 1 includes data for 25 common metals for exposures in

over 1 ,000 corrosive environments at various temperatures and concentrations. COR*SUR 2

provides similar data for 36 nonmetallic materials (elastomers, polymers, composites,

thermoplastics, etc.) in over 850 environments. Data can be retrieved from both programs

by:

• tabular listing of materials exhibiting a specified range of corrosion rates in selected

environments

• graphic presentation of corrosion rate ranges for a given material in a matrix of

environment, concentration, and temperature

• tabular listing of corrosion rate data for a specified material in a corrosive

environment as a function of temperature and concentration

The programs are derived from the Corrosion Data Survey publications produced by the

National Association of Corrosion Engineers (NACE) and are available in diskette form for

use on IBM or compatible personal computer systems and are available from NACE, P.O.

Box 218340, Houston, TX 77218. Phone: (713) 492-0535.

FAX your order to SRD

(301) 926-0416

39
22. NIST Tribomaterials I (ACTIS) Database

William Ruff

Tribology Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6010

This database contains property data for 261 materials commonly used in tribology

applications. The data cover a wide range of properties including basic physical and

mechanical as well as tribology properties for both lubricated and unlubricated wear. This

user-friendly PC database is available from ACTIS, 118 Highgate Road, Wilmington, DE

19808. Phone: (302) 998-8240.

A flat ASCII file on tribomaterials is also available from ACTIS. Please contact (302) 998-

8240 for more information.

31. Phase Diagrams for Ceramists Database

Stephen Freiman

Phase Diagrams for Ceramists Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6119

This PC package provides computer access to the well-known and widely-distributed Phase

Diagrams for Ceramists (PDFC). The software permits searches for diagrams by chemical

system, author, or year of publication. All diagrams from volumes 5-8 in the PDFC series are included. After identifying figure numbers in a search, diagrams can be plotted on a

screen. The graphics software permits diagram manipulation, such as magnification of

selected regions, overlay of related diagrams, lever rule calculations, display of the cursor

position in real units, and selection of the temperature scale. In addition, all bibliographic

references and chemical systems from volumes 1-8 of the PDFC series are available.

This database comes on both 5Va" and Vh" diskettes and is available from the American

Ceramic Society, 735 Ceramic Place, Westerville, OH 43081. Phone: (614) 890-4700.

40
MATERIALS PROPERTIES PUBLICATIONS

Journal of Phase Equilibria (formerly the Bulletin of Alloy Phase

Diagrams) — asm international, Metals Park, OH.

The Bulletin was retitled in 1991. It has been expanded to include original research on the

generation and application of data to attain or prevent phase equilibria. It presents theoretical

and experimental research on the determination of phase diagrams and provides critical phase

diagram evaluations authored by international experts for scientifically and industrially

important alloy systems and updates of systems previously published.

Available from ASM International, Metals Park, OH (216) 338-5151

Binary Alloy Phase Diagrams, Second Edition, 3 vols. — asm

International, Metals Park, OH.

This is the most thorough alloy reference available. All systems published in the original set

have been updated. This set contains 2,925 critical evaluations with key references, plus

additional related citations.

AvaUable from ASM International, Metals Park, OH (216) 338-5151, $1053.00

Phase Diagrams for Ceramists — American Ceramic Society, Westerville, OH.

This publication series has become the definitive source of ceramic phase diagrams in the

scientific community. These nine volumes contain commentaries and binary, ternary and

higher order phase diagrams of oxide, metals-oxide, and metal-oxygen systems, halide, and

other ceramic systems.

Available from the American Ceramic Society, Westerville, OH (614) 890-4700,

$125.00/vol./Annual volume $69.00

41
Critical Compilation of Surface Structures Determined by Ion

Scattering Methods — Philip R. Watson. Journal of Physical and Chemical

Reference Data 19, 85 (1990).

This review critically compiles all surface structures derived by ion scattering techniques.

These investigations cover all types of surfaces including clear and adsorbate-covered metal,

semiconductor, and other nonmetallic substrates. The important experimental and theoretical

aspects of such investigations have been extracted into easily understood tabular form

supplemented by figures and ancillary tables and complete references.

Available from the American Chemical Society, JPCRD Reprint 376, $6.00

Coupled Phase Diagram/Thermodynamic Analysis of the 24

Binary Systems, A2 CO3-AX and A2SO4-AX where A = Li, Na,

K and X = CI, F, NO3, OH — Yves Dessureault, James Sangster, and Arthur D.

Pelton. Journal of Physical and Chemical Reference Data 19, 1149 (1990).

A complete bibliographic search for all thermodynamic and phase diagram data on the 24

binary systems was carried out. A computer-assisted simultaneous evaluation of all data was

performed in order to obtain optimized equations for the thermodynamic properties of the

phases. These are considered to be the best evaluated phase diagrams which can be deduced

from the data currently available.

Available from the American Chemical Society, JPCRD Reprint 398, $6.00

Critical Compilation of Surface Structures Determined by Surface

Extended X-Ray Absorption Fine Structure (SEXAFS) and

Surface Extended Electron Energy Loss Spectroscopy (SEELFS) —

Philip R. Watson. Journal of Physical and Chemical Reference Data 21, 123 (1992).

This review critically compiles all surface structures derived by the technique of surface

extended x-ray absorption fine-structure spectroscopy (SEXAFS) and surface electron energy

loss fine-structure spectroscopy (SEELFS) reported in the refereed literature prior to January

1990, They are compared with the extensive low-energy electron diffraction and ion

scattering databases Watson has previously reported.

Available from the American Chemical Society, JPCRD Reprint 434, $14.00

42
MOLECULAR STRUCTURE AND SPECTROSCOPY

Building upon the renowned NIST research on molecular spectroscopy and structure, the

SRD Program has produced several important compilations of molecular data. Numerous

comprehensive microwave spectra for astrophysically interesting molecules have been

published and are widely used in radio astronomy. In addition, several comprehensive

compilations of microwave spectral tables are now available.

The database on vibrational and electronic lines has been updated to include more data.

SRD Molecular Structure and Spectroscopy Database

NIST Vibrational and Electronic Energy Levels of Small Polyatomic Transient

Molecules

SRD Molecular Structure and Spectroscopy Publications

Microwave Spectral Tables III. Hydrocarbons

Electronic Energy Levels of Small Polyatomic Transient Molecules

Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules

Call now . . . (301) 975-2208

43
MOLECULAR STRUCTURE AND

SPECTROSCOPY DATABASE

26. NIST Vibrational and Electronic Energy Levels

of Small Polyatomic Transient Molecules Version 2.0

Marilyn Jacox

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2547

This database (also called VEEL) provides rapid access to experimental data on:

• the ground-state vibrational fundamentals of transient molecules with from 3 to 16 atoms • the electronic energy levels of excited-state vibrational fundamentals of transient molecules

with from 3 to 6 atoms and of selected transient molecules with from 7 to 16 atoms.

Version 2.0 represents a

30% increase in data;

1,327 molecules are now

included. In addition, data

for the fully deuteriumsubstituted counterparts of

these molecules are now

included, where available.

The database can be

searched by:

• molecule • wavenumber

• wavelength range in

which an electronic

transition appears

Dr. Marilyn Jacox, developer of the VEEL Database.

44
Searches may be restricted to:

• molecules containing a specified chemical element

•the ground or excited electronic states

•observations in the gas phase or a specified inert solid matrix

•data obtained using a specific technique

Searching speed has also been significantly increased in Version 2.0. All literature references

from the published tables are included in the database.

This database is available on both SVa" and SVi" high and low density diskettes. It can also

be used on Macintosh computers which have a PC emulator program.

MOLECULAR STRUCTURE AND SPECTROSCOPY

PUBLICATIONS

Microwave Spectral Tables III. Hydrocarbons, CH to C^qH^q — f.

J. Lx)vas and R.D. Suenram. Journal of Physical and Chemical Reference Data 18, 1245

(1989).

All of the rotational spectral lines observed and reported in the open literature for 91

hydrocarbon molecules have been tabulated. The isotopic molecular species, assigned

quantum numbers, observed frequency, estimated measurement uncertainty, and references are given for each transition reported. The derived molecular properties, such as rotational

and centrifugal distortion constants, hyperfine structure constants, electric dipole moments,

and rotational g-factors are listed.

AvaUable from the American Chemical Society, JPCRD Reprint 369, $22.00

Electronic Energy Levels of Small Polyatomic Transient Molecules — Marilyn E. Jacox. Journal of Physical and Chemical Reference Data 17, 269 (1988).

The experimentally determined electronic energy levels of approximately 500 neutral and

ionic transient molecules possessing from 3 to 6 atoms are tabulated, together with the

associated vibrational structure, the radiative lifetime, the principal rotational constants, and

references to the present literature. Vibrational and rotational data for the ground state are

also given. Observations in the gas-phase, in molecular beams, and in rare-gas and nitrogen

matrices are included.

Available from the American Chemical Society, JPCRD Reprint 342, $20.00

45
Vibrational and Electronic Energy Levels of Polyatomic Transient

Molecules. Supplement 1 — Marilyn E. Jacox. Journal of Physical and Chemical

Reference Data 19, 1387 (1990).

New information on the experimentally determined vibrational and electronic energy levels of

approximately 470 neutral and ionic transient molecules possessing from 3 to 16 atoms has

been evaluated and added to the previous established database for these species. Electronic

spectral data are also given for a number of transient molecules which possess more than six

atoms. Radiative lifetimes and the principal rotational constants are included. Observations in

the gas-phase, in molecular beams, and in rare-gas and nitrogen matrices are evaluated.

Available from the American Chemical Society, JPCRD Reprint 403, $14.00

Recommended Rest Frequencies for Observed Interstellar

Molecular Microwave Transitions — 1991 Revision — Frank j. Lovas.

Journal of Physical and Chemical Reference Data 21, 181 (1992).

Observation of molecular microwave transitions in interstellar clouds have been critically

reviewed and transition frequencies compiled. A complete list of recommended rest

frequencies for all transitions is presented. Other information on the transitions, as well as

full references, is included.

Available from the American Chemical Society, JPCRD Reprint 436, $20.00

All SRD databases have complete, easy-to-use user manuals.

46
THERMODYNAMICS AND THERMOCHEMISTRY

NIST has a long history as the source for reliable thermochemical data starting from the

1920's with the International Critical Tables. The tradition continues as new SRD databases

on thermochemical properties of inorganic and small organic molecules gain acceptance.

The NIST Standard State Thermochemical Tables are recognized as the internationally

authoritative source of standard state data for inorganics. The JANAF Thermochemical

Tables contain the most complete compilations of evaluated temperature-dependent

thermodynamic data for inorganic species. The new Structures and Properties Database is

gaining wide acceptance as it allows chemists and engineers to draw structures or

substructures to locate chemicals in the database with the indicated molecular fragment.

NIST thermochemical databases 3ie available both in convenient PC formats and as online

systems.

SRD Thermochemical Databases

NIST Structures and Properties

NIST Positive and Negative Ion Energetics

NIST JANAF Thermochemical Tables

NIST JANAF Shomate Coefficients

NIST Molten Salts

NIST Chemical Thermodynamics

DIPPR Data Compilation of Pure Compound Properties

Student DIPPR

NIST Estimation of Thermodynamic Properties for Organic Compounds at 298. 15 K

IVTANTHERMO — see page 70

SRD Major Publications in Thermochemistry

NBS Tables of Chemical Thermodynamic Properties

JANAF Thermochemical Tables

Gas-Phase Ion and Neutral Thermochemistry

47
THERMODYNAMIC AND THERMOCHEMICAL DATABASES

25. NIST Structures and Properties Database

and Estimation Program

Stephen E. Stein

Chemical Kinetics and Thermodynamics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

1 fteetic acid. Ifiethy 4 Propanoic acid. 2

Ipropyl ester dinethyl'. Methyl e ...

/ 1.3-Diox«ie. 4,4-di»i

ethylThis unique product is based on a new approach for accessing chemical data. It combines a

database of properties and structures, a data prediction engine, and structural drawing module

into an integrated system for finding and estimating chemical property data. This database

contains thermochemical data for nearly 5,000 compounds from three widely-accepted

Standard Reference Databases __ —

J — NIST Positive Ion

Energetics Database, NIST

Chemical Kinetics Database,

and NIST JANAF

Thermochemical Tables. It also features a complete

implementation of Benson's

Group Additivity estimation

method for gas-phase heats of

formation, entropies, and heat

capacities, as well as a

structure-based method for

estimating vapor pressures and

boiling points. Properties are estimated solely from

structures drawn with an

integrated, easy-to-use

drawing module.

Alternatively, all compounds

containing drawn

substructures may be located.

No knowledge of estimation

methods is required.

? ftcetic acid, butyl e 5 Peritanoic acid, neth H 1.3-Oioxane. 2.4-din

ster yl estar ethylf7

3 Hexanoic acid b 2,? Oinethyl 1.3 dio 9 1 .2 Oioxocane

nuMber or nouse.

NIST Structures and Properties has many versatile graphics

capabilities.

48
Some special features are:

Automatic perception of rings and long-range interactions

Determination of symmetry number correction — even for complex ring systems

Computation of equilibrium constants for user-created chemical reactions

Inclusion of 50 new group values and 80 new ring corrections derived from recent

literature data

Search for data by:

• Name

• CAS Registry Number

(complete or partial) • Substructure

The database is available on

both 51/4" and 31/2" high and

low density diskettes. It can

also be used on Macintosh

computers which have a PC

emulator program.

NIST Structures and

Properties has an easy-to-use

drawing module.

Fiiec Bern firvHp TMf»i«to Scrsen ^iam

Any questions about our products?

9

Feel free to call and inquire.

49
2. NIST Chemical Thermodynamics Database

David Neumann

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2525

This database contains recommended values for selected thermodynamic properties of more

than 15,000 inorganic substances. These properties include the following:

Standard state properties at 298.15 K and 1 bar Properties at 0 K

• enthalpy of formation from the elements in their standard state • enthalpy of • Gibbs energy of formation for the elements in their standard state formation • enthalpy H°(298.15 K) — H°(0 K) • heat capacity at constant pressure • entropy

This database is available in magnetic tape format, on diskette, and online through STN and

CIS.

13. NIST JANAF Thermochemical Tables

Malcolm W. Chase

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

The JANAF Thermochemical Tables provide a compilation of critically evaluated

thermodynamic properties of approximately 1800 substances over a wide range of

temperatures. Recommended temperature-dependent values are provided for inorganic

substances and for organic substances containing only one or two carbon atoms.

These tables cover the thermodynamic properties with single-phase and multi-phase tables for

the crystal, liquid, and ideal gas multi-phase stages. The properties tabulated are heat

capacity, entropy, Gibbs energy function, enthalpy, enthalpy of formation, Gibbs energy of

formation, and the logarithm of the equilibrium constant for formation of each compound

from the elements in their standard reference states. This database is consistent with the

Third Edition of the JANAF Thermochemical Tables published as Supplement No. 1 to

Volume 14 of the Journal of Physical and Chemical Reference Data.

This database is available as a magnetic tape with a PC product in preparation. It is currently

available online through STN.

50
11. DIPPR Data Compilation of Pure Compound Properties

T.E. Daubert and R.P. Banner

Penn State University

133 Fenske Laboratory

University Park, PA 16802

(814) 863-4638

The 1993 Version of the DIPPR database contains data on 39 properties for 1,336 chemical

compounds of high industrial priority. Thermodynamic, physical, transport, and

environmental property data are given. The database was prepared by Pennsylvania State

University for the Design Institute for Physical Property Data, a cooperative project

sponsored by over 40 major chemical manufacturers and related companies under the

auspices of the American Institute of Chemical Engineers.

For each chemical compound included, values are given for 26 single-valued property

constants and for 13 properties as functions of temperature, calculated from correlation

coefficients. The database also includes estimates of the accuracy of each property value and

references to the sources of measured or predicted data which were used in selecting the

recommended values. The database includes numeric values as well as interactive software

which allows access to specific properties of the compounds included, in any specified set of

units.

This database is available in magnetic tape and diskette format. It is available online through

STN.

11A. DIPPR Data Compilation Access Program II - Student DIPPR

The student version of NIST Standard Reference Database 1 1 — DIPPR Data Compilation of

Pure Compound Properties — contains data for 100 compounds. For each compound, values

are given for 26 single-valued property constants and for 13 properties as functions of

temperature. The user can construct a list of compounds of interest from the available

database, select any unit system, select the type of output device, and then plot or tabulate

the properties of interest. An invaluable teaching tool, this database is available in diskette

and magnetic tape format.

51
19A. NIST Positive Ion Energetics Database

Sharon G. Lias

Chemical Kinetics and Thermodynamics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

This database provides rapid access to evaluated ionization potentials, enthalpies of formation

of ions, enthalpies of formation of the corresponding neutral species, and all references to

these data. The initial source of the database is the positive ion table in "Gas-Phase Ion and

Neutral Thermochemistry," Journal of Physical and Chemical Reference Data, Volume 17,

Supplement 1, 1988. Evaluated proton affinity values can also be retrieved. The database has

a highly interactive interface that allows the user to retrieve data through three different

search options: by empirical formula, by name, and by proton affinity.

19B. NIST Negative Ion Energetics Database

John E. Bartmess

University of Tennessee

Knoxville, TN 37996

(615) 974-6578

Providing easy access to gas-phase electron affinities, acidities, negative-ion affinities to

neutral species, negative-ion enthalpies of formation, and the literature references for the

primary sources of the data, this database includes data on 2,000 negative ions. The species

covered include all organic and inorganic atoms, molecules, and radicals for which pertinent

data were found in the literature through the end of 1988. Designed to accompany the NIST

Positive Ion Energetics Database, this database also uses the Journal of Physical and

Chemical Reference Data, Volume 17, Supplement 1, 1988 as an initial source.

Both databases come on Vh" and 5V2' disks. They can be used on Macintosh computers

which have a PC emulator program.

52
18. NIST Estimation of the Thermodynamic Properties for

Organic Compounds at 298.15 K — Hydrocarbons Version 2.0

Eugene S. Domalski

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2529

This database (also called THERM/EST) is an estimation algorithm which calculates

thermodynamic properties at 298.15 K and contains a database with experimental and

estimated values for approximately 429 hydrocarbon compounds. The thermodynamic

properties calculated are:

• enthalpy of formation • heat capacity • entropy • entropy of formation • Gibbs energy of formation • equilibrium constant for the formation reaction

The thermodynamic properties have been developed for the gas, liquid, and solid phases. The

lists of the hydrocarbon compounds and their properties are divided into the following files:

• straight-chain aliphatic hydrocarbons • branched aliphatic hydrocarbons/tertiary carbon branching • branched aliphatic hydrocarbons/quaternary carbon branching • straight-chain alkene hydrocarbons . • substituted alkene hydrocarbons • alkyne hydrocarbons • aromatic hydrocarbons • alicyclic hydrocarbons

One feature of this database is the capability to convert energy units from joules to calories.

THERM/EST is available on both SVa" or 3V2" high and low density diskettes. It can also be

used on Macintosh computers which have a PC emulator program.

53
27. NIST Molten Salts Database

Single Salts and Mixtures Database Version 2.0

George Janz

Molten Salts Data Center

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

(518) 276-6344

This database provides easy and rapid access to the properties of inorganic salts in

the molten state. As the culmination of a

long-term data evaluation project at

Rensselaer Polytechnic Institute, this

database allows calculation of the following

properties of approximately 320 single-salts

and 4,000 multi-component systems

(primarily binary). • density • surface tension • viscosity • electrical conductance

Not all properties are given for all salts.

Data can be extracted by chemical formula

search or via a browse routine. For the salt

system searched, results displayed are: • temperature range of validity • correlation equation • accuracy estimates and reliability

statements

A calculation routine lists properties at a

single temperature or over a range of

temperatures and does units conversions.

This database is available on 5U" and V-h"

diskettes. It can also be used on Macintosh

computers with PC emulator software.

43. NIST JANAF Shomate Coefficients Database

Malcolm W. Chase

Standard Reference Data Program

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

This database is a representation of the JANAF Thermochemical Tables in an equation

format consistent with use in the China Lake chemical equilibrium package (often referred to as PEP). The JANAF Thermochemical Tables are represented by one or more TL set(s) of

coefficients necessary for the reproduction of each table. The selected coefficients can be

written to a file for uploading into PEP. An easy regeneration of the thermochemical tables is

possible. This database is available in 5'/4" and 3V2" diskette format.

54
THERMODYNAMIC AND THERMOCHEMICAL

PUBLICATIONS

The NBS Tables of Chemical Thermodynamic Properties. II.

Selected Values for Inorganic and Cj and C2 Organic Substances

in SI Units — Donald D. Wagman, William H. Evans, Vivian B. Parker, Richard H.

Schumm, Iva Halow, Sylvia M. Bailey, Kenneth L. Chumey, and Ralph L. Nuttall. Journal

of Physical and Chemical Reference Data 11, Supplement 2 (1982).

This publication provides the chemical thermodynamic

properties of inorganic substances and organic substances

usually containing only one or two carbon atoms. Where

available, values are given for the enthalpy of formation,

Gibbs energy of formation, entropy and heat capacity at

298.15 K, the enthalpy difference between 298.15 and 0 K, i irrrr^ssf*"

and the enthalpy of formation at 0 K. All values are given in ^^Z.

SI units and are for a standard state pressure of 100,000 Kr^'~"

pascal. Gaseous, liquid, and crystalline substances, solutions

in water, and mixed aqueous and organic solutions are given

values. This publication supersedes the National Bureau of ^a». ®

Standards Technical Note 270 series. ~i=3=s=^"^

AvaUable from the American Chemical Society

U.S. and Canada $40.00

Abroad $48.00

JANAF Thermochemical Tables. Third Edition — m.w. Chase, Jr.,

C.A. Davies, J.R. Downey, Jr., D.J. Frurip, R.A. McDonald and A.N. Syverud. Journal of

Physical and Chemical Reference Data 14, Supplement 1 (1985).

These updated volumes contain thermodynamic properties for more than 1,800 substances

over a wide temperature range. All tables are in SI units and the notation has been made

consistent with current international recommendations. There are single-phase and multiphase tables in the crystal, liquid, and ideal gas states. The properties tabulated are heat

capacity, entropy, Gibbs energy function, enthalpy of formation, Gibbs energy of formation,

and the logarithm of the equilibrium constant for formation of each compound. Each

tabulation is accompanied by a critical evaluation of the literature upon which the

thermochemical table is based and literature references are given.

Available from the American Chemical Society

U.S. and Canada $130.00

Abroad $156.00

55
Gas-Phase Ion and Neutral Thermochemistry — s.g. Lias, j.e. Bartmess,

J.L. Holmes, R.D, Levin, J.F. Liebman, and W.G. Mallard. Journal of Physical and

Chemical Reference Data 17, Supplement 1 (1988).

Gas-Phas« ion and Neutral Thermochemtstry

This volume includes evaluated ionization energies of 4,000

atoms and molecules and proton affinities of 1 ,000

compounds, as well as electron affinities and gas-phase

acidities of approximately 3,000 species. The

thermochemistry of the related neutral species is also

provided.

Available from the American Chemical Society

U.S. and Canada $70.00

Abroad $84.00

Physical and Thermodynamic Properties of Pure Chemicals — t.e.

Daubert and R.P. Danner. Hemisphere Press, NY, 1989. Supplement 1. Hemisphere

Press, NY, 1991.

This 4-volume looseleaf set offers an encyclopedic guide to pure chemical properties and

contains more than 2,000 pages of recommended physical, thermodynamic, and transport

property data for 900 of the most common chemicals. Approved by the AIChE and NIST

Standard Reference Data Program, this compilation contains critically evaluated, internally

consistent data that follow the laws of physical chemistry.

Supplement 1 contains data on 121 additional chemicals and includes a synonyms list,

references, errata for property constants, errata for references, tables for new compounds,

and replacement tables for acids.

Available from Taylor and Francis, Bristol, PA, (800) 821-8312, $315.00, Supplement 1,

$95.00

56

I
Thermodynamic Properties of Individual Substances — Edited by l.v.

Gurvich, I.V. Veyts, and C.B. Alcock. Two volumes in two parts. Hemisphere Press, NY,

1990.

This important resource, recently updated, contains thermodynamic properties of about 1,100

condensed and gaseous substances formed by 50 elements. The first volume studies 15

elements (O, H (D, T), F, CI, Br, I, He, Ne, AR, Kr, Xe, Rn, S, N, P) and has numerical

values in tabular format for heat capacity, entropy, Gibbs energy function, enthalpy, and

equilibrium constant.

Volume 2 deals with the properties of 5 elements (carbon, silicon, germanium, tin, and lead)

and their compounds with oxygen, hydrogen, halogens, sulfur, and nitrogen.

AvaUable from Taylor and Francis, Bristol, PA, (800) 821-8312, Vol. 1 $200.00, Vol. 2

$249.00

Heat Capacities and Entropies of Organic Compounds in the

Condensed Phase — Eugene S. Domalski, William H. Evans, and Elizabeth D.

Hearing. Journal of Physical and Chemical Reference Data 13, Supplement 1 (1984).

Heat capacities and entropies have been compiled for approximately 1400 organic compounds

in the liquid and solid phases. Values for the enthalpies and entropies of phase transitions —

solid state, fusion, and vaporization — which were encountered as part of this evaluation and

tabulation are included. Articles begin at approximately 1925. The data given for each

compound in the tabulation are: empirical formula, physical state, reference code, compound

name(s), heat capacity, entropy, and, where available, phase-transition data, Wiswesser Line

Notation for the compound, formula weight, and a rating which indicates the estimated

overall quality of the reported data.

Available from the American Chemical Society

U.S. and Canada $40.00

Abroad $48.00

Heat Capacities and Entropies of Organic Compounds in the

Condensed Phase, Volume II — Eugene S. Domalski and Elizabeth D. Hearing.

Journal of Physical and Chemical Reference Data 19, 881 (1990).

This paper supplements the data on heat capacities and entropies previously published in this

journal. Data are presented on approximately 1300 organic compounds. Properties tabulated

include heat capacity and entropy at 298.15 K and changes in the thermodynamic quantities

for solid-solid, solid-liquid, solid-gas, and liquid-gas transitions.

Available from the American Chemical Society, Reprint 393, $15.00

57
THERMOPHYSICAL PROPERTIES OF FLUIDS

The complexity of providing reliable data on the thermophysical properties of fluid mixtures

has been a primary area of focus of the SRD Program. A set of combined theoretical and

empirical predictive techniques have been developed that rest firmly on evaluated data. These

techniques have been tested and incorporated into interactive computer programs that will

provide a large variety of properties based upon the specified composition and the

appropriate state variables.

Databases are now available for hydrocarbon mixtures, including natural gas, as well as a

number of pure and mixed fluids of industrial importance. The database REFPROP continues

to be a timely and valuable tool for refrigeration engineers, chemical and equipment

manufacturers, and others who use chlorofluorocarbons.

The new NIST Thermophysical Properties of Pure Fluids has undergone a major update -now

including 34 thermophysical properties of 17 pure fluids.

SRD Fluids Properties Databases

NIST Thermophysical Properties of Hydrocarbon Mixtures

NIST Thermophysical Properties of Pure Fluids

NIST Mixture Property Program

NIST Thermophysical Properties of Refrigerants and Refrigerant Mixtures

NIST Thermophysical Properties of Water

Contact us for information on new and upcoming databases

(301) 975-2208

58
THERMOPHYSICAL PROPERTIES OF FLUIDS DATABASES

NIST Thermophysical Properties

of Pure Fluids

Version 3.0

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of

Standards and Technology

Boulder, CO 80303

(303) 497-5424

This database is a major update of NIST Standard Reference Database 12 — NIST

Interactive FORTRAN Programs to Calculate Thermophysical Properties of Fluids —

MIPROPS. Like the previous version, this new update computes thermophysical properties

according to the extremely accurate and wide-ranging NIST Standard Reference correlations.

This version provides great flexibility in the choice of units, output parameters, and input

parameters. Properties at the desired state points or tabular information, in the form of

isochores, isobars, isotherms, and isentropes may be displayed and saved in a file for further

use. The FORTRAN source code may also be provided, enabling users to incorporate

properties directly into design, simulation, or other property-dependent software.

The fluids available in this database are:

• Argon • Hydrogen (Normal) • Butane (Iso) • Hydrogen (Para) • Butane (Normal) • Methane • Carbon dioxide • Nitrogen • Carbon monoxide • Nitrogen trifluoride • Deuterium • Oxygen

• Ethane • Propane • Ethylene • Xenon

• Helium (including superfluid states)

The database provides equilibrium thermodynamic properties (based on a 32-term modified

Bennedict-Webb-Rubin (MBWR) equation of state) for each fluid in addition to transport

properties (viscosity and thermal conductivity) and dielectric constants for most of the fluids.

There are a total of 34 thermophysical properties included in this database.

This database is available on 5'/4" and B'/i" diskettes.

59
23. NIST Thermodynamic Properties of Refrigerants and

Refrigerant Mixtures Version 4.0

John Gallagher

Thermophysics Division

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2455

This database (also known as REFPROP) is designed to calculate thermodynamic properties

of 27 pure refrigerants and refrigerant mixtures. The package enables the user to assess environmentally acceptable ethane-based refrigerants and refrigerant mixtures of up to five

components as replacements for currently-used refrigerants. This important database has been

significantly enhanced with the following features:

Increased Data: Camahan-Starling-DeSantis-Morrison coefficients are included for 27 fluids:

Rll R23 R125 R152a

R12 R32 R134 R218

R13 R113 R134a R290

R13B1 R114 R141b RC270

R14 R115 R142b RC318

R21 R123 R143 E134

R22 R124 R143a

Based upon new measurements and a new method for the estimation of the binary interaction

parameter for those pairs of fluids where measurements are not available, reliable estimates

of the properties of all mixtures can be obtained.

New Properties: Fourteen properties are now available, including viscosity and

thermal conductivity, and the user may choose which of these to display. Version 4.0 has a

new equation of state.

Easier to Use: The user may now store the responses to oft-repeated questions to shorten the

dialogue process before calculation begins.

This database is available on 5^,4" and 3V2" disks.

I

I

I

60

1

I
4. NIST Thermophysical Properties of Hydrocarbon Mixtures

Marcia Huber

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(301) 497-5252

This powerful database (also called SUPERTRAPP) is an interactive program for predicting

thermodynamic properties of pure fluids and fluid mixtures of up to 20 components. The

components are selected from a database of 116 components, mostly hydrocarbons.

SUPERTRAPP performs phase equilibria calculations and gives the thermodynamic

properties of all phases and the feed. These results include:

Equilibrium properties Transport properties

density

compressibility factor

enthalpy

entropy

Cp

Cp/Cv

sound speed

Joule-Thomson coefficient

• viscosity • thermal conductivity

SUPERTRAPP features commands that allow you to:

• perform bubble point pressure calculations • perform dew point pressure calculations • perform isothermal flash calculations • obtain properties of pure components along the saturation boundary • produce tables of properties along isobars or isotherms • change units • learn (and remember) a new component not in the current database • enter data from the keyboard or from data files • save results in a file

SUPERTRAPP comes on both 5Va" and 3V2" high and low density diskettes. It can also be

used on Macintosh computers which have a PC emulator program.

61
14. NIST Mixture Property Database

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

The NIST Mixture Property Database (also called DDMIX) is a database which calculates

various thermodynamic and transport properties of mixtures of fluids selected from any of 17

possible pure components. The emphasis of the database is on density prediction (especially

for C02-rich mixtures), but it will provide accurate results for other properties and mixtures.

All phase equilibrium calculations are performed with the Peng-Robinson equation of state,

and coexisting phase properties are calculated with the NIST extended corresponding states

model (DDMIX). Mixtures formed from any of 17 pure components (including

hydrocarbons, nitrogen, oxygen, argon, carbon monoxide, carbon dioxide, and hydrogen

sulfide) are handled by the database.

DDMIX predicts the following outputs for any specified mixture:

• bubble point pressure • dew point pressure • saturation properties • tables of density, enthalpy, entropy, and heat capacity as functions of T or P

• isothermal flash calculation yielding density, enthalpy, entropy, heat capacity,

viscosity, and thermal conductivity of feed and vapor

This database is available on 5^4" and 3^2" diskettes. It can also be used on Macintosh

computers which have a PC emulator program.

To order JPCRD issues, reprints, or monographs:

Call (202) 872-4405

62
10. NIST Thermophysical Properties of Water

John S. Gallagher

Thermophysics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2455

This database consists of an interactive program which calculates the thermodynamic

properties of fluid (liquid and vapor) using the formulation as approved by the

International Association for the Properties of Steam (lAPS) at its Tenth International

Conference in 1984.

The interactive FORTRAN 77 program consists of three parts. The first part contains a

package of subroutines to calculate the thermodynamic and transport properties of fluid H2O.

The other parts are main programs which call these routines to generate properties of H2O

interactively.

The main program allows the calculation and display of all

properties at a single pair of independent variables:

pressure - temperature

density - temperature

entropy - temperature

enthalpy - temperature

enthalpy - pressure

NBS/NRC

Steam

Tables

'"IP'

The second main program allows the generation of tables of

properties along isotherms, isobars, or isochores. To keep the

tabular form compact, the user may choose which properties are to be displayed.

The range approved by IAPS for this formulation includes temperatures from 0 to 1000 ^'C

and pressures up to 1500 MPa. The range over which usable results will be obtained extends

to 2500 K and to 3000 MPa. This database is available in a PC diskette version. It can also

be used on Macintosh computers which have a PC emulator program.

The printed version of this database, which includes a description of the data selection and

evaluation procedures, is found in NBS/NRC Steam Tables — L. Haar, J.S. Gallagher, and

G.S. Kell, Taylor and Francis, Bristol, PA.

LtSTER IIAAR JOHN S. GAIXACHER

GEORGE S. KEU.

63
41. NIST Heat Capacities of Liquids

E.S. Domalski

Chemical Thermodynamics Data Center

1^ National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2529

This database, developed at the Prague Institute of Chemical Technology, provides rapid and

convenient access to critically assessed data on heat capacities of liquid hydrocarbons. The

database provides:

• parameters of a correlating equation accompanied by the temperature interval to which

the parameters relate and by the overall percent error of the data • tables of heat capacities in a specified temperature interval • enthalpy and entropy difference between two specified temperatures

The selected data are displayed on the screen and can optionally be directed to an output

device or disk file.

The database may be searched by: • chemical class v • molecular formula • Chemical Abstracts Service Registry Number

• serial number

The hydrocarbon compounds are subdivided into: • saturated aliphatic hydrocarbons • saturated cyclic hydrocarbons • unsaturated aliphatic hydrocarbons • aromatic and unsaturated cyclic hydrocarbons

This database is available on 5^4" and 3 '72" disks. It can be used on Macintosh computers

which have PC emulator software.

64
THERMOPHYSICAL PROPERTIES OF FLUIDS

PUBLICATIONS

Evaluation of Solubility Data of the System CO2-H2O from 273 K

to the Critical Point of Water — Rosa Crovetto. Journal of Physical and

Chemical Reference Data 20, 590 (1991).

Measurements on the solubility of carbon dioxide in water in the range of 273-647 K are reviewed and evaluated. Recommended values of the solubility are presented in the form of

Henry's constants as a function of temperature and density.

Available from the American Chemical Society, JPCRD Reprint 416, $5.00

Thermophysical Properties of Ethane — Daniel G. Friend, Hepburn Ingham,

and James F. Ely. Journal of Physical and Chemical Reference Data 20, 275 (1991).

Data on the thermodynamic and transport properties of ethane have been reevaluated and

correlated using a new set of functions. A new equation of state is presented, which is

accurate in the range of 90-625 K at pressures up to 70 MPa. Tables of recommended

thermophysical properties are also provided.

Available from the American Chemical Society, JPCRD Reprint 410, $18.00

Sixteen Thousand Evaluated Experimental Thermodynamic

Property Data for Water and Steam — h. Sato, k. Watanabe, j.m.h. Leveit

Sengers, J.S. Gallagher, P.G. Hill, J. Straub, and W. Wagner. Journal of Physical and

Chemical Reference Data 20, 1023 (1991).

As part of the activities of the International Association for the Properties of Water and

Steam, all reliable sources of experimental data on the thermodynamic properties of ordinary

(light) water and steam have been collected and converted to common temperature, pressure,

volume, mass, and heat scales. Properties include the volume, enthalpy, heat capacities,

sound velocity, internal energy, and Joule-Thomson and related coefficients.

Available from the American Chemical Society, JPCRD Reprint 424, $12.00

65
NIST SPECIAL DATABASES

1. NIST Binary Images of Printed Digits,

Alphas, and Text (HWDB)

Charles Wilson

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

The NIST handprinted character database consists of 2,100 pages of bilevel, black-and-white

image data of handprinted numerals and text with a total character count of over 1,000,000

characters. This database totals approximately 3 gigabytes of image data with 273,000

numerals and 707,700 alphabetic characters. With the sample taken from the Bureau of

Census field staff and also geographically sampled, the database has the following features:

• over 1,000,000

character images • 300 pixel/inch

resolution • images of full pages of

data • images of numbers

with 2, 3, 4, 5, and 6

digits • images of full

alphabets • images of

unconstrained text

The NIST Special Database

Series on CD-ROM is

creating wide interest.

Suitable for both character recognition system research, development, and evaluation, the

data set can be used for: • field isolation: locating the text on the page • character segmentation: separating the text into characters • character recognition: identifying specific characters

The database is also a valuable tool for measurement of system performance and system

comparison.

The system requirements are a CD-ROM drive with software to read ISO 9660 format.

66
2. NIST Structured Forms Reference Set

of Binary Images (SFRS)

Charles Wilson

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

The NIST structured forms database consists of 5,590 pages of binary, black-and-white

images of synthesized documents. The documents in this database are 12 different tax forms

from the IRS 1040 Package X for the year 1988. These include Forms 1040, 2106, 2441,

4562, and 6251 together with Schedules A, B, C, D, E, F, and SE. Eight of these forms

contain two pages or form faces; therefore, there are 20 different form faces represented in

the database. The document images in this database appear to be real forms prepared by

individuals, but the images have been automatically derived and synthesized using a

computer. There are 900 simulated tax submissions represented in the database averaging 6,2

form faces per submission. This significant new database totals approximately 5.9 gigabytes

of uncompressed image data including image format documentation £uid example software.

The database has the following features:

• 900 simulated tax submissions • 5,590 images of completed structured form faces • 300 pixel/inch resolution • 5,590 text files containing entry field answers • 20 tables of entry field types and contexts • image format documentation and example software

This database is a valuable tool for measurement of system performance and system

comparison on complex forms.

The system requirements are a CD-ROM drive with software to read ISO-9660 format.

Questions on the SRD Program?

(301) 975-2208

67
3. NIST Binary Images of Handwritten

Segmented Characters (HWSC)

Charles Wilson

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

The NIST database of handwritten segmented characters contains 313,389 isolated character

images segmented from the 2,100 full-page images distributed with NIST Special Database 1. The database includes the 2,100 pages of binary, black-and-white, images of handprinted

numerals and text. This significant new database contains 223,125 digits, 44,951 upper-case,

and 45,313 lower-case character images. Each character image has been centered in a

separate 128-by-128 pixel region and has been assigned a classification which has been

manually corrected so that the error rate of the segmentation and assigned classification is

less than 0.1%. The uncompressed database totals approximately 2.75 gigabytes of image

data and includes image format documentation and example software.

NIST Special Database 3 has the following features: • 313,389 isolated character images including classifications • 223,125 digits, 44,951 upper-case, and 45,313 lower-case character images • 2,100 full-page images • 12 pixel per millimeter resolution • image format documentation and example software

Suitable for automated hand-print recognition research, the database can be used for: • algorithm development • system training and testing

The database is a valuable tool for training recognition systems on a large statistical sample

of handprinted characters. The system requirements are a 514" CD-ROM drive with software

to read ISO-9660 format.

(301) 975-2208

68
4. NIST 8-Bit Gray Scale Images of

Fingerprint Image Groups

Craig Watson

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-4402

The NIST database of fingerprint images contains 2000 8-bit gray scale fingerprint image

pairs. Each image is 512-by-512 pixels with 32 rows of white space at the bottom and

classified using one of the five following classes: A =Arch, L=Left Loop, R=Right Loop,

T=Tented Arch, W=Whirl. The database is evenly distributed over each of the five

classifications with 400 fingerprint pairs from each class. The images are compressed using a

modified JPEG lossless compression algorithm and require approximately 636 megabytes of

storage compressed and 1.1 gigabytes uncompressed (1.6:1 compression ratio). The database

also includes format documentation and example software.

NIST special Database 4 has the following features:

• 2000 8-bit gray scale fingerprint image pairs including classifications • 400 fingerprint pairs from each of the five classifications Arch, Left and Right Loops,

Tented Arch, Whiri • each of the fingerprint pairs are two completely different rollings of the same

fingerprint • 19.6850 pixels per millimeter resolution • image format documentation and example software

Suitable for automated fingerprint classification research, the database can be used for:

• algorithm development • system training and testing

The database is a valuable tool for evaluating fingerprint systems on a statistical sample of

fingerprints which is evenly distributed over the five major classifications. The system

requirements are a 5 U " CD-ROM drive with software to read ISO-9660 format.

69
5. IVTANTHERMO-PC (Version 1.0)

Malcolm W. Chase

Standard Reference Data Program

National Institute of

^ Standards and Technology

^ Gaithersburg, MD 20899

^ (301) 975-2200

IVTANTHERMO is a computerized system providing information on the thermodynamic

properties of about 2,300 substances (containing 85 elements and the electron) in the standard

state over a wide range of temperature. It was developed by scientists at the Institute of High

Temperatures in Moscow. The software permits the calculation of thermodynamic parameters

of chemical reactions and the composition of chemical systems. All recommended values are

cited with a reliability assessment.

This database is capable of thermodynamic analysis of:

• new high-temperature processes, including combustion processes • the optimization of chemical proceisses, including combustion processes • stability of materials at high temperatures and in various media • chemical processes occurring in power-generating facilities, including nuclear plants • the optimization of raw materials; use and waste management • the emissions of incinerators and industrial exhaust gases into the atmosphere

The database contains the following information on each substance:

• substance name and chemical formula • accuracy of thermodynamic properties • isobaric heat capacity; entropy; change of enthalpy; Gibbs energy function • equation(s) fitting tabulated values of Gibbs energy function • enthalpy of formation; equilibrium constant

The database is available on and 3y2" diskettes. It can also be used on Macintosh

computers which have PC emulator software.

70
6. NIST Structured Forms Reference

Set of Binary Images II (SFRS2)

Darrin Dimmick

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-4147

The second NIST Database of structured forms contains full page images of simulated tax

forms completed using handprinting. The structured forms used in this database are 12

different forms from the 1988, IRS 1040 Package X. These include Forms 1040, 2106,

2441, 4562, and 6251 together with Schedules A, B, C, D, E, F, and SE. Eight of these

forms contain two pages or form faces making a total of 20 form faces represented in the

database.

Each image is stored in bi-level black-and-white raster format. The images in this database

appear to be real forms prepared by individuals, but the images have been automatically

derived and synthesized using a computer and contain no "real" tax data. The entry field

values on the forms have been automatically generated by a computer in order to make the

data available without the danger of distributing privileged tax information.

In addition to the images, the database includes answer files, one for each image. Each

answer file contains an ASCII represenatation of the data found in the entry fields on the

corresponding image. Image format documentation and example software are also provided.

SFRS2 has the following features: • full-page images of completed structured form faces • answer files • 12 pixel per millimeter resolution • 20 tables of entry field types and context • image format documentation and example software

Suitable for both document processing and automated data capture research, development and

evaluation, the database can be used for: • forms identification • field isolation: locating entry fields on the form • character segmentation: separating entry field values into characters • character recognition: identifying specific handprinted characters.

The database is a valuable tool for measurement of system performance and system

comparison on complex forms. The system requirements are a 5 " CD-ROM drive with

software to read ISO-9660 format.

71
7. NIST Test Data 1: Binary Images of Handprinted

Segmented Characters (TSTl)

Jon Geist

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-2066

The NIST database contains almost 83,000 binary, black-and-white images of handprinted

numerals and letters segmented from 500 forms of the same type used for NIST Special

Database 3 — NIST Binary Images of Handwritten Segmented Characters. However, the

forms were filled out by a very different writer population than the Bureau of Census field

workers who filled out the 2,100 forms used for that database. NIST Test Data 1 is the

database that was used for testing in the First Census OCR Systems Conference in May,

1992.

NIST Test Data 1 has the following features:

5V4 " CD-ROM

• approximately 83,000 isolated character images without classifications • approximately 59,000 digits and 24,000 upper-case and lower-case images • 12 pixel per millimeter resolution

5^A "floppy disk • keyed classifications for all character images on CD-ROM

• keyed index to 500 writers

This database is suitable for use in testing OCR systems against the results obtained by over

40 systems in the First Census OCR Systems Conference, and for use as a database for

training OCR systems. The system requirements are a 5

14 " CD-ROM drive with software to

read ISO-9660 format and a 5 U " floppy drive with the software to read high-density MSDOS format.

Comments on our databases?

Call us and give your inputs

72
8. NIST Machine-Print Database of Gray Scale

and Binary Images (MPDB)

Allen Wilkinson

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-3383

The NIST machine-printed database contains gray scale and binary images of machine

printed pages. There are 360 digitized pages on three CD-ROM discs. There are a total of

3,063,168 characters in the set which is an average of 8509 characters per page. A reference

file is included for each page. These reference files are the ASCII text pages that were used

to generate the original hardcopy that was digitized. This database is being distributed for use

in the development and testing of Optical Character Recognition (OCR) systems on a

common set of images. This allow vendors to report results with respect to this common

image set. The database has the following features:

• 3 font styles; Bold, Italics, and Normal

• 6 font types; Courier, Helvetica, New Century Schoolbook, Optima, Palatino, and

Times Roman

• 10 point sizes; 4, 5, 6, 7, 8, 10, 11, 12, 15, 17, and 20 • randomly generated order and sequential ordered pages • 360 unique pages each having a gray scale and binary representation • 12 pixels/mm resolution • 360 text files containing page reference answers • image format documentation and example software

Suitable for automated machine print research, development, and evaluation, the data set can

be used for:

• algorithm development • system training and testing • character segmentation: separating full page image into characters • character recognition: identifying specific machine-printed characters

The database is a valuable tool for measurement and comparison of system performance on

machine-print pages.

The system requirements are a CD-ROM drive with software to read ISO-9660 format.

73

TABLE OF CONTENTS

ACKNOWLEDGMENTS iii

ABSTRACT AND KEY WORDS iv

PREFACE V

INTRODUCTION 1

ORDERING INFORMATION 4

STANDARD REFERENCE DATABASES 5

DATABASES AND PUBLICATIONS

Analytical Chemistry 9

Atomic Physics 21

Biotechnology 29

Chemical Kinetics 31

Materials Properties 37

Molecular Structure and Spectroscopy 43

Thermodynamics and Thermochemistry 47

Thermophysical Properties of Fluids 58

NIST Special Databases 66

NIST Special Software 74

ORDER FORM AND PRICE LIST 75

vii
20. NIST X-Ray Photoelectron Spectroscopy Version 2.0 690.00

21. NIST/CARB Biological Macromolecule Crystallization Version 2.0 390.00

22. NIST Tribomaterials I (ACTIS)^ 350.00

23. NIST Thermodynamic Properties of Refrigerants and Refrigerant Mixtures Version 3.0 390.00

24. NIST Atomic Transition Probabilities 215.00

25. NIST Structures and Properties 240.00

26. NIST Vibrational and Electronic Energy Levels of Small Polyatomic Transient Molecules 390.00

27. NIST Molten Salts Version 2.0 240.00

30. NIST Structural Ceramics Version 2.0 590.00

31. NIST Phase Diagrams for Ceramists'* 550.00

35. NIST/EPA Gas Phase Infrared 415.00

36. NIST/NIH Desktop Spectrum Analyzer Program and X-Ray Database 790.00

38. NIST Spectroscopic Properties of Atoms and Atomic Ions 190.00

39. NIST Wavenumber Calibration Tables 165.00

40. NDRL/NIST Solution Kinetics 190.00

41. NIST Heat Capacities of Liquids 240.00

43. NIST JANAF Shomate Coefficient 240.00

NIST SPECIAL DATABASES

1. NIST Binary Images of Printed Digits, Alphas, and Text $ 895.00

2. NIST Structured Forms Reference Set of Binary Images 250.00

3. NIST Binary Images of Handwritten Segmented Characters 895.00

4. NIST 8-Bit Gray Scale Images of Fingerprint Image Groups 250.00

5. IVTANTHERMO 950.00

6. NIST Structured Forms Reference Set of Binary Images II 250.00

7. NIST Test Data 1: Binary Images of Handprinted Segmented Characters (TSTl) 1,000.00

8. NIST Machine-Print Database of Gray Scale and Binary Images (MPDB) 1,895.00

NIST SPECIAL SOFTWARE

1. NIST Scoring Package Release 1.0 $ 1,150.00

^Available from the JCPDS-Intemational Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081.

Phone: (215) 328-9400

^AvaUable from NACE, P.O. Box 218340, Houston, TX 77218. Phone: (713) 492-0535

^AvaUable from ACTIS Inc., 118 HighgateRd., Wilmington, DE 19808. Phone: (302) 998-8240

^Available from the American Ceramic Society, 735 Ceramics Place, Westerville, OH 43214.

Phone: (614) 890-4700

76
Place Orders By:

PHONE MAIL FAX

Send orders to:

Standard Reference Data

National Institute of Standards and Technology

221/A320

Gaithersburg, MD 20899

(301) 975-2208

879-2208 (FTS)

(301) 926-0416 (FAX)

Visa and MasterCard

accepted MasterCard

For Journal of Physical and Chemical Reference Data issues, reprints, and

monographs, contact:

American Chemical Society

1155 16th ST., N.W.

Washington, D.C. 20036

(202) 872-4405

77
SRD DATABASES AVAILABLE ON

THE STN NETWORK

• NIST JANAF

• NIST MIPROPS

• NIST THERMO

• DIPPR Data Compilation of Pure Compound Properties

• NIST CERAM (Available MTD Network)

STN USA STN Australia

STN International

2540 Olentangy River Rd.

P.O. Box 3012

Columbus, OH 43210

Telephone: (614) 447-3600

Telex: 6 842 086 CHMAB

Telefax: (614) 447-3713

CSIRO Information Resources Unit

314 Albert St, E. Melbourne

Victoria, 3002

Australia

Telephone: (03) 418 7253

Telex: AA 30236

STN Europe

STN International

do FTL Karlsruhe

P.O. Box 2465

D-7500 Karlsruhe 1

Federal Republic of Germany

Telephone: (+49) 7247/808-555

Telex: 17724710+

Telefax: (+49) 7247/808-666

STN Japan

STN International

c/o JICST

5-2, Nagatacho 2-chome

Chiyoda-ku, Tokyo 100

Japan

Telephone: (+81) 03-581-6411

Telex: 02223604 JICST J

Telefax: (+81) 3-581-6446

78
NEW STANDARD REFERENCE MATERIALS CATALOG

The National Institute of Standards and Technology has the function to develop, produce, and distribute

Standard Reference Materials (SRMs) that provide a basis for comparison of measurements on materials, and

that aid in the control of production processes.

The NEW Standard Reference Materials catalog from NIST lists some 1 100 SRMs in 70 major categories.

SRMs are well-characterized materials produced to improve measurement science. SRMs serve major segments

of industry, including those specializing in water analysis, ferrous and non-ferrous materials, mining, glass,

rubber, plastics, primary chemicals, gases, organics, electronics, automotive and computer instrumentations.

To obtain a FREE NIST Standard Reference Materials Catalog call the SRM sales office (301) 975-6776, or

write to the address below.

Standard Reference Materials Program

National Institute of Standards and Technology

Building 202, Room 204

Gaithersburg, MD 20899

NEW CALIBRATIONS USERS GUIDE

The National Institute of Standards and Technology (NIST) Calibration Services Users Guide provides detailed

descriptions of currently available NIST calibration services, measurement assurance programs, and special-test

services. The following measurement areas are covered: (1) dimensional; (2) mechanical, including flow,

acoustic and ultrasonic; (3) thermodynamic; (4) optical radiation; (5) ionizing radiation; and (6) electromagnetic,

including dc, ac, rf, and microwave. A separate Fee Schedule is issued annually, providing current prices for

the services offered, updates on points-of-contact, and information on measurement seminars.

The physical measurement services of the National Institute of Standards and Technology (NIST) are designed

to help the makers and users of precision instruments achieve the highest possible levels of measurement quality

and productivity. The hundreds of individual services you will find listed and described in this Users Guide

constitute the highest order calibration services available in the United States. They directly link a customer's

precision equipment or transfer standards to national measurement standards. These services are offered to public and private organizations and individuals alike.

This Users Guide is designed to make the task of selecting and ordering an appropriate calibration service as quick and easy as possible. Nevertheless, questions will arise. When they do, we urge you to call or write for

immediate clarification. Address general questions and lengthy inquiries to:

Calibration Program

National Institute of Standards and Technology

Building 411, Room A104

Gaithersburg, MD 20899-0001

Telephone: (301) 975-2002

Telefax: (301) 975-2128

79
IiI
1 \jLiJ JL Technical Publications

Periodical

Journal of Research of the National Institute of Standards and Technology—Reports NIST research

and development in those disciplines of the physical and engineering sciences in which the Institute is active. These include physics, chemistry, engineering, mathematics, and computer sciences. Papers cover

a broad range of subjects, with major emphasis on measurement methodology and the basic technology

underlying standardization. Also included from time to time are survey articles on topics closely related

to the Institute's technical and scientific programs. Issued six times a year.

Nonperiodicals

Monographs—Major contributions to the technical literature on various subjects related to the Institute's

scientific and technical activities.

Handbooks—Recommended codes of engineering and industrial practice (including safety codes)

developed in cooperation with industries, professional organizations, and regulatory bodies.

Special Publications—Include proceedings of conferences sponsored by NIST, NIST annual reports and

other special publications appropriate to tnis grouping such as wall charts, pocket cards, and

bibliographies.

Applied Mathematics Series—Mathematical tables, manuals and studies of special interest to physicists,

engineers, chemists, biologists, mathematicians, computer programmers, and others engaged in scientific

and technical work.

National Standard Reference Data Series—Provides quantitative data on the physical and chemical

properties of materials, compiled from the world's literature and critically evaluated. Developed under a worldwide program coordinated by NIST under the authority of the National Standard Data Act (Public

Law 90-396). NOTE: The Journal of Physical and Chemical Reference Data (JPCRD) is published

bimonthly for NIST by the American Chemical Society (ACS) and the American Institute of Physics

(AIP). Subscriptions, reprints, and supplements are available from ACS, 1155 Sixteenth St., NW.,

Washington, DC 20056.

Building Science Series—Disseminates technical information developed at the Institute on building

materials, components, systems, and whole structures. The series presents research results, test methods,

and performance criteria related to the structural and environmental funchons and the durability and

safety characteristics of building elements and systems.

Technical Notes—Studies or reports which are complete in themselves but restrictive in their treatment

of a subject. Analogous to monographs but not so comprehensive in scope or definitive in treatment of

the subject area. Often serve as a vehicle for final reports of work performed at NIST under the

sponsorship of other government agencies.

Voluntary Product Standards—Developed under procedures published by the Department of

Commerce in Part 10, Title 15, of the Code of Federal Regulations. The standards establish nationally

recognized requirements for products, and provide all concerned interests with a basis for common

understanding of the characteristics of the products. NIST administers this program as a supplement to the activities of the private sector standardizing organizations.

Consumer Information Series—Practical information, based on NIST research and experience, covering

areas of interest to the consumer. Easily understandable language and illustrations provide useful

background knowledge for shopping in today's technological marketplace.

Order the above NIST Publications from: Superintendent of Documents, Government Printing Office,

mshington, DC 20402.

Order the following MST Publications-FIPS and NISTIRs-from the National Technical Information Service,

Springfield, VA 22161.

Federal Information Processing Standards Publications (FIPS PUB)—Publications in this series

collectively constitute the Federal Information Processing Standards Register. The Register serves as the

official source of information in the Federal government regarding standards issued by NIST pursuant to the Federal Property and Administrative Services Act of 1949 as amended. Public LAW 89-306 (79 Stat. 1127), and as implemented by Executive Order 11717 (38 FR 12315, dated May 11, 1973) and Part 6 of

Title 15 CFR (Code of Federal Regulations).

NITS Interagency Reports (NISTIR)—A special series of interim or final reports on work performed by

NIST for outside sponsors (both Government and non-government). In general, initial distribution is handled by the sponsor; public distribution is by the Nahonal Technical Information Service, Springfield,

VA 22161, in paper copy or microfiche form.
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