1 994 EDITION SP782

NIST STANDARD REFERENCE

DATAPRODUCTS CATALOG 1994

U.S. DEPARTMENT OF COMMERCE

TECHNOLOGY ADMINISTRATION

NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY

NIST SPECIAL PUBLICATION 782, 1994 EDITION

NIST STANDARD REFERENCE

DATA PRODUCTS CATALOG 1994

Malcolm W. Chase and Joan C. Sauerwein, Editors

STANDARD REFERENCE DATA

NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY

Gaithersburg, MD 20899

January 1994

Supersedes NIST Special Publication 782, 1993 Edition

U.S. DEPARTMENT OF COMMERCE

Ronald H. Brown, Secretary

TECHNOLOGY ADMINISTRATION

Mary Lowe Good, Under Secretary for Technology

NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY

Arati Prabhakar, Director
National Institute of Standards

and Technology

Special Publication 782,

1994 Edition

Natl. Inst. Stand. Technol.

Spec. Publ. 782, 1994 Ed.

109 pages (Jan. 1994)

CODEN: NSPUE2

U.S. Government Printing Office

Washington: 1994

For sale by the Superintendent of

Documents

U.S. Government Printing Office

Washington, DC 20402
The editors would like to acknowledge Acknowledgments

Cheryl E. Williams: desktop publishing and design

Jeanne R. Bride: proofreading

H. M. Heifer: photography

Marilyn Ugiansky: design consultation

Warren Overman: printing coordination

Ernie Kunz: cover design.

in
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 problemsolving, 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 ten 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
rhe 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.

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 fifth 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 ofour

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.

The SRD Program has provided valuable evaluated data to industry for

over thirty years.

v
intents

IDUCTS

i it', s

I

intents

ODUCTS

tents

ODUCTS

ntents

DUCTS

ACKNOWLEDGMENTS iii ABSTRACT AND KEY WORDS iv

PREFACE v

INTRODUCTION 1 ORDERING INFORMATION 3

STANDARD REFERENCE DATABASES

AND PUBLICATIONS

Analytical Chemistry 5

NIST/EPA/NIH Mass Spectral 7

NIST/EPA/NIH Mass Spectral PC Version 8

NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database 10

NIST Surface Structure 12

NIST Crystal Data 14

NIST/Sandia/ICDD Electron Diffraction 15

NIST X-Ray Photoelectron Spectroscopy 16

NIST/EPA Gas-Phase Infrared . . 17

SRD Major Analytical Chemistry Publications 18

Atomic and Molecular Physics 19

NIST Spectroscopic Properties of Atoms

and Atomic Ions 20

NIST Wavenumber Calibration Tables 21

NIST Electron and Positron Stopping

Powers of Materials 22

NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections 23

NIST Atomic Transition Probabilities

Data Files (Scandium through Nickel) 24

NIST Spectroscopic Properties of Diatomic

Molecules 25

NIST Vibrational and Electronic Energy Levels

of Small Polyatomic Transient Molecules 26

SRD Major Atomic and Molecular Physics Publications 27

Biotechnology 33

NIST/NASA/CARB Biological Macromolecule

Crystallization 34

Lipid Thermotropic Phase Transitions 35

Chemical Kinetics 37

NIST Chemical Kinetics 38

NDRL/NIST Solution Kinetics 40

SRD Major Chemical Kinetics Publications 41

VI
Materials Properties 45

NIST Structural Ceramics 46

NACE/NIST Corrosion Performance Databases 47

NIST Tribomaterials I (ACTIS) 48

NIST Ceramic Tribomaterials 48

Phase Diagrams for Ceramists 49

SRD Major Materials Properties Publications 50

Process Engineering 53

GRI/NIST Orifice Meter Discharge Coefficient 54

Thermodynamics and Thermochemistry 55

NIST Chemical Thermodynamics 56

NIST JANAF Thermochemical Tables 57

DIPPR® Data Compilation of Pure Compound

Properties 58

DIPPR* Data Compilation Access Program II —

Student DIPPR* 58

NIST Positive Ion Energetics

with Structures and Properties Software 59

NIST Negative Ion Energetics 60

NIST Structures and Properties Database and

Estimation Program 61

NIST Estimation of the Thermodynamic Properties

for Organic Compounds at 298.15 K 62

NIST Critical Stability Constants of Metal Complexes 63

NIST Molten Salts 64

NIST JANAF Thermochemical Tables —

Shomate Coefficients 65

NIST JANAF Thermochemical Tables —

NASA-Lewis Coefficients 66

NIST/DIPPR* Properties of Aqueous Solutions 67

SRD Major Thermodynamics and Thermochemistry

Publications 68

Thermophysical Properties of Fluids 73

NIST Thermophysical Properties of Pure Fluids 74

NIST Thermodynamic Properties of Refrigerants and

Refrigerant Mixtures 75

NIST Thermophysical Properties of Hydrocarbon Mixtures 76

NIST Mixture Property 77

NIST Thermophysical Properties of Water 78

PICT/NIST Heat Capacities of Liquid Hydrocarbons 79

SRD Major Thermophysical Properties of

Fluids Publications 80

vii

Cont(

PRODI

, ujl- r'm

'' ":l *- 3 \ W l -~

' 1 &

•

:

!

i f i M

Cont<

PRODI

* 1 A I 1

;

• \ jpj!|

4 f f

1 I

Cont<

PRODI '' k:&- M -

. m' lisi

•• : ' jiiiiiij

,

i i lit,. - nT<sl

•!' !'':' r \ik<H

'ail l^ffll

Cont<

4

1 ji-'raj

fi;ii:j

| *'!)\ PRODI

. - *• i W
iitents

ODUCTS

i)ff|n| :

;:

:

mih

ontents

ODUCTS

INDUCTS

iitents

DUCTS

NIST Special Databases 81

NIST Binary Images of Printed Digits,

Alphas, and Text 81

NIST Structured Forms Reference Set of

Binary Images 82

NIST Binary Images of Handwritten

Segmented Characters 83

NIST 8-Bit Gray Scale Images of Fingerprint

Image Groups 84

F/TANTHERMO-PC 85

NIST Structured Forms Reference Set of

Binary Images II 86

NIST Test Data 1: Binary Images of Handprinted

Segmented Characters 88

NIST Machine-Print Database of Gray Scale

and Binary Images 89

NIST 8-Bit Gray Scale Images of Mated

Fingerprint Card Pairs 90

NIST Supplemental Fingerprint Card Data 91

NIST Mated Fingerprint Card Pairs 2 92

COMAR: International Data Bank on

Reference Materials 93

NIST Special Software 95

NIST Scoring Package 95

ORDER FORM AND PRICE LIST 97

viii
P ince 1968, the NIST Standard Reference Data (SRD) Program has IntrodtlCtiOll

i_) been providing reliable, well-documented reference data to scientists

and engineers for use in technical problem-solving, research, and

development. Now, in the mid-nineties, SRD is providing a wide array

of data compilations with sophisticated software. Our tradition of

quality continues with a growing list of new and updated databases. We

are also advancing into such new areas as biotechnology and process

design with new databases in both of these categories.

Experts in the physical, chemical, and materials sciences critically

evaluate 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 electronic 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 long-term

collaborations in cooperative data programs which draw support from

both industry and other government programs.

The SRD Booth appears at many technical conferences and meetings.

1
The activities concentrate in the following disciplines:

Analytical Chemistry — mass spectral, x-ray spectral, surface

analysis, crystallographic, and electron diffraction data for chemical

identification.

Atomic and Molecular Physics — atomic energy levels and

wavelengths, transition probabilities, and collisional data used for

diagnostics and modeling. Also includes evaluated molecular data at microwave and infrared frequencies and, for transient molecules,

vibrational and electronic energy levels.

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.

Process Design — data to assist engineers with design and

implementation of large systems.

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.

The SRD database series continues to expand and improve. This edition

of the Catalog has many new databases and updates.

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 with a new Editor,

Dr. Jean W. Gallagher.

Other Publications — Journal articles and

books published with technical society and

private publishers.

If you have programmatic questions about

Standard Reference Data, please contact

Malcolm W. Chase, Chief, at (301) 975-2200

or Jean W. Gallagher at

(301) 975-2204.

If you have questions or suggestions for

improvements on the SRD Databases, please

contact Phoebe Fagan at (301) 975-2213.

ORDERING

INFORMATION

w.hen 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 (VOICE)

(301)926-0416 (FAX)

SRDATA@enh.nist.gov

(E-MAIL)

/n the field of analytical chemistry, the SRD Program provides

a set of comprehensive, easy-to-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 have been 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 new

Version 4.5 is a significant enhancement of the software.

The new NIST Surface Structure Database is the only complete

critical compilation of reliable surface crystallographic information

now available. It brings instant access to detailed text and graphical

displays of nearly 600 experimentally-determined atomic-scale

structural analyses of surfaces and interfaces.

The 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.

5
Analytical

Chemistry

SRD Analytical Chemistry Databases

Mass Spectra

NIST/EPA/NIH Mass Spectral

NIST/EPA/NIH Mass Spectral: PC Version

Infrared

NIST/EPA Gas-Phase Infrared

Surface Data

NIST X-Ray Photoelectron Spectroscopy

NIST Surface Structure

Diffraction Data

NIST/Sandia/ICDD Electron Diffraction

NIST Crystal Data

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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

6
1. NIST/EPA/NIH Mass Spectral

Sharon G. Lias

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

sgl@micf.nist.gov

rhis database contains ionization mass spectra of well over

62,000 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 on diskettes in an ASCII Version and as a CD-ROM. It is widely used in the mass spectrometers of many

commercial instrument manufacturers.

Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416
Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

1A. NIST/EPA/NIH

Mass Spectral Database

PC Version 4.5

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

rhe 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 enabling easy

searching of this important database. The new Version 4.5 consists

of electron ionization mass spectra for 62,215 compounds (with

structures for almost all compounds), various added index files for

more rapid data retrieval, and related software for searching the

database. A quickly-learned interface allows the data to be searched

by:

CAS Registry Number

incremental chemical name (including tens of thousands of

alternative names)

molecular formula

any peaks (up to 10 peaks of 4 classes with an intensity

range for each) user input spectrum (choose identity, similarity, or

extensive search options)

neutral losses

rank

Various display features are available: masses of major peaks

expand scale

autoscale

dump to laser or dot-matrix printer

spectrum scrolling

difference plots

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 and 5V4"

high density disks and CD-ROM.

8
The 20 lest Spectra and Similarity Indexes <nax = IN).

1. M Benzoic ac droxy-, l-nethylethn

id, 2-hy 4. M Benzoic acid, 2-hy 7. 73 Benzoic acid, 2-hy

droxy-, pentyl ester droxy- , 3-nethylbuty

2. 86 Benzoic acid, 2-hy 9. 79 Benzoic acid, 2-hy •. 73 Ethy lenediamne, N

droxy- droxy-, butyl ester -<p-f luorophenyl >-M. ...

3. tl Benzoic acid, 2-hy ft. 7t Benzoic acid, 2-<* 9. 72 Ethy lenediamne, H

Apoxy- , 2 -Me thy 1 prop cetyloxy )- - < mrt 1 uoropheny 1

) -N,

FIRST SCREEN: Enter tts. Examine All, P»Bn, Resize, Help or «uit

This collection consists of over 74,000 spectra of 62,215 compounds.

You may also add your spectra to your personal library.

The database has spectra of diverse compounds such as pharmaceuticals,

flavors, and fragrances, and compounds of industrial and

environmental interest.

91 Spectra Here Found.

1. Bedecana ic acid, la, 2, 3, 5a, 4,9, 18,

lAa-octahydro-3a-hydroxy-4-< hydro . . .

3. d:a-Friedooleanan-2-one

i. Pr*gn-5-en-28-one, ll-<acety loxy)-

3.14-dihydroxy-12-(2-hydraxy-3-ne ...

4. Butanoic acid, la,2.5.3a,»,9,ltJ.H

a-oc tahydrc-3a-hydroxy-4- ( hydroxy . .

FIRST SCREEN: Inter •>, Examine All. PgDn, Resize, Heir or Quit

Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

9
Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

10

36. NIST/NIH Desktop

Spectrum Analyzer Program

and X-Ray Database

Version 2.0

Robert L. Myklebust/Carol Swyt

Surface and Microanalysis Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3906/3926

myklebust@gapnet.nist.gov/swyt@micf.nist.gov

rhe NIST/NIH Desktop Spectrum Analyzer Program (DTSA)

generates, interprets and analyzes x-ray spectra from specimens

under electron bombardment. This remarkable software/database

package simulates the experimental environment and emulates

specimen properties to generate spectra reflecting the relevant

physics, chemistry, and statistics of a real world application.

lln.ihjMs fjtMM'Iftlf M.llti Vttf .iHit'lt'l s Hl\|iiill| ShOtM Ht'.nh'l

• I xpand Hut i.'

i ontiai i lion/

i Kpand t

• - 1

1

i ontroi t llpi t.

Kill. Ill' III k 1, IHM

i opy iMk i Ojpu Hill

DTSA incorporates many widely accepted x-ray data analysis procedures

developed over many years at NIST and NIH.
Incorporating many widely accepted x-ray data analysis procedures

developed over many years at the National Institute of Standards

and Technology (NIST) and the National Institutes of Health

(NIH), DTSA has many outstanding features:

New quantitative analysis by CITZAF Cliff-Lorimer

New automatic peak identification

New automatic peak region (ROI) setup

New user database for compositions

Most commercial multichannel analyzer formats

Linear and non-linear curve-fitting

KLM markers including edges, lines, escapes, satellites

Composition conversion calculator

Automatic spectrum calibration

Siegbahn peak labeling

Graphical output to printer

Spectral calculator containing many mathematical

functions

First principles spectrum simulation, with all relevant

physics and true counting statistics

Thick and thin specimen options

Ten 8192 channel displays

Accurate MDL estimates

Outputs to text files or spreadsheets

The package works on any Macintosh computer with 5 megabytes

of memory and math coprocessor.

M.illi I'. II atttif'tt'f \ iii j

i J . i | Shim' Hi'.iilri

n r.ii| i di k It,.' I <>t!i

use i «6cis i amiiij

Hit I .itiHv I nmily

i ii-.ii i -is i i smiiy

ll-ll Mil

7* canal

Nr. 11 P\t t • Si-.m-vl |

i ii-.ii in I'liiiiii'ii in Moue Mi I'iiiiiIimI in

i l»»«ll I .ltl|lll| fiiiii 1 1>|| Iii

lil'tlll II Sane i abj»l si't

i n. hi i abel iel

DTSA can perform a complete spectrum analysis at your desk.

Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

1 1
Analytical

Chemistry

Databases

42. NIST Surface Structure

Database

Philip R. Watson

Department of Chemistry

Oregon State University

Corvallis, OR 97331-4003

(503) 737-2081

watsonp@ccmail.orst.edu

he NIST Surface Structure Database is a powerful tool to assess and compare detailed atomic-scale structures of surfaces and

interfaces obtained from experiments. Nearly 600 structure analyses

are included, covering a wide variety of materials of scientific and

technological importance. Extensive search facilities enable the user

to locate desired structures rapidly.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

The powerful graphics of SSD

structures of surfaces.

detailed assessment of atomic scale

12
Data:

Search By:

597 structure analyses of over 300 different structures

verbal structure description

atomic coordinates

bond lengths and bond angles

2-dimensional unit cells

experimental preparation

experimental technique(s)

theoretical analysis method(s)

data through 1991

chemical element(s) in substrate or adsorbate

crystallographic face of substrate

substrate lattice

surface superlattice

substrate or overlayer space-group symmetry

experimental technique

author(s)

journal

year of publication

The data output includes printout of any numerical and textual

data and on-screen 3-D visualization of surface structures. The

software enables interactive evaluation of structural relationships.

The database is available in 3V5" and 5V4" disks.

The data output includes printout of any numerical and textual data

and on-screen 3-D visualization.

Analytical

Chemistry

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

13
Analytical

Chemistry

Databases

3. NIST Crystal Data

A*'"'",

Alan D. Mighell

Crystal Data and Electron

Diffraction Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6255

mighela@tiber.nist.gov

A T 1ST Crystal Data contains chemical, physical, and

1 V crystallographic information useful to characterize more than

182,500 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 range of solid state materials 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, Newtown Square

Corporate Campus, 12 Campus Blvd., Newtown Square,

PA 19073-3273. Phone (215) 325-9810.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

14
15. NIST/Sandia/ICDD

Electron Diffraction Database

Alan D. Mighell

Crystal Data and Electron Diffraction Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6255

mighela@tiber.nist.gov

Analytical

Chemistry

Databases

7~^\ esigned for phase characterization obtained by electron

JS diffraction methods, this 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 81,534) 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 dspacing/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, Newtown Square

Corporate Campus, 12 Campus Blvd., Newtown Square,

PA 19073-3273. Phone: (215) 325-9810.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

15
Analytical

Chemistry

Databases

20. NIST X-Ray Photoelectron

Spectroscopy Database

Version 1.0

Cedric Powell

Surface Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2534

cpowell@enh.nist.gov

\7" PS gives easy access to photoelectron and Auger spectral data.

xx. Resulting from a critical evaluation of the published literature

through 1985, the database contains over 13,000 line positions,

chemical shifts, and splittings. A highly interactive program allows

the user to search by element, line type, line energy, and many

other variables. Users can easily identify unknown measured lines by

matching to all previous measurements.

Each record on the database contains: element and chemical

compound, including names and formula; line type (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; and reference

citation.

The database is available on both y/2" and 5

lA" disks. It may also be

used on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

16
35. NIST/EPA Gas-Phase

Infrared Database

Analytical

Chemistry

Databases

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

Containing FT-IR absorption spectra for over 5,200 compounds,

this significant database 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 modern 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 3

1/2

M and 5V4" disks. A flat file of the

infrared data in JCAMP format is also available.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

17
Analytical

Chemistry

Publications

Crystal Data

Determinative Tables,

Third Edition, 6 vols.

International Centre for

Diffraction Data, Newtown

Square, PA.

Elemental and

Interplanar Spacing

Index

International Centre for

Diffraction Data, Newtown

Square, PA.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

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,

Newtown Square, PA

(215) 325-9810,

$370.00 (set price, individual

volumes available).

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

modern analytical electron

microscopes.

Available from the International

Centre for Diffraction Data,

Newtown Square, PA.

(215) 325-9810,

$250.00 (set price).

18
rhe 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. The SRD Program has also

produced several important compilations of molecular data.

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. Also, SRD

proudly announces the release of the NIST Spectroscopic Properties

of Diatomic Molecules Database.

SRD Atomic and Molecular Physics 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 Attenuation Coefficients and

Cross Sections

NIST Atomic Transition Probabilities Data Files (Scandium

through Nickel)

NIST Spectroscopic Properties of Diatomic Molecules

NIST Vibrational and Electronic Energy Levels of Small

Polyatomic Transient Molecules

SRD Major Publications in Atomic and Molecular

Physics

1986 CODATA Recommended Values of the Fundamental

Physical Constants

Atomic Transition Probabilities Publications

Atomic Energy Levels Publications

Tables of Spectra of Hydrogen, Carbon, Nitrogen and Oxygen

Atoms and Ions

19
Atomic and

Molecular

Physics

Databases

38. NIST Spectroscopic Properties of Atoms and

Atomic Ions Database

Jean W. Gallagher

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

jwg@enh.nist.gov

Providing easy access to prominent emission wavelengths for all neutral atoms and their first four stages of ionization, the data

in this interactive database 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 neutrals 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.

This database is available on both 3V2" and 5Va" disks. It may also be

used on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

20
39. NIST Wavenumber Calibration Tables

Database

Jean W. Gallagher

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

jwg@enh.nist.gov

Atomic and

Molecular

Physics

Databases

rhe 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-squaresfitting 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 (N2 0), which cover portions of the

infrared spectrum ranging from 488 to 3120 cm'1

. Some gaps in the

coverage afforded by OCS and N2 0 are partially covered by NO,

CO, and CS2. An additional region from 4000 to 4400 cm"1 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 on 3V£" and 5V*" disks. They may also be

used on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

21
Atomic and

Molecular

Physics

Databases

7. NIST Electron and Positron Stopping Powers

of Materials Database

Stephen M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

seltzer@enh.nist.gov

77 PSTAR provides rapid calculations of stopping powers

X-/ (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.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

22
8. NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections Database

Stephen M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

seltzer@enh.nist.gov

Atomic and

Molecular

Physics

Databases

rhis 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. The user may request data to be

tabulated at the fixed energies stored in the database and 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.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

23
Atomic and

Molecular

Physics

Databases

Jeffrey Fuhr

24. NIST Atomic Transition Probabilities

Data Files (Scandium through Nickel)

Atomic Transition Probabilities Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3204

fuhr@tiber.nist.gov

rhis 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 data files are available on 3Vi" and 5V4" disks. It may also be

used on Macintosh computers which have a PC emulator program.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

24
48. NIST Spectroscopic

Properties of Diatomic

Molecules Database

Jean W. Gallagher

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

jwg@enh.nist.gov

Atomic and

Molecular

Physics

Databases

ased on the classic volume Constants of Diatomic Molecules by

K. Huber and G. Herzberg (Van Nostrand Reinhold Co.,

Publishers), this database provides spectroscopic parameters for

approximately 700 diatomic molecules and ions, including complete

footnotes discussing measurement techniques and evaluation

procedures. References to original sources and an updated

bibliography of related publications through 1994 are included.

The database may be searched by:

molecule

initial state

final state band system names

wavelength/energy

This database is available on y/i" and 5

lA" disks.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

25
Atomic and

Molecular

Physics

Databases

26. NIST Vibrational and

Electronic Energy Levels

of Small Polyatomic

Transient Molecules Database

Version 3.0

Marilyn E. Jacox

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2547

jacoxm@tiber.nist.gov

rhis 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 3.0 represents a 15% increase in data; 1,569 molecules are now included. In addition, data for the fully deuterium-substituted

counterparts of these molecules are included, where available.

The database can be searched by:

molecule

wavenumber

wavelength range in which an electronic transition appears

j Searches may be restricted to: molecules containing a specified chemical element

the ground or excited state 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 3.0.

All literature references from the published tables are included in the

database. This database is available on both y/i" and 5V4" disks, It may also be used on Macintosh computers with PC emulator

For information software.

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

26
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 leastsquares 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, $10.00

Atomic and

Molecular

Physics

Publications

Atomic Energy Levels

of the Iron-Period

Elements: Potassium

through Nickel

J. Sugar and C. Corliss.

Journal of Physical and tS^&SS!***

Chemical Reference Data 14,

Supplement 2 (1985).

Atomic Energy Levels of the

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.

Available from the American

Chemical Society

U.S. and Canada $100.00

Abroad $116.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

27
Atomic and

Molecular

Physics

Publications

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

Atomic Transition Probabilities Scandium through Manganese

(16 Am»<ic*fi CSemlctl $QC l»ly

is tUtionaJ Surau at Sunusrtu

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

classification, wavelengths of the

transitions, the upper and 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 $130.00 each

Abroad $156.00 each

Atomic Transition Probabilities

Iron Ihrough Nickel

28
Atomic Weights of the

Elements 1989

J.R. de Laeter and

K.G. Heumann.

Journal of Physical and

Chemical Reference Data 20,

1313 (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

Atomic and

Molecular

Physics

Publications

Spectral Data and

Grotrian Diagrams for

Highly Ionized

Cobalt, Co VIII

through Co XXVII

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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

29
Atomic and

Molecular

Physics

Publications

Wavelengths and

Energy Level

Classifications for the

Spectra of Sulfur

(S I through S XVI)

Victor Kaufman and

W. C. Martin.

Journal of Physical and

Chemical Reference Data 22,

279 (1993).

Tables of Spectra of

Hydrogen, Carbon,

Nitrogen, and Oxygen

Atoms and Ions

Charlotte E. Moore,

edited by Jean W. Gallagher

CRC Press, Boca Raton,

Florida

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

Wavelengths and their

classifications have been compiled

for the spectra of the atom and all positive ions of sulfur (Z = 16).

Wavelengths calculated from the

differences of the energy levels are given along with the observed

values for all classified lines.

Calculated wavelengths are also

given for a number of lines that

have not yet been observed,

including some important

forbidden transitions.

Available from the American

Chemical Society, JPCRD

Reprint 450, $22.00

These highly regarded tables have

been a fundamental reference of

the astronomical, atomic physics,

chemistry and plasma physics

communities for over twenty

years. This single, easy-to-use

volume combines Moore's revised

energy levels and multiplet tables

for all spectra of hydrogen, carbon,

nitrogen, and oxygen into one

convenient source. Available from CRC Press,

Boca Raton, FL (800) 272-7737,

$95.00

30
Vibrational and

Electronic Energy

Levels of Polyatomic

Transient Molecules

Marilyn E. Jacox.

Journal of Physical and

Chemical Reference Data

Monograph 3 (in press).

A critical evaluation and summary

of the experimentally determined

vibrational fundamentals and

electronic band origins of more

than 1550 neutral and ionic

transient molecules possessing from

three to sixteen atoms is presented.

Data are included for species

containing the heavy elements.

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

Monograph 3 (in press).

Atomic and

Molecular

Physics

Publications

Microwave Spectral

Tables III.

Hydrocarbons, CH to

CioH10 F.J. Lovas 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.

Available from the American

Chemical Society, JPCRD

Reprint 369, $44.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

31
Atomic and

Molecular

Physics

Publications

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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

32
O tandard Reference Data has developed new databases for the

burgeoning new biotechnology field. These are providing

valuable research tools for biochemists. A significant new upgrade to

the NIST/NASA/CARB Biological Macromolecule Crystallization

Database is available this year. The new Lipid Thermotropic Phase

Transitions Database provides a convenient source of an increasingly

important group of molecules.

SRD Biotechnology Databases

NIST/NASA/CARB Biological Macromolecule Crystallization

Lipid Thermotropic Phase Transitions

33
Biotechnology

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

21. NIST/NASA/CARB

Biological Macromolecule

Crystallization Database

Version 3.0

Gary L. Gilliland/Jane E. Ladner

Center for Advanced Research in Biotechnology

National Institute of Standards and Technology

9600 Gudelsky Drive

Rockville, MD 20850

(301) 738-6272

gary@iris8.carb.nist.gov

rhe database contains crystal data and the crystallization

conditions of over 2,100 crystal forms of more than 1,400

biological macromolecules. The data have been extracted from the

scientific literature through 1993.

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

7. 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

20. Database cross reference

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, printed or spooled to a file in a number of

different formats.

This database is available on V/i" and 5V4" disks. It may also be used

on Macintosh computers with PC emulator software.

34
34. Lipid Thermotropic Phase

Transitions: LIPIDAT

Martin Caffrey

Chemistry Department

The Ohio State University

Columbus, OH 43210-1063

(614) 292-8437

Biotechnology

Databases

ZIPIDAT is a convenient, sophisticated, and centralized source of

data on one of the most diverse and important groups of

molecules which is currently the subject of intensive research. This

database provides thermodynamic data on complex polar lipids.

LIPIDAT contains:

thermodynamic data on over 900 lipids — enthalpies and

transition temperatures

complete literature referencing and list of authors through

June 1990

data for partially- and fully-hydrated lipids

data on the effects of various other additives, such as proteins, drugs, etc. complete user manual

over 10,000 records

This database is available on 3Vi" and 5V4" disks. It may also be used

on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

35

rhe 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 systems 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 5.0. Updated every year, it allows scientists instant access to

reaction rate data, as well as supporting information. SRD has made

available 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

NDRL/NIST Solution Kinetics

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 Modelling

Biweekly List of Papers on Radiation Chemistry and

Photochemistry

37
Chemical

Kinetics

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

17. NIST Chemical Kinetics

Database

Version 5.0

W. Gary Mallard

Chemical Kinetics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2564

gmallard@enh.nist.gov

rhe 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 5.0 contains

23,500 rate constants, 7,800 reactions, 3,800 compounds, and 6,000

literature references. It is current through 1992.

Searching Modes:

searching by reactants, including various logical screens search by author — all authors in a given paper are included

search for reactions in a particular paper

search for all reactions producing a given product

OH » CO -» H caz

lo9(k) us lOOO/T 718HAXBEL n t 72DIX X 8 72STU/NIK XlO

73GAB/H«L ,12 73SHl^ZEL £l4

74D«U/FIS W16

74TRA/BOS2 £lB

?SGOR-'MUL 20 75UAN/PEE #22

76«TK/PER2 "~24 ?7«TR/BAl_ i2fc 77CHA/USE I 28 78BIE/ZET2 30

7 9CLV--HOL ._32 84HOF/'STU f34 84NIK/MAK g3(. 87DEM/GOL B38 75TRA/ROS » 40

Vl.H I (I I US .%,: 881 mH ii * vi 70SHU/API *b

71IZO/K1S 72DIX 730AY/TH0

73PEE/HAH

73UES/DEH

74HOH/EUE

75BIO/LAZ

75STE/ZEL

75UAN/PEE

7&COX/DER

77CHA/U5E

770UE/POR

7 8 BUT /SOL 84HOF /STU 84D6M

84U«R

73UES/DEH

770UEXPftR

ll'iSMI Ull 70KOI? M(»[ 7O0I fi I

Fit parameters —

Temperature 260- 2600

Linear fit: fl=4.334e*ll Ea=420 9

Nonlinear fit: A=1.195e*10 n=l:819

Ea=-631.1

lo.s 4- uo.o-° l.O 2.0 3.0 4.0 S.O L ESC to exit

Ult screen Fit data Reference Save results Compare rates Quit

Arrhenius graphs of rate constants of NIST Chemical Kinetics Database.

38
Updated every year, user input has been incorporated into

enhancements of the database.

Reactant Search Modes:

specific reactant pairs

reaction of compounds containing a single element

Boolean restrictions on reactants

Elemental restrictions on reactants

Data Output:

Individual abstracts or citations may be saved in a format

suitable for use in word processors or may be printed directly.

User selected sets of rate data may be fit to Arrhenius

equations using least squares fitting. The resulting fits may be

saved to a file suitable for use in a modeling program.

Graphics of the data may be edited on the screen and fit only

to user selected data.

Graphics output to a wide variety of printers and plotters can be produced at full device resolution.

User Input:

Users may enter their own data and comments which are then

displayed and graphed with literature data

This database is available on 3

1/i" and 5XA" disks. It may also be used

on Macintosh computers with PC emulator software. This database

is updated yearly.

Chemical

Kinetics

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

39
Chemical

Kinetics

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

40

40. NDRL/NIST Solution

Kinetics Database

Version 2.0

Alberta B. Ross

Radiation Chemistry

Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN 46556

(219) 631-6527

T T ersion 2.0 provides rapid access to rate constants for radical

V processes involving inorganic radicals and carbon-centered

organic 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, for reactions generating a particular product, and

for authors' names. Software updates include the ability to search by

chemical name fragments, as well as to collect various acid-base

forms of a particular species in the same search. The database

contains over 13,000 entries for over 9,500 reactions; searches may be

made for over 7,500 chemical species which are reactants or

products. The database was developed from data evaluations

published in the Journal ofPhysical and Chemical Reference Data and

the NSRDS-NBS series with additions of data from the scientific

literature through 1992.

This database is available on 3Vi" and 5V4" disks. It may also be used

on Macintosh computers with PC emulator software.
Gas-Phase

Tropospheric

Chemistry of Organic

Compounds

Roger Atkinson.

Journal of Physical and

Chemical Reference Data,

Monograph 2 (in press).

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,

The gas-phase reactions of selected

classes of organic compounds such

as alkanes, alkenes (including

isoprene and monoterpenes),

alkynes, aromatic hydrocarbons

and oxygen-containing organic

compounds and their degradation

products under tropospheric

conditions are reviewed and

evaluated.

Available from the American

Chemical Society, JPCRD

Monograph 2 (in press).

Kinetics and Mechanisms

of (he Gas-Phase Reactions,

of the Hydroxyl RadicajJfh*%> °W'c Compounds

ffP*

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 $110.00

Abroad $132.00

Chemical

Kinetics

Publications

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

41
Chemical

Kinetics

Publications

Evaluated Kinetic

Data for Combustion

Modelling

D.L. Baulch, CJ. Cobos,

R.A. Cox, C. Esser, P. Frank,

Th. Just, J.A. Kerr,

M.J. Pilling, J. Troe,

R.W. Walker, and J. Warnatz.

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.

Available from the American

Chemical Society, JPCRD

Reprint 438, $70.00

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 chemicallydefined 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

$50.00 /year

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

42
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

Chemical

Kinetics

Publications

Kinetics and

Mechanisms of the

Gas-Phase Reactions of

the N03 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 N03 radical in the gas-phase are reviewed and recommended rate

constants are presented. Reactions

with organic compounds are covered. Needs for additional data

on N03 are discussed.

Available from the American

Chemical Society, JPCRD

Reprint 413, $16.00

Evaluated Kinetic and

Photochemical Data

for Atmospheric

Chemistry.

Supplement IV.

IUPAC Subcommittee

on Gas Kinetic Data

Evaluation for

Atmospheric

Chemistry

R. Atkinson, D.L. Baulch,

R.A. Cox, R.F. Hampson, Jr.,

J.A. Kerr (Chairman) and

J. Troe.

Journal of Physical and

Chemical Reference Data 21

1125 (1992).

The Subcommittee on Gas Kinetic

Data Evaluation of the

International Union of Pure and

Applied Chemistry presents its

latest recommendations on reaction

rate constants and other kinetic

and photochemical data needed as input to calculations which model

atmospheric chemistry. Data sheets

on 489 reactions are included,

giving a summary of the

experimental data and the basis for

selection of the preferred value and

assessment of its accuracy.

Summary tables of the

recommended rate constants and

associated thermodynamic data are given.

Available from the American

Chemical Society, JPCRD

Reprint 446, $70.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

43

rhe 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 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

NIST Ceramic Tribomaterials

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

45
Materials

Properties

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

46

30. NIST Structural Ceramics Database

Version 2.0

Ronald Munro

Ceramics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6127

munro_rg@enh.nist.gov

Fersion 2.0 contains thermal, mechanical, and corrosion

properties of silicon carbides and silicon nitrides in a standalone, user-friendly database system. Searches of the data are conducted by means of SCD's unique combination of menus, queryby-example technique, and computer-assisted entries. Users may

search for properties of a selected ceramic or use specified property

values to identify required ceramics. This database contains state-ofthe-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

Name

Formula

Chemical Composition

Fabrication

Physical Properties

Microstructural Information

Processing

Thermal Properties

Conductivity

Diffusivity

Expansion

Specific Heat

Shock Resistance

Corrosion Properties

Oxidation Rate

Oxidation Activation Energy

Oxidation Diffusivity

Mechanical Properties

Elastic Modulus

Shear Modulus

Poisson's Ratio

Flexural Strength

Tensile Strength

Compressive Strength

Vicker's Hardness

Knoop Hardness

Fracture Toughness

Fracture Energy

Weibull Modulus

Creep Exponent

Creep Rate

Creep Activation Energy

Measurement Methods

Specimen Preparation

Apparatus

Procedures

Bibliography

Complete Documentation of Data Sources through 1991

This database comes on both 3^" and 5W high and low density

disks. It may also be used on Macintosh computers with PC

emulator software.
16. NACE/NIST Corrosion Performance

Databases

Richard Ricker

Corrosion Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6023

ricker@enh.nist.gov

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.

Materials

Properties

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

47
Materials

Properties

Databases

22. NIST Tribomaterials I (ACTIS) Database

William Ruff

Tribology Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6010

ruffw@micf.nist.gov

rhis 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 Inc.,

1118 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.

47. NIST Ceramic

Tribomaterials Database

William Ruff

Tribology Data Center

National Institute of

Standards and Technology

Gaithersburg, MD 20899

(301) 975-6010

ruffw@micf.nist.gov

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

A T 1ST Ceramic Tribomaterials Database is the most extensive

1 V tribology database on ceramics presently available. With data

gathered from NIST research activities, selected published data, and

national and international round-robin measurement programs, the

database contains nearly 350 records covering 44 different ceramic

materials. Focusing on ceramics with high industrial importance and

for which data availability has been poor, it includes wear data,

friction data, lubricated sliding data, and mechanical and physical

design data. This database is available from ACTIS Inc.,

1118 Highgate Road, Wilmington, DE 19808. Phone: (302) 998-8240.

48
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

freiman@micf.nist.gov

Materials

Properties

Databases

rhis 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 3Vi" and 5V4" disks and is available

from the American Ceramic Society, 735 Ceramic Place, Westerville,

OH 43081. Phone: (614) 890-4700.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

49
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.

Available from ASM

International, Metals Park, OH

(216) 338-5151, $1290.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

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

50
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, $12.00

Materials

Properties

Publications

Coupled Phase

Diagram/

Thermodynamic

Analysis of the 24

Binary Systems, A2 CO3-AX and A2 S04

- AX where A = Li, Na,

K and X = CI, F,

N03

, 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, $12.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

51
Materials

Properties

Publications

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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

52
ith the 1994 Catalog, the Standard Reference Data Program is expanding into the process engineering area. The GRI/NIST

Orifice Meter Discharge Coefficient Database will enable process

engineers to more easily make choices in designing and

implementing systems. It contains nitrogen gas data for the nominal

2", 4", and 6" orifice meter and water for the 2" orifice meter.

SRD Process Engineering Database

GRI/NIST Orifice Meter Discharge Coefficient

53
Process

Engineering

Database

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

45. GRI/NIST Orifice

Meter Discharge Coefficient

Database

Jennifer Scott

Process Measurements Division

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-3684

Q ponsored by the Gas Research Institute (GRI), Chicago, Illinois,

the database contains all orifice meter research data which was

compiled at the National Institute of Standards and Technology at Gaithersburg and Boulder and Southwest Research Institute in San

Antonio.

The database will contain nitrogen gas data for the nominal 2", 4",

and 6" orifice meter and water data for the 2" orifice meter.

Information available will include:

meter tube

size

surface roughness

flange pressure tap orientation

installation conditions

long upstream straight pipe

elbow, tees, and reducers at varying positions

Beta ratios

Flow conditioning

None

Sprenkle, Zanker, etoile, or tube bundle

Reference system

Primary

Secondary

A choice between SI and engineering units will be provided. Every

data point in the database will include:

Pipe Reynolds number

ANSI/API 2530 equation values (1985 and 1992 version)

Fluid properties (pressure, temperature, and density)

At the completion of any search of the database, the user may plot

discharge coefficient vs. pipe Reynolds number and/or save the data

found to an ASCII file to analyze as desired. Future versions will

include orifice meter data from facilities both inside and outside the

United States.

The database is available on 3W and 5V4" disks.

54
7V 7* 1ST has a long history as the source for reliable

1 V 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 JANAF Thermochemical Tables contain the most complete

compilations of evaluated temperature-dependent thermodynamic

data for inorganic species. The new Positive and Negative Ion

Energetics Database now has the sophisticated Structures and

Properties software.

The DIPPR* Data Compilation of Pure Compound Properties

continues to represent an increasing number of chemicals of high

industrial priority and provides 39 different properties to the user. A new Special Database is available — IVTANTHERMO. This is an important collection of reference data developed for Soviet rocketspace technology and now readily accessible with thermodynamic

properties of nearly 2300 compounds.

NIST thermochemical databases are available both in convenient PC

formats and as online systems.

SRD Thermochemical Databases

NIST Chemical Thermodynamics

NIST JANAF Thermochemical Tables

DIPPR® Data Compilation of Pure Compound Properties

DIPPR* Data Compilation Access Program II — Student DIPPR*

NIST Positive and Negative Ion Energetics with Structures and

Properties Software . NIST Structures and Properties Database and Estimation Program

NIST Estimation of the Thermodynamic Properties for Organic

Compounds

NIST Critical Stability Constants of Metal Complexes

NIST Molten Salts

NIST JANAF Thermochemical Tables — Shomate Coefficients

NIST JANAF Thermochemical Tables — NASA-Lewis

Coefficients

NIST/DIPPR* Properties of Aqueous Solutions

SRD Major Publications in Thermochemistry

NBS Tables of Chemical Thermodynamic Properties

JANAF Thermochemical Tables

Gas-Phase Ion and Neutral Thermochemistry

55
Thermodynamic

and

Thermochemical

Databases

2. NIST Chemical Thermodynamics Database

David Neumann

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2525

neumann@enh.nist.gov

rhis 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

enthalpy of formation from the elements in their standard

state Gibbs energy of formation for the elements in their

standard state enthalpy H°(298.15 K) — H°(0 K)

heat capacity at constant pressure

entropy

Properties at 0 K

enthalpy of formation

The data files are available on diskette, and online through STN and

CIS.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

56
13. NIST JANAF Thermochemical Tables Database

Malcolm W. Chase

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

chase@micf.nist.gov

Thermodynamic

and

Thermochemical

Databases

rhe 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 multiphase 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.

The data files are available on 3^" and 5V4" disks. It is currently

available online through STN.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

57
Thermodynamic

and

Thermochemical

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

58

11. DIPPR® Data

Compilation of Pure

Compound Properties

Database

T.E. Daubert/R.P. Danner

The Pennsylvania State University

133 Fenske Laboratory

University Park, PA 16802-4400

(814) 863-4638

rhe 1994 version of the DIPPR® database contains data on 39

properties for 1,405 chemicals of high industrial priority.

Thermodynamic, physical, transport, and flammability property data i are given. The database was prepared by The Pennsylvania State

University with support from 22 members of the Design Institute

for Physical Property Data (DIPPR)®, a sponsored research

organization under the auspices of the American Institute of

Chemical Engineers.

For each chemical 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.

Output can be in the form of calculated tabular data or plots.

This database is a set of ASCII files available on diskette. It is also

available online through STN.

11A. DIPPR® Data Compilation Access

Program II — Student DIPPR® Database

rhe student version of NIST Standard Reference Database 11 —

DIPPR* Data Compilation of Pure Compound Properties —

contains data for 100 chemicals. For each chemical, 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 on

diskettes.

The Design Institute for Physical Property Data and the acronym DIPPR* are registered trademarks of the American Institute of Chemical Engineers (AIChE).
19A. NIST Positive Ion

Energetics Database

Version 2.0

with Structures and Properties

Software

Sharon G. Lias/Rhoda D. Levin

Chemical Kinetics and Thermodynamics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

sgl@micf.nist.gov

Joel F. Liebman

(Univ. of Maryland Baltimore County) and

Sherif A. Kafafi

(Johns Hopkins Univ.)

rhis database provides rapid access to experimental data for

ionization energies and appearance energies, enthalpies of

formation of ions and the corresponding neutral species, and a complete bibliography. The powerful Structures and Properties

software by Stephen E. Stein (Standard Reference Database 25) used

with Version 2.0 permits the user to (1) locate all species having an

ionization energy equal or close to a pre-selected value, and (2)

search by structure or sub-structure. The software also can perform

additivity-type estimations of thermochemical data for neutral

molecules, and carry-out on-screen calculations of enthalpies of

reaction. Data from more than 22,000 measurements of ionization

and appearance energies pertaining to about 11,000 molecules are included. Species covered are all atoms and organic and inorganic

molecules, including radicals for which ionization energy or appearance energy data have been reported in the literature in the

time period 1971-1991 plus data for a few selected species published

before 1971.

The original source of the database was the positive ion table from

"Gas-Phase Ion and Neutral Thermochemistry", /. Phys. Chem. Ref.

Data 17 Suppl. 1, 1988 (the so-called GIANT Tables). Version 2.0 is an update of that publication and also includes enthalpies of

formation and entropies taken from the NIST Chemical Kinetics

Database (Standard Reference Database 17) and the NIST JANAF

Thermochemical Tables.

The database is available on 2>Vz

n and 5W" disks.

Thermodynamic

and

Thermochemical

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

59
Thermodynamic

and

Thermochemical

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

60

19B. NIST Negative Ion

Energetics Database

John E. Bartmess

University of Tennessee

Knoxville, TN 37996

(615) 974-6578

bartmess@utkvx.utk.edu

as-phase electron affinities, acidities, negative ion affinities to

\JJ neutral species, negative ion enthalpies of formation and a complete bibliography are provided in this database. Data from

approximately 4,100 measurements pertaining to 2,600 negative ions

are included. The initial source of the database was the negative ion

table from "Gas-Phase Ion and Neutral Thermochemistry", /. Phys.

Chem. Ref Data 17 Suppl. 1, 1988. This version includes corrections

to that publication, as well as subsequent data appearing through

approximately the end of 1991 plus some additional data from 1992.

The database is available on 3

1/S" and 5XA" disks.

IK

Draw

|||Build

U[fit /Bond]

Jjflttrib

_J

Hi tigs

[ hUse left button to nake neu aton . riaht to stoo

.

The Structures and Properties software estimates properties

solely from structures drawn on the screen using an

easy-to-use structure-drawing module.
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

rhis unique product combines a database of properties and

structures, a data prediction engine, and structural drawing

module in an integrated system for finding and estimating chemical

property data. The database contains structural drawings, names and

Chemical Abstracts Registry Numbers for approximately 11,000

compounds, and experimental enthalpies for formation and entropies

for 5,000 compounds. In this update, the product has been combined

with Standard Reference Database 19A, NIST Positive Ion

Energetics, and therefore also contains a database of 22,000

measurements of ionization and appearance energies.

The structure drawing module is linked to a complete

implementation of Benson's Group Additivity estimation method for

gas-phase heats of formation, entropies, and heat capacities, so that

properties of molecules drawn on the screen are automatically

estimated without a need for the user to have any knowledge of such

estimation methods. Also included is a structure-based method for

estimating vapor pressures and boiling points.

This database is available on 3

1/i" and 5lA" disks.

ffectze ' frmtim* First Help

1 Acetic acid. 1 nethy 4 Propanoic acid, ? .? 7 1.3 Dioxane, 4.4-din

I propyl ester dimethyl . methyl e ... ethyl-

? Acetic acid, butyl e 5 Pentancnc acid, meth 8 1.3-Dioxane. 2.4-dm

ster yl ester ethyl

3 Hexanoic acid

r?

fc 2.? Dimethyl 1 M dio ') 1,2 Dicococane

The database allows estimation of automatic perception of rings

and long-range interactions.

Thermodynamic

and

Thermochemical

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

61
Thermodynamic

and

Thermochemical

Databases

18. NIST Estimation of the

Thermodynamic Properties

for Organic Compounds at

298.15 K — Compounds

Containing the Elements

C,H,N,0,S, and Halogens

Eugene S. Domalski

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2529

domal@enh.nist.gov

rhis product (also called THERM/EST) provides a semiautomated means of carrying out additivity-type estimation

schemes for thermodynamic properties of organic molecules at 298.15 K in the gas, liquid, and solid phases. A database with

experimental data for approximately 1512 compounds is included.

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. Data are provided for compound types, such

as alcohols, diols, triols, phenols; linear, branched and cyclic ethers;

aldehydes; ketones, etc.

The user is offered the option of retrieving data in energy units of

joules, calories, or British Thermal Units. Some other features are the capacity to search the database by compound name or formula

and a bibliography containing nearly 1000 references.

THERM/EST is available on 3Vi" or b

xA" disks. It may also be used

on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

62
46. NIST Critical

Stability Constants of

Metal Complexes Database

Thermodynamic

and

Thermochemical

Databases

A.E. Martell

Department of Chemistry

Texas A&M University

College Station, TX 77843-3255

(409) 845-2011

rhis significant new database provides comprehensive coverage of

interactions for aqueous systems of organic and inorganic

ligands with protons and various metal ions. Based on the six-volume

Critical Stability Constants by Martell and Smith, the data in this

new database have been thoroughly reexamined and critically

evaluated with correction of errors and addition of new material. It enables instant location of a needed equilibrium constant or

associated heat of reaction with complete references. Every abstracted

ligand possesses a structural formula for quick identification. The

database has the following features:

For nearly 4000 ligands:

protonation constants under specified conditions of

temperature and ionic strength

heats of protonation

entropies of protonation

stability constants and related equilibrium constants

thermodynamic constants

a complete bibliography

For an additional 1000 ligands:

metal ions studied

bibliographic citations

A three-part searching system provides quick visual recognition. The

metal-ligand data and optional bibliographic information for each

ligand-metal system are shown in one of two standard display

screens.

The database is available on 3W and 5

lA " disks. It may also be used

on Macintosh computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

63
Thermodynamic 27 NIST Molten Salts Database

and Single Salts and Mixtures Database

Thermochemical Version 2.0

Databases

George Janz

Molten Salts Data Center

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

(518) 276-6344

rhis 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).

binary

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 conversion. This database is available on 3V$" and 5V4" disks. It can also be used on Macintosh

computers with PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

64
50. NIST JANAF

Thermochemical Tables —

Shomate Coefficients

Database

Malcolm W. Chase

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

chase@micf.nist.gov

Thermodynamic

and

Thermochemical

Databases

rhis database is a representation of the JANAF Thermochemical

Tables in an equation format consistent with use in the China

Lake equilibrium package (often referred to as PEP — the

propelleant evaluation program, which was developed at the Naval

Weapons Center in China Lake, CA). These tabulations are represented by one or more sets of coefficients, which are derived

from the following equation:

Cp = a + bT + cT2 + eT3 + d/T2

.

If possible, one set of coefficients is used to represent the entire

thermochemical tabulation. Typically, however, two sets of

coefficients are necessary with the temperature ranges being 298-1000

K and 1000-6000 K. The selected coefficients can be written to a file for use with the PEP program.

This database is available on IV2" and 5V4" disks.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

65
Thermodynamic

and

Thermochemical

Databases

51. NIST JANAF

Thermochemical Tables —

NASA-Lewis Coefficients

Database

Malcolm W. Chase

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

chase@micf.nist.gov

rhis database is a representation on the JANAF Thermochemical

Tables in an equation format consistent with use in the NASALewis equilibrium code (often referred to as CEC — the chemical

equilibrium calculation, which was developed at the NASA-Lewis

Research Center in Cleveland, OH). These tabulations are represented by one or more sets of coefficients, which are derived

from the following equation:

C

p = a + bT + cT2 + dT3 + eT4

.

If possible, one set of coefficients is used to represent the entire

thermochemical tabulation. Typically, however, two sets of

coefficients are necessary with the temperature ranges being

298-1000 K and 1000-6000 K. The selected coefficients can be written

to a file for use with the CEC program.

This database is available on 3

1/i" and 5V\" diskettes.

-

i

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

66
44. NIST/DIPPR® Properties

of Aqueous Solutions

Database

David Neumann

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2525

neumann@enh.nist.gov

Thermodynamic

and

Thermochemical

Databases

IST/DIPPR* Properties of Aqueous Solutions includes the

capability to calculate, tabulate and graphically display activity

and osmotic coefficients for aqueous electrolyte solutions.

Approximately 350 solutes are represented. Temperature dependent

properties are given for some species. Activities and osmotic

coefficients for mixed electrolyte solutions are also provided. This

software resulted from DIPPR* Project 861.

This database is available on 3VS" and 5W disks.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

67
Thermodynamic

and

Thermochemical

Publications

The NBS Tables of

Chemical

Thermodynamic

Properties. Selected

Values for Inorganic

and Q 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. Churney, and

Ralph L. Nuttall.

Journal of Physical and

Chemical Reference Data 11,

Supplement 2 (1982).

The NBS tables of chemical thermodynamic properties

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, and the

enthalpy of formation at 0 K.

All values are given in SI units and

are for a standard state pressure of

100,000 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 Standards

Technical Note 270 series.

Available from the American

Chemical Society

U.S. and Canada $80.00

Abroad $96.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

68
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

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).

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.

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 $260.00

Abroad $312.00

Gas-Phase Ion and Neutral Thermochemistry

4^ -3* A1P

Available from the American

Chemical Society

U.S. and Canada $140.00

Abroad $168.00

Thermodynamic

and

Thermochemical

Publications

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

69
i

Thermodynamic

and

Thermochemical

Publications

Physical and

Thermodynamic

Properties of Pure

Chemicals

T.E. Daubert and

R.P. Danner.

Hemisphere Press, NY, 1989.

Hemisphere Press, NY.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

l

i

i 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 the NIST Standard I Reference Data Program, this

compilation contains critically

evaluated, internally consistent data

that follow the laws of physical

chemistry. The data were

developed on a project supported

by the Design Institute for

Physical Property Data (DIPPR)*.

I 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.

i

Supplement 2 provides data on 191 j additional chemicals.

Supplement 3 contains data on 72

additional chemicals.

Supplement 4 contains data on 67

additional chemicals.

Available from Taylor and

Francis, Bristol, PA,

(800) 821-8312.

Core Set, 900 chemicals,

1989 $362.00

Supplement 1, 121 chemicals,

1991 $110.00

Supplement 2, 191 chemicals,

1992 $150.00

Supplement 3, 72 chemicals,

1993 $125.00

Supplement 4, 67 chemicals,

1994 $140.00

70
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.

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).

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.

Available from Taylor and

Francis, Bristol, PA,

(800) 821-8312,

Vol. 1 $262.00, Vol. 2 $310.00

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 $80.00

Abroad $96.00

Thermodynamic

and

Thermochemical

Publications

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

71
Thermodynamic

and

Thermochemical

Publications

Estimation of the

Thermodynamic

Properties of

C-H-N-O-S-Halogen

Compounds at

298.15 K

Eugene S. Domalski and

Elizabeth D. Hearing.

Journal of Physical and

Chemical Reference Data 22,

805 (1993).

Benson's method has been

extended from calculation of

thermodynamic properties of

organic compounds in the gas

phase to the liquid and solid phases

for organic compounds at 298.15 K

and 101.325 Pa. Comparisons of

estimated enthalpies of formation,

heat capacities, and entropies with

the condensed phase is easy to

apply and gives satisfactory

agreement. Corresponding values

for the entropy of formation,

Gibbs energy of formation and

natural logarithm of the

equilibrium constant for the

formation reaction are also

calculated. The work covers 1512

compounds containing the

elements: carbon, hydrogen,

oxygen, nitrogen, sulfur, and

halogens in the gas, liquid, and

solid phases.

Available from the American

Chemical Society, Reprint 458,

$80.00

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

72
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 generate 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. REFPROP continues to be a timely and

valuable tool for refrigeration engineers, chemical and equipment

manufacturers, and others who use chlorofluorocarbons. It now

provides data on 38 pure refrigerants and refrigerant mixtures.

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 Pure Fluids

NIST Thermodynamic Properties of Refrigerants and

Refrigerant Mixtures

NIST Thermophysical Properties of Hydrocarbon Mixtures

NIST Mixture Property

NIST Thermophysical Properties of Water

PICT/NIST Heat Capacities of Liquid Hydrocarbons

73
Thermophysical

Properties

of Fluids

Databases

12. NIST Thermophysical Properties of

Pure Fluids Database

Version 3.0

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

dfriend@central.bldrdoc.gov

rhis 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

Butane (Iso)

Butane (Normal)

Carbon dioxide

Carbon monoxide

Deuterium

Ethane

Ethylene

Helium (including superfluid states)

Hydrogen (Normal)

Hydrogen (Para)

Methane

Nitrogen

Nitrogen trifluoride

Oxygen

Propane

Xenon

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

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 3Vi " and 5

lA" disks.

74
23. NIST Thermodynamic

Properties of Refrigerants

and Refrigerant Mixtures

Database (REFPROP)

Version 4.0

Mark McLinden

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder CO 80303

(303) 497-3580

markm@boulder.doc.gov

A J1ST REFPROP calculates thermodynamic and transport

1 V properties of 38 pure refrigerants and refrigerant mixtures. The

package enables the user to evaluate a wide range of refrigerants and

refrigerant mixtures (with up to five components) including the new

environmentally acceptable ethane-based refrigerants. Version 4.0 is a significant enhancement of this important database.

The database includes the following fluids:

Rll R123a (NEW) R245cb (NEW)

R12 R124* R290*

R13 R125* E134

R13B1 R134 RC270

R14 R134a* n-Butane (NEW)*

R21 R141b i-Butane (NEW)*

R22 R142b n-Pentane (NEW)*

R23 R143 i-Pentane (NEW)*

R32 (NEW)* R143a Ammonia (NEW)

R113 R152a RC318

R114 R218 E245 (NEW)

R115 R227ea (NEW) Carbon Dioxide (NEW)*

R123* R236ea (NEW)

Based upon new measurements, values of the mixture interaction

parameter are now available for 65 binary mixture pairs. Combined

with an algorithm for estimating interaction parameters where

measurements are not available, reliable estimates of the properties of

all mixtures can be obtained. For eleven fluids (indicated by a * on

the above list) there is now also a highly accurate MBWR equation

of state for the pure fluid properties. Ammonia properties are calculated with a special, high-accuracy equation of state. Fourteen

properties are available, including enthalpy, entropy, viscosity, and

thermal conductivity, and the user may choose which of these to

display. The user may store the responses to oft-repeated questions

to shorten the dialog process before calculation begins. FORTRAN

source code is also included for those wishing to access the property

routines from their own applications.

Thermophysical

Properties

of Fluids

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

The database is available on 3V£" and 5

lA" disks. It may also be used

on Macintosh computers with PC emulator software.

75
Thermophysical

Properties

of Fluids

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

4. NIST Thermophysical Properties of

Hydrocarbon Mixtures Database

Marcia Huber

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5252

huber@enh.nist.gov

rhis 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:

Transport properties

viscosity

thermal conductivity

Equilibrium properties

density

compressibility factor

enthalpy

entropy

Cp

Cp/Cv

sound speed

Joule-Thomson coefficient

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 Y/i" and 5V4" high and low density

disks.

76
14. NIST Mixture Property Database Thermophysical

Properties

of Fluids

Daniel G. Friend Databases

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

dfriend@central.bldrdoc.gov

rhe NIST Mixture Property Database (also called NIST14) 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 PengRobinson equation of state, and coexisting phase properties are calculated with the NIST extended corresponding states model.

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.

NIST14 predicts the following outputs for any specified mixture:

bubble point pressure and temperature

dew point pressure and temperature

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 5V4" and 3Vi" disks.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

77
Thermophysical

Properties

of Fluids

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

78

10. NIST Thermophysical Properties

of Water Database

John S. Gallagher

Thermophysics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2455

gall@tiber.nist.gov

rhis database consists of an interactive program which calculates

the thermodynamic properties of fluid H2 0 (liquid and vapor)

using the formulation as approved by the International Association

for the Properties of Steam (IAPS) 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 H2 0. The other

parts are main programs which call these routines to generate

properties of H2 0 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

LESTER HAAR

JOHN S. GALLAGHER

GEORGE S. KELL

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.
41. PICT/NIST Heat

Capacities of Liquid

Hydrocarbons Database

E.S. Domalski

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2529

domal@enh.nist.gov

7~"\ eveloped at the Prague Institute of Chemical Technology, this

l^J database 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

an estimate of the overall percent error of the equation

values

tables of heat capacities in a specified temperature interval

enthalpy and entropy difference between two specified

temperatures

Selected data are displayed on the screen and can optionally be

directed to an output device or disk file. The database can be

searched by:

chemical class

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.

Thermophysical

Properties

of Fluids

Databases

This database is available on 5V4" and 3W disks. It can be used on

Macintosh computers which have PC emulator software.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

79
Thermophysical

Properties

of Fluids

Publications

Evaluation of

Solubility Data of the

System C02-H2 0 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, $10.00

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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

Sixteen Thousand

Evaluated

Experimental

Thermodynamic

Property Data for

Water and Steam

H. Sato, K. Watanabe,

J.M.H. Levelt 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

80
1. NIST Binary Images of Printed Digits,

Alphas, and Text (HWDB)

Charles Wilson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

wilson@magi.ncsl.nist.gov

rhe 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

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.

81
NIST

2. NIST Structured Forms Reference Set

Special of Binary Images (SFRS)

Databases

Charles Wilson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

wilson@magi.ncsl.nist.gov

O FRS 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 and 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.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

82
3. NIST Binary Images of Handwritten

Segmented Characters (HWSC)

NIST

Charles Wilson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

wilson@magi.ncsl.nist.gov

T T WSC contains 313,389 isolated character images segmented

JL ± from the 2,100 full-page images distributed with NIST Special

Database 1. The database includes the 2,100 pages of binary, blackand-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 5V4" CD-ROM drive with software to read

ISO-9660 format.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

83
NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

4. NIST 8-Bit Gray Scale Images of

Fingerprint Image Groups (FIGS)

Craig Watson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4402

craig@magi.ncsl.nist.gov

rhe 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, Whirl

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 5W"

CD-ROM drive with software to read ISO-9660 format.

84
5. IVTANTHERMO-PC

Malcolm W. Chase

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

chase@micf.nist.gov

/VTANTHERMO 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 temperature range. 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 processes, including synthesis of

refractory materials and microelectronic materials

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 software provides a choice of formats, temperature scales, and

energy units.

The methodology of the evaluation process of IVTANTHERMO is described in Volume 1 of the hard copy series Thermodynamic

Properties of Individual Substances which is available from CRC

Press, Inc. The data contained in this database will be included in a

series of publications (5 volumes) available from CRC Press, Inc.

The database is available on 5V4" and 3V&" disks. It can also be used

on Macintosh computers which have PC emulator software.

NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

85
NIST

Special

Databases

6. NIST Structured Forms Reference

Set of Binary Images II (SFRS2)

Darrin Dimmick

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4147

dld@magi.ncsl.nist.gov

rhe 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 representation 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

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

86
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

lA" CD-ROM drive with software to read

ISO-9660 format.

The NIST Special Database Series on CD-ROM continues to expand.

NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

87
NIST

Special

Databases

7. NIST Test Data Is Binary Images of

Handprinted Segmented Characters (TSTl)

Jon Geist

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2066

geist@sed.eeel.nist.gov

rhis NIST database contains almost 83,000 binary, black-andwhite 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 writer population very

different from that of 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:

5*4" 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*4" 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*4" CD-ROM drive with

software to read ISO-9660 format and a 5*4" floppy drive with the

software to read high-density MS-DOS format.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

88
8. NIST Machine-Print Database of Gray Scale

and Binary Images (MPDB)

Allen Wilkinson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3383

urt@magi.ncsl.nist.gov

1 JT PDB contains gray scale and binary images of machine printed

1 VI 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 allows 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.

NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

89
NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

9. NIST 8-Bit Gray Scale

Images of Mated Fingerprint

Card Pairs (MFCP) —

Volumes 1-5

Craig Watson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4402

craig@magi.ncsl.nist.gov

rhe NIST database of mated fingerprint card pairs consists of

multiple volumes. Five volumes have been released. Each

volume will be a 3-disk set with each CD-ROM containing 90 mated

card pairs of segmented 8-bit gray scale fingerprint images (900

fingerprint image pairs per CD-ROM). Each segmented image is 832

by 768 pixels and classified using the National Crime Information

Center (NCIC) classes given by the FBI. The images are compressed

using a modified JPEG lossless compression algorithm. Each CDROM requires approximately 630-660 megabytes of storage

compressed and 1.0-1.2 gigabytes uncompressed (1.8:1 average

compression ratio). The database also includes example software

which was written on a SUN 4/470 SPARCserver. The software is the same code used with NIST Special Database 4.

NIST Special Database 9 has the following features:

Each volume has 270 mated card pairs of segmented 8-bit

gray scale fingerprint images

NCIC classifications given by the FBI

Cards selected randomly thus approximating a natural

horizontal slice of the NCIC classifications

Resolution of approximately 11.0 line pairs per millimeter

resolution. Scanned at 19.6850 pixels per mm

Image format documentation and example software

(written on a SUN 4/470 SPARCserver)

Software is the same code used with NIST Special Database 4

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

using a statistical sample of fingerprints which approximate a natural

horizontal slice of the NCIC classifications.

90
10. NIST Supplemental

Fingerprint Card Data

(SFCD)

(for Special Database 9

8-Bit Gray Scale Images)

Craig Watson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4402

craig@magi.ncsl.nist.gov

rhe NIST database of supplemental fingerprint card data provides

a larger sample of fingerprint patterns that have a low natural

frequency of occurrence and transitional fingerprint classes in NIST

Special Database 9. The data in NIST Special Database 10 are a 3-

disk set with the first CD-ROM containing 2160 images and the last 2 CD-ROMs containing 1680 images each. Each segmented image is 832 by 768 pixels and classified using the National Crime

Information Center (NCIC) classes given by the FBI. The images are compressed using a non-standard implementation of the JPEG

lossless compression algorithm. The first CD-ROM requires

approximately 690 megabytes of storage and the second and third

CD-ROM require approximately 590 megabytes of storage

compressed and 1.4 and 1.1 gigabytes uncompressed (1.9:1 average

compression ratio). The database also includes example software

which was written on a SUN SPARCserver. The software is the

same code used with NIST Special Database 4 and 9.

NIST Special Database 10 has the following features:

552 non-mated cards of supplemental data concentrating on

arches, tented arches, low ridge count loops and whorls

NCIC classifications given by the FBI

Resolution of approximately 11.0 line pairs per millimeter

resolution. Scanned at 19.6850 pixels per mm.

Image format documentation and example software

(written on a SUN SPARCserver)

Software is the same code used with NIST Special

Databases 4 and 9.

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

algorithm development

system training or testing

The database is a valuable tool for evaluating fingerprint systems

using a sample of fingerprints which provides more examples of low

natural occurrence classes and transition NCIC classifications.

NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

91
NIST

Special

Databases

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

92

14. NIST Mated Fingerprint

Card Pairs 2 (MFCP2)

Craig Watson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4402

craig@magi.ncsl.nist.gov

A T 1ST Special Database 14 is being distributed for use in

1 V development and testing of automated fingerprint classification

and matching systems on a set of images which approximate a natural horizontal distribution of the National Crime Information

Center (NCIC) fingerprint classes and were compressed using an implementation of the wavelet scalar quantization (WSQ)

compression specification. The database consists of three CD-ROM

disks, each containing 9,000 image pairs and requiring approximately

670 megabytes of storage compressed and 11.5 gigabytes

uncompressed (18.0:1 average compression ratio). Each segmented

image is 832 by 768 pixels and classified using the NCIC classes

given by the FBI. The database also includes example software which

was written on a SUN SPARCserver.

NIST Special Database 14 has the following features:

27,000 pairs of segmented 8-bit gray scale fingerprint images

Images compressed with an implementation of the WSQ

compression specification

NCIC classifications given by the FBI

Cards selected randomly thus approximating the natural

horizontal distribution of the NCIC classifications.

Resolution of approximately 11.0 line pairs per millimeter

resolution. Scanned at 19.6850 pixels per mm.

Image format documentation and example software

(written on a SUN SPARCserver)

The first 13,500 fingerprint images are the same as the images

losslessly archived in NIST Special Database 9, Volumes 1-5.

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

using a statistical sample of fingerprints which approximate a natural

horizontal distribution of the NCIC classifications and were

compressed with an implementation of the WSQ compression

specification.
15. COMAR: International

Data Bank on

Reference Materials

Carmelita S. Davis

Standard Reference Materials

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6439

carmen@micf.nist.gov

NIST

Special

Databases

rhis database has its roots in the late 1970s when the Reference

Materials Service of the Laboratoire National d'Essais proposed

an index COde of Reference MAterials to catalog the various

characteristics of Certified Reference Materials (CRM) and Reference

Materials (RMs) in a form easily understood and accessible to the

international community. Standard Reference Materials are extremely

critical because every measurement, particularly chemical analyses or

testing of materials, involves the application of standards or

references to establish the calibration and verify the accuracy of the

measurement. The establishment of COMAR as an international

data bank is an effective and efficient means of tracking the

continuing development of CRMs, their application and properties.

The Data Bank provides:

Basic area of application (classified into eight categories and

then broken down further into ten sub-categories)

Certified or reference properties, such as: chemical composition

molecular composition

physical properties

conventional properties

Form, shape of samples

Country of origin

Producer

Producer CRM

The interrogation software used in the Data Bank makes searching

simple by displaying the CRMs that the user has chosen by

indicating various qualitative and quantitative criteria. Some of these

criteria are the area and sub-area of utilization, the nature and

amount of the major element, and the nature and amount of the

certified elements.

For information

or to order:

Phone (301) 975-2208

or FAX (301) 926-0416

93

1. NIST Scoring Package

Release 1.0

Michael Garris

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2928

mdg@magi.ncsl.nist.gov

rhis 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 whether 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 systems

The NIST Scoring Package has the following attributes and

requirements:

written in the "C" programming 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

95

Nisr Standard Reference Data

ORDER/brw & FMCElist

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

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

Data. Special multiple pricing is available.

Name

Company

Address

City, State, Zip, Country

Q| I would like more information on the databases checked.

rjj I am ordering the databases checked. I am enclosing a check or purchase order payable

to the National Institute of Standards and Technology.

Q| I am charging to VISA or MasterCard.

Number Expiration Date

Q 1. NIST/EPA/NIH Mass Spectral

ASCII Version $1,290

Q 1A. NIST/EPA/NIH Mass Spectral

PC Version 4.5 (with interactive software) $1,290

2. NIST Chemical Thermodynamics (NBS Tech Note 270) $1,000

H 3. NIST Crystal Data Identification File $2,500

Available from the JCPDS-lnternational Centre for Diffraction Data, Newtown Square

Corporate Campus, 12 Campus Blvd., Newtown Square, PA 19073-3273. (215) 325-9810.

4. NIST Thermophysical Properties of Hydrocarbon Mixtures $490

97
NIST Standard Reference Data ORDER/OrW & PmCEliSt (continued)

7. NIST Electron and Positron Stopping Powers of Materials $350

|"j 8. NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections $400

10. NIST Thermophysical Properties of Water $300

|"j 11. DIPPR® Data Compilation of Pure Compound Properties

Version 9.0 ' $4,600

11 A. Student DIPPR® $75

12. NIST Thermophysical Properties of Pure Fluids

Version 3.0

P| without Source Code $415

with Source Code $550

Q 13. NIST JANAF Thermochemical Tables $1,200

14. NIST Mixture Property Program $400

Discount available to GPA members.

15. NIST/Sandia/ICDD Electron Diffraction $3,000

Available from the JCPDS-International Centre for Diffraction Data, Newtown Square Corporate Campus, 12 Campus Blvd., Newtown

Square, PA 19073-3273. (215) 325-9810.

16. NIST Corrosion Performance

COR*SURl $270

COR*SUR2 $240

Available from NACE, P.O. Box 218340,

Houston, TX 77218. (713) 492-0535.

98
NIST Standard Reference Data ORDER/briW & PRICE/lSf (continued)

F| 17. NIST Chemical Kinetics

Version 5.0 $390

18. NIST Estimation of the Thermodynamic Properties

for Organic Compounds at 298.15 K

Version 2.0 $265

fjj 19A&B. NIST Positive and Negative Ion Energetics

with Structures and Properties Software $390

20. NIST X-Ray Photoelectron Spectroscopy

Version 1.0 $495

Q| 21. NIST/NASA/CARB Biological Macromolecule

Crystallization

Version 3.0 $415

22. Tribomaterials I $350

Available from ACTIS Inc., 1118 Highgate Rd.,

Wilmington, DE 19808. (302) 998-8240.

23. NIST Thermodynamic Properties of

Refrigerants and Refrigerant Mixtures

Version 4.0 $465

24. NIST Atomic Transition Probabilities Data File $215

Q| 25. NIST Structures and Properties

Database and Estimation Program $390

26. NIST Vibrational Electronic Energy Levels of

Small Polyatomic Transient Molecules

Version 3.0 $390

99
NIST Standard Reference Data ORDER/briff & VRLCElist (continued)

27. NIST Molten Salts

Version 2.0 $240

30. NIST Structural Ceramics

Version 2.0 $590

Q 34. Lipid Thermotropic Phase Transition

Database (LIPIDAT) $265

35. NIST/EPA Gas Phase Infrared

JCAMP Format

$415

$150

Qj 36. NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database

Version 2.0

38. NIST Spectroscopic Properties of Atoms and Atomic Ions

39. NIST Wavenumber Calibration Tables

$815

$190

$165

40. NDRL/NIST Solution Kinetics

Version 2.0 $265

41. PICT/NIST Heat Capacities of Liquid Hydrocarbons

42. NIST Surface Structure

$240

$390

Qj 44. DIPPR®/NIST Properties of Aqueous Solutions $190

45. GRI/NIST Orifice Meter Discharge Coefficient $240

100
NIST standard Reference Data ORDER/brW & PRICE/fSf (continued)

46. NIST Critical Stability Constants of Metal Complexes $240

47. NIST Ceramic Tribomaterials $340

Available from ACTIS Inc., 1118 Highgate Rd.,

Wilmington, DE 19808. (302) 998-8240.

48. NIST Spectroscopic Properties of Diatomic Molecules $190

50. NIST JANAF Thermochemical Tables —

Shomate Coefficients $240

51. NIST JANAF Thermochemical Tables —

NASA-Lewis Coefficients $240

NIST SPECIAL DATABASES

Special Database 1. NIST Binary Images of Printed

Digits, Alphas, and Text $895

Special Database 2.

NIST Structured Forms Reference

Set of Binary Images (SFRS) $250

Special Database 3.

NIST Binary Images of Handwritten

Segmented Characters $895

rj| Special Database 4.

NIST 8-Bit Gray Scale Images of

Fingerprint Image Groups $250

I b Special Database 5. IVTANTHERMO PC $950

101
NIST Standard Reference Data ORDER/briH & PRICE/lSf (continued)

NIST SPECIAL DATABASES (continued)

Q| Special Database 6.

NIST Structured Forms Reference

Set of Binary Images II (SFRS2) $250

Special Database 7.

NIST Test Data 1: Binary Images of

Handprinted Segmented Characters (TSTI) $1,000

Special Database 8. NIST Machine-Print Database of Gray

Scale and Binary Images (MPDB) $1,895

Special Database 9.

NIST Mated Fingerprint Card Pairs

(Volumes 1-5) $750 each

Special Database 10.

Supplemental Fingerprint Card Data

(SFCD) for NIST Special Database 9 $750

Special Database 14.

NIST Mated Fingerprint Card Pairs 2

(MFCP2) ° ' $750

Special Database 15.

COMAR: International Databank on

Reference Materials $190

NIST SPECIAL SOFTWARE

Special Software 1. NIST Scoring Package

Release 1.0 $1,150

102
NIST Standard Reference Data ORDER/briM & PRICE/lSf (continued)

Place orders by phone, mail, or FAX.

VISA and MasterCard accepted.

FURTHER INFORMATION Please contact:

Standard Reference Data

National Institute of Standards and Technology

221/A320

Gaithersburg, MD 20899

(301) 975-2208

879-2208 (FTS)

(301) 926-0416 (FAX)

SRDATA@enh.nist.gov (E-MAIL)

telnet gopher.nist.gov

login: gopher

(no password)

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

contact:

American Chemical Society

1155 16th Street, N.W.

Washington, D.C. 20036

(800) 227-5558

103

SRM 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 1100 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 at

(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
Use^s 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) 976-2884
SRP

Va\avases

vailable

Stj\l ]\)etworl(

jANAF

JANAF Thermochemical Tables

NISTFLUIDS

MIPROPS Data Generation Package

NISTTHERMO

NIST Tables of Chemical Thermodynamic

Properties

DIPPR®

Data Compilation of Pure Compound

Properties

NISTCERAM

Structural Ceramics Database

(Also available via MPD network)

STN USA

STN International

c/o CAS

2540 Olentangy River Rd.

P.O. Box 3012

Columbus, OH 43210-0012

Telephone: 800-848-6538

Telex: 6 842 086 CHMAB

STN Australia

CSIRO Information Resources Unit

3 1 4 Albert St., E. Melbourne

Victoria, 3002

Australia

Telephone: (03) 418 7253

Telex: AA 30236

STN Europe

STN International

c/o FIZ Karlsruhe

Postfach 2465

W-7500 Karlsruhe 1 Federal Republic of Germany

Telephone: ( + 49) 7247/808-131

Telex: 17724710+

STN Japan

STN International

c/o JICST

5-2, Nagatacho 2-chome

Chiyoda-ku, Tokyo 100

Japan

Telephone: ( + 81) 03-3581-641

1

Telex: 02223604 JICST J

NISTTechnical 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 interested industries, professional organizations, and regulatory

bodies.

Special Publications — Include proceedings of conferences sponsored by NIST, NIST annual

reports, and other special publications appropriate to this 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 functions 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

in support of the efforts of 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,

Washington, DC 20402.

Order the following NIST publications — FIPS and NISTIRs—from the National Technical Information

Service, Springfield, VA 22161.

Federal Information Processing Standards Publications (FTPS 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).

NIST 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 National Technical

Information Service, Springfield, VA 22161, in paper copy or microfiche form.