1995-96 EDITION SP782

NIST STANDARD REFERENCE

DATA PRODUCTS CATALOG

DATA

NIST Special Publication 782, 1995-96 Edition

MFERENCI OiOk

NOIMICIS

Joan C. Sauerwein, Editor

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

July 1995

Supersedes NIST Special Publication 782, 1994 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,

1995-1996 Edition

Natl. Inst. Stand. Technol.

Spec. Publ. 782, 1995-1996 Ed.

133 pages (July. 1995)

CODEN: NSPUE3

U.S. Government Printing Office

Washington: 1995

For sale by the Superintendent of

Documents

U.S. Government Printing Office

Washington, DC 20402
The editor would like to acknowledge

Cheryl E. Williams: original design/layout

Jeanne R. Bride: proofreading

Warren Overman: printing coordination

Ernie Kunz: cover design.

Acknowledgments

ni
Abstract and

Key Words

' I' he National Institute of Standards and

Technology's (NIST) Standard Reference

Data Program provides reliable, well-documented

data to scientists and engineers for use in technical

problem-solving, research, and development. This

catalog lists published current databases and

published data in the National 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: character recognition; chemistry;

compilations; databases; evaluated data; materials;

numeric data; physics

IV
' I

* he 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. Users can now browse our catalog information on

gopher and through Mosaic on the World Wide Web. With this, the sixth 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 their many forms. We value

your comments on any of our products. Please let us know how we can improve existing

software and databases and what new areas to explore in order to fulfill your data needs

and increase your productivity.

Preface

The SRD Program has provided valuable evaluated data to industry

for over 30 years.

v
I ACKNOWLEDGMENTS

ABSTRACT AND KEY WORDS

PREFACE

INTRODUCTION

ORDERING INFORMATION

STANDARD REFERENCE DATABASES

AND PUBLICATIONS

Analytical Chemistry 5

NIST/EPA/NIH Mass Spectral 7

NIST/EPA/NIH Mass Spectral PC Version 8

WindowsTM Version of the NIST/EPA/NIH Mass Spectral Database 10

NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database 12

NIST/EPA Gas-Phase Infrared 14

SRD Major Analytical Chemistry Publications 15

Atomic and Molecular Physics 17

NIST Spectroscopic Properties of Atoms j and Atomic Ions 18

' NIST Wavenumber Calibration Tables 19

j NIST Electron and Positron Stopping

Powers of Materials 20

NIST Form Factor, Attenuation, and Scattering Tables 20

NIST X-Ray and Gamma-Ray Attenuation

j Coefficients and Cross Sections 21 [ NIST Elastic-Electron-Scattering Cross-Section 22 j NIST Vibrational and Electronic Energy Levels

of Small Polyatomic Transient Molecules 23

NIST Database for Atomic Spectroscopy 24

SRD Major Atomic and Molecular Physics Publications 25

|

j Biotechnology ; 29

NIST/NASA/CARB Biological Macromolecule ! Crystallization 30

Lipid Thermotropic Phase Transitions 31

j

Chemical and Crystal Structure 33

NIST Crystal Data 34

NIST/Sandia/ICDD Electron Diffraction 35 ; NIST Structures and Properties 36

j SRD Major Chemical and Crystal Structure Publication 37 [

ni

iv

. V

. 1

. 3

VI
Chemical Kinetics 39

NIST Chemical Kinetics 40

NDRL/NIST Solution Kinetics 42

SRD Major Chemical Kinetics Publications 43

Industrial Fluids and Chemical Engineering 47

CYCLE D: NIST Vapor Compression Cycle Design Program 48

NIST Thermophysical Properties of Pure Fluids 49

NIST Thermodynamic Properties of Refrigerants and

Refrigerant Mixtures 51

NIST Thermophysical Properties of Hydrocarbon Mixtures 53

NIST Mixture Property Database 54

NIST Thermophysical Properties of Water 55

PICT/NIST Heat Capacities of Liquid Hydrocarbons 57

GRI/NIST Orifice Meter Discharge Coefficient 58

SRD Major Thermophysical Properties of Fluids Publications 59

Materials Properties , » 61

NIST High Temperature Superconductors 62

NIST Structural Ceramics 63

NACE/NIST Corrosion Performance Databases 65

NIST Tribomaterials I (ACTIS) 66

NIST Tribo-Ceramic Materials 67

Phase Diagrams for Ceramists 68

SRD Major Materials Properties Publications 69

Surface Data 73

NIST Surface Structure 74

NIST X-Ray Photoelectron Spectroscopy 77

SRD Major Surface Data Publication 78

Thermodynamics and Thermochemistry . , . . , > , . . « . 79

NIST Critically Selected Constants of Metal Complexes 81

NIST Chemical Thermodynamics 82

NIST JANAF Thermochemical Tables 83

DIPPR* Data Compilation of Pure Compound Properties 84

DIPPR* Data Compilation Access Program II -Student DIPPR* 85

NIST Positive Ion Energetics with Structures and Properties Software 86

NIST Negative Ion Energetics 87

NIST Estimation of the Thermodynamic Properties

for Organic Compounds at 298.15 K 88

vii
Thermodynamics and Thermochemistry (continued)

NIST Molten Salts 89

NIST JANAF Thermochemical Tables - Shomate Coefficients Database . . 90

NIST JANAF Thermochemical Tables -NASA-Lewis Coefficients 91

DIPPRVNIST Activity and Osmotic Coefficients in Aqueous Solutions . . 92

NIST ITS-90 Thermocouple Database 93

SRD Major Thermodynamics and Thermochemistry Publications 94

NIST Special Databases 99

NIST Binary Images of Printed Digits, Alphas, and Text 99

NIST Structured Forms Reference Set of Binary Images 100

NIST 8-Bit Gray Scale Images of Fingerprint Image Groups 101

IVTANTHERMO-PC 102

NIST Structured Forms Reference Set of Binary Images II 104

NIST Machine-Print Database of Gray Scale and Binary Images 106

NIST 8-Bit Gray Scale Images of Mated Fingerprint Card Pairs 107

NIST Supplemental Fingerprint Card Data 108

NIST Mated Fingerprint Card Pairs 2 110

COMAR: International Data Bank on Reference Materials 112

CHETAH: Chemical Thermodynamic and Energy Release Program .... 113

NIST Automatic Link Establishment (ALE) Tones per

FED-STD 1045A and 1046/1 115

NIST Mugshot Identification Database 117

NIST Handprinted Forms and Characters 118

NIST Scientific and Technical Document Database 119

NIST Special Software 121

NIST Scoring Package 121

ORDER FORM AND PRICE LIST 123

Vlll
C ince 1968, the NIST Standard Reference Data (SRD) IntroduCtiotl ^

Program has been providing rehable, well-documented

reference data to scientists and engineers for use in technical

problem-solving, research, and development. Now, in the midnineties, 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.

Experts in the physical, chemical, and materials sciences and

other technical areas 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

and international programs.

1
he activities concentrate in the following disciplines:

Analytical Chemistry - mass spectral, FT-IR absorption

spectra, and surface analysis, used 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 and Crystal Structure - important collections of

compounds with structural and crystallographic data.

Chemical Kinetics - rate data on gas-phase and solution

reactions.

Industrial Fluids and Chemical Engineering -

thermophysical and transport properties of pure and mixed

fluids, including refrigerants, that are of critical importance to

industry.

Materials Properties - structure and characterization of

materials, performance properties, including tribology and

mechanical corrosion, and phase equilibria.

Surface Data - surface analysis, photoelectron and Auger

spectral data.

Thermodynamics and Thermochemistry - reliable, widely

used tables of organic and inorganic species.
The data collections resulting from

the work of the SRD Program are disseminated in different ways:

National Standard Reference Database

Series - Databases on diskettes, CDROM, and online systems.

Journal ofPhysical 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

in Journal and Monograph form

continues with Dr. Jean W. Gallagher,

Editor.

Other Publications - Journal articles

and books published with technical

society and private publishers.

If you have programmatic questions

about Standard Reference Data, please

contact John R. Rumble, Jr., Acting

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 Dorothy Blakeslee at

(301) 975-2524.

ORDERING

INFORMATION

hen ordering an SRD

database, checks, purchase

orders, VISA, and Mastercard are accepted. Orders can be placed by

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)

3
IIIr
T 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.

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 reviewed by

mass spectrometry experts, all spectra have been reevaluated

on an individual basis. The database 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 for DOS was a significant enhancement of the software. Now SRD is proud

to announce the new Microsoft* WindowsTM Version of the

NIST/EPA/NIH Mass Spectral Database.

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 DOS Version of the NIST/EPA/NIH 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 under electron

bombardment. Version 2.0 adds many enhancements to the

software.

5
Analytical:;:^

Chemistry

SRD Analytical Chemistry Databases

Mass Spectra

NIST/EPA/NIH Mass Spectral

NIST/EPA/NIH Mass Spectral: PC Version

WindowsTM Version of the NIST/EPA/NIH Mass

Spectral Database

Spectrum Analysis

NIST/NIH Desktop Spectrum Analyzer Program

and X-Ray Database

Infrared

NIST/EPA Gas-Phase Infrared

SRD Major Publications in Analytical

Chemistry

Elemental and Interplanar Spacing Index

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

6
1. NIST/EPA/NIH Mass Spectral Database

Sharon G. Lias

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

sgl@micf.nist.gov

' I

' his database contains ionization mass spectra of well

over 62,000 different compounds. Each spectrum has a "quality index" associated with it, as well as 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 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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

7
lytica

Ghemistry

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

8

lA. 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

sstein@enh.nist.gov

'np he 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

62,235 compounds (with structures for almost all compounds),

various added index files for more rapid data retrieval, and

related software for searching the database.

Ilw 20 last Sycotpa and SiHilaritsi In4«x«s <n»x = 1M>.

1 M •nxoie •ci*. 2-hn «• B»n«oie

4

Mi4, 2-hy 7. 73 Bvnsoie uia, 2-li« 4^x»-, l-iwtlwUtlw ... ifowl-. P»i»tiil astap 3-iwthHllMtv ...

2 M Btnxoie aei4, Z-tm 5. 7» Banzoie acid, 2-liy •. 73 Etlml*n*4ia«in*. N 4ro^. ir9if»-. fcutxl astap -<l^f luepophanBD-M. ...

3. 31 lanxaie acia/ «. 73 Ban.aic acia, 2-<a ». 72 Etlwl.naaia«in.. N

i^Kl-. 2-i-tlwlPw ... catMlax*)- -(i.-nuawlian«l)-H. ...

rmsr SCmil: mtar IxaNiM mi. PsSn. Rasisa. Hair ap Quit

This collection consists of over 74,000 spectra of 62,235

compounds. You may also add your spectra to your personal

library.
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

91 Spectra H*p« Found.

1. Bo4«eanoic acid, la.2,9,9a,6.9.18

lia-oetaJii»JUNi-5a-hiiJU«oxj»-4-<lt«aro . .

3. 4:a-Fri»dlool*anan-2-on«

2. PM9n-5-en-20-an*, ll-(ac*ti|loKii>- 4. Butanoic acid, la, 2.5, Sa, 6,9, IB.ll

3,14-di)iuaroxy-12-(2-hH4roxv-3-M« ... a-octa]iii^-Sa-hv4poxii-4-(huai>oxs ...

FIMI SCMOM: InUr IiUMiin* All, P«Bn, RfsiM, H«l» op Quit

The database has spectra ofdiverse compounds such as pharmaceuticals, flavors, andfragrances, and compounds of

industrial and environmental interest.

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

31/2" high density disks and CD-ROM.

Analytical

Chemistry

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov
Analytical

Chemistry

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

10

lA. WindowsTMVersion of the

NIST/EPA/NIH Mass Spectral

Database

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

sstein@enh.nist.gov

Q RD is proud to announce an easy-to-use, full-featured

^

program for the world's most widely-used mass spectral

library that is now available for Microsoft* WindowsTM. This

program allows easy performance of both routine and

specialized tasks from a customized workspace. In addition to

the 62,235 spectra, over 12,000 selected replicate spectra are included. Compounds are identified by chemical structure,

molecular formula, CAS Registry Number or alternate

chemical names. Users may also build or convert their own

libraries within the program or use a separate utility.

NISI MS Search

File Edit Font Search flesklop Toojs jjelp LiU

Incremental Name SearchQ [Q Plot

Aspirin

a-z only

ftspldospspinijia, o-denst

ftspiral

flapirdrops

ftsplrin

Aspipin acetaninophen

Aspipine

Aspirin methyl estep

Aspon

Aspon-chlordane mmXSmmmmmmmmmmmmmmmmm

I Compare with difference

108

sa

120

H0<0

43

92

64

138

40 90 140

Aspirin

JM40

Aspirin 90

Text Info Aspirin

Foraula: C9Hg04

nU: 180

CA8«: 58-78-2

HISTt: 23813

IDt: 31127

DB: nainlib Other DBa: Fine, TSCft. 31 flasses and Abundanc

41 20 I £4 100

42 60 I 43 480 I 44 10 I 45 40 i65 90

66 10

81 30

82 10

Structure

Hit List 1 spectrum

1 Cn>, Aspirin

Clipboard, empty

Number of Replicate Spectra: 4 ^j>_ Next i Prev I ReolOn I UserSoec I CoovSoec I AdiustWIn I QPrInt iB

Your workspace can be easily customized with the new

WindowsTM Version ofthe NIST/EPA/NIHMass Spectral

Database.
Seven different data windows can be customized and

positioned in building a personal desktop, A new similarity

search has been specially optimized for finding similar

compounds if an unknown is not in the library. Also, four

types of peaks may be combined in special "peak-oriented"

searches:

Analytical

Chemistry

Databases

1) normal peak

2) neutral loss peak

3) peak rank

4) maximum mass peak

This new program reads various spectral formats from

commercial instrument systems. Also, extensive help is

available at all times. This database comes on 3Vi" high

density disks and CD-ROM.

NISI MS Search Pfe Edit Fonj Search Qesktop Tools Help

Plot

58

CI

Clcl

29

18 13 I 25

47

19 35

82

7 94

Htt List B spedra

i <n>,Benz[e lazulen-3

2 <n>,End«-in

3 <n>,L-Histidlnanide

4 <H>,Ethane, 1.1, 1-t; 5 <H>,Uerrucai'in fl, 2

6 <N>,I»>icbothec-9-en

7 <H>,ncetaldehiide, t <R>,ncetaldehyd0, t

8 <l1).BenzoMlanld«, 2

Text Info ITChloral

2. ftntijidrous chloral

3. Trichloroacetaldahyde

4. Iriclilomethanal

5. CC13CH0

6. Trichloracetaldehyde

7. Chloral anhydrous

8. 2,2,2-Trichlon)ethanal

9. Chloral, inhibited

la. Cloralio

11. Grasex

12. Rcra uasto nunber U034

13. 2,2,2-Trichloroacetaldehvde

14. UN 2075

146

I . WBd , I. Pniv I ReolOft i UserSoec I ConvSoec I AdlustWln t QPrlnt

Searchingfor unknowns is now easier than ever.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nist.gov

11
Analytical

Chemistry

Databases

36. NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database

Version 2.0

Robert L. Myklebust/Carol Thomas

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

^ I he 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.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

12

Ill'tlll II • Nl'.Tt rv 1 1 S.IIM 1 .lli.'l Si-I \l-.H PS 1 --1

1 1 .lli.-l Scl

J

1 li-,u III I'lilllll'll III

Mlini' III ! Icit III

1 li' il 1 ' h| I'lllllll'll III

DTSA incorporates many widely accepted x-ray data analysis

procedures developed over many years at NISTand NIH.
Encorporating 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.

DTSA can perform a complete spectrum analysis at your desk.

Analytical

Chemistry

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

13
Analytical

Chemistry

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA(s)enh. nist.gov

14

35. NIST/EPA Gas-Phase

Infrared Database

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

sstein@enh.nist.gov

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:

• direct comparison of up to 4 spectra

• use external FT-IR files for comparison plots. • context sensitive help

This database is available in 3V2" and 5^4" disks. A flat file of

the infrared data in JCAMP format is also available.
Elemental and

Interplanar Spacing

Index

International Centre for

Diffraction Data,

Newtown Square, PA

The Elemental and

Interplanar Spacing Index

(EISI) is designed to be used

independently or in

conjunction with a computer

database for phase

characterization using

electron or x-ray diffraction.

The EISI Index is arranged to

enable the diffractionist to

identify readily 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.

(610) 325-9810,

$250.00 (set price).

Analytical

Chemistry

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATACs^enh.nist.gov

15
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The Standard Reference Data Program has worked

together with the world-famous NIST Atomic Physics

Program to produce the most comprehensive set of rehable

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.

The Vibrational and Electronic Energy Levels of Small

Polyatomic Transient Molecules Database has been steadily

updated to include more data and software enhancements.

New this year is the NIST Database for Atomic Spectroscopy

which has wavelengths and transition probabilities for most

ionization stages of elements Hydrogen through Nickel. The

Elastic-Electron Scattering Cross-Section Database provides

values of differential cross-sections for elastic-electron

scattering.

The NIST Atomic Spectroscopic Database (Beta Version)

provides access and search capability to critically evaluated

atomic spectroscopic data on energy levels. It is available

on WWW: URL http://aeldata.phy.nist.gov/nist_atomic_spectra.html.

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 Form Factor, Attenuation, and Scattering Tables

NIST X-Ray and Gamma-Ray Attenuation Coefficients

and Cross Sections

NIST Elastic-Electron-Scattering Cross-Section

NIST Vibrational and Electronic Energy Levels of Small

Polyatomic Transient Molecules

NIST Database for Atomic Spectroscopy

SRD Major Publications in Atomic and Molecular

Physics

Atomic Energy Levels Publications

Atomic Transition Probabilities Publications

17
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

T) roviding 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

This database is available on both 3Vi" and 5Vi" disks. It may

also be used on Macintosh computers with PC emulator

software.

files.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

1
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

' i ' he information in this diskette package is a supplement

to NIST Special Publication 821 - Wavenumber

Calibration Tables from Heterodyne Frequency

Measurements. This publication contains the most accurate

atlas to date for the calibration of infrared spectrometers.

Accuracy has been increased because data are based on

frequency rather than wavelength measurement techniques for

absolute references. The best Fourier transform measurements

available were used for different frequency measurements. A

description of the heterodyne frequency measurement

techniques, details of the analysis including the Hamiltonians

and least-squares-fitting and calculation procedures are also

given. Intensities and lineshape parameters are included.

The primary calibration molecules are the linear triatomics,

carbonyl sulfide (OCS) and nitrous oxide (NjO), which cover

portions of the infrared spectrum ranging from 488 cm"' to

3120 cm Some gaps in the coverage afforded by OCS and

N2O are partially covered by NO, CO, and CSj. An

additional region from 4000 cm"' to 4400 cm"' based on CO is

also included.

Statistically determined and documented uncertainties for the

listed transitions are given as well as a discussion of the

intensity calculations and pressure shifts and a bibliography of

frequency and intensity measurements.

The data files are available on 3V^" and 514" disks. They may

also be used on Macintosh computers with PC emulator

software.

Atomic and

Molecular Physics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

19
Atomic and

Molecular Physics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

20

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

This database provides rapid calculations of stopping powers

(coUisional, 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.

66. NIST Form Factor, Attenuation,

& Scattering Tables

(from E= 1-10 eV to E= 0.4-1.0 MeV)

Jean W. Gallagher

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2204

jwg@enh.nist.gov

' I' ables for form factors and anomalous dispersion are widely

used in the UV, x-ray and y-ray communities, and have existed

for a considerable period of time. In this data compilation, the

primary interactions of x-rays with isolated atoms from (Z= 1-92)

are described and computed for energies from E= 1-10 eV and 400-

1000 KeV. The/j and^ components of the form factors, together

with the photoelectric attenuation coefficient for the atom, u, and

the value for the K-shell, u^, are given as functions of energy and

wavelength. Also provided are estimated correction factors,

conversion factors, and the sum of the scattering contributions.

The data files are available in ASCII on diskette.
8. NIST X-Ray and GammaRay Attenuation Coeffecients

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

' I' his database 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 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.

Databases #7 and #8 have been adopted by the International

Commission on Radiation Units and Measurements.

This database is available in PC diskette format.

Atomic and

Molecular Physics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nist.gov

21
Atomic and

Molecular Physics

Databases

Scattering Cross-Section

Database

64. NIST Elastic-ElectronCedric Powell

Surface Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2534

cpowell@enh.nist.gov

^

I

* his software package provides calculated values of

differential cross sections for elastic-electron-scattering

for elements with atomic numbers from 1 to 96 and for

electron energies between 50 eV and 10,000 eV (in steps of

1 eV). The differential cross sections can be calculated using

both relativistic and nonrelativistic approaches, and can be

presented in three different coordinate systems. The software

provides:

• graphical display of the calculated cross section in

different coordinate systems;

• creation of files containing the cross sections for

specified elements, energies, and coordinates;

• creation of random number generators providing the

polar scattering angles to be used in Monte Carlo

simulations of electron transport in solids; and

• tests of the random number generators.

Simulations of elastic-electron-scattering effects in solids are important in the development of improved models for

quantitative surface analysis by Auger-electron spectroscopy

and x-ray photoelectron spectroscopy. This software package is designed for such simulations but can be used in other

applications where detailed knowledge of electron transport at

similar energies is required.

This database is available on 3Vi" and 514" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

22
26. NIST Vibrational and

Electronic Energy Levels of

Small Polyatomic Transient

Molecules Database

Version 4.0

Marilyn E. Jacox

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2547

jacoxm@tiber.nist.gov

y"||"'f his program provides rapid access to experimental data

on:

• the ground-state vibrational fundamentals of transient

molecules with from 3 to 16 atoms and

• 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.

Over 1,775 molecules are included in VEEL4, an increase of

over 200 molecules from the previous version. In addition,

data for the fully deuterium-substituted counterparts of these

molecules are included, where available.

The database may be searched by:

• molecule

• wavenumber

• wavelength range in which an electronic transition appears

Searches may be restricted to: • molecules containing one or two specified chemical

elements

• the ground or excited electronic states • observations in the gas phase or a specified inert solid

matrix

• data obtained using a specific technique

Literature references are from the widely-known Monograph

[M.E. Jacox, Vibrational and Electronic Energy Levels of

Polyatomic Transient Molecules, J. Phys. Chem. Ref. Data,

Monograph 3 (1994)] and from more recently published work

concerned with more than 400 molecules. This database is

available on both 3V2" and SVa" disks. It may also be used on

Macintosh computers with PC emulator software.

Atomic and

Molecular Physics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

23
Atomic and

Molecular Physics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

24

61. NIST Database for Atomic

Spectroscopy

Daniel E. Kelleher

Atomic Transition Probabilities

Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3202

kelleher@enh.nist.gov

This new database contains wavelengths, transition

probabilities, and levels for most ionization stages of

elements Hydrogen through Nickel (Z= 1-28). DAS includes

about 27,000 lines (from 1 to 200,000 Angstroms) and 45,000

levels.

The transition probabilities are taken from the NIST critical

compilations of W.L. Wiese, et al. The atomic energy levels are taken from the compilation of the NIST Atomic Energy Levels

Data Center (where available) and R.L. Kelly.

The self-contained menu-driven database has full search and

select capabilities. Users may change default options for units,

output, etc.

This database is available on 3Vi" and 514" disks.

L
Atomic Weights of

the Elements 1993

International Union of Pure

and Applied Chemistry,

Inorganic Chemistry

Division, Commission on

Atomic Weights and

Isotopic Abundances

Journal of Physical and

Chemical Reference Data

(in press).

Atomic Transition

Probabilities of

Carbon, Nitrogen

and Oxygen: A

Critical Data

Compilation

W.L. Wiese,J.R. Fuhr,

and T.M. Deters.

Journal of Physical and

Chemical Reference Data

Monograph 7 (1995).

The Commisison on Atomic

Weights and Isotopic

Abundances reviewed the

literature over the previous

two years and evaluated the

published data on atomic

weights and isotopic

compositions on an elementby-element basis.

Available from the

American Chemical Society

(in press).

This monograph is a critical

compilation for

approximately 13,000 spectral

lines of the three elements

carbon, nitrogen, and oxygen

(nuclear charges Z = 6-8),

based on all available

theoretical and experimental

literature sources in all stages

of ionization. The data are presented in separate tables

for each element and ion and

as a multiplet table in

ascending lower and upper

excitation energy order. Also

included is a discussion of

evaluation methods and

principal criteria for

judgments.

Available from the

American Chemical Society,

JPCRD Monograph 7

(1995).

Atomic and

Molecular Physics

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

25
mic a:nd

Molecoiar Physics

ications

Atomic Weights of

the Elements 1989

J.R. de Laeter and

K.G. Heumann.

Journal of Physical

and Chemical Reference

Data 20, 1313 (1991).

Spectral Data and

Grotrian Diagrams for

Highly Ionized

Chromium, Cr V

through Cr xxiv

Toshizo Shirai, Yohta Nakai,

Toshiaki Nakagaki, Jack

Sugar, and Wolfgang L.

Wiese.

Journal of Physical and

Chemical Reference Data

22, 1279 (1993).

Spectral Data and

Grotrian Diagrams

for Highly Ionized

Manganese, Mn vil

through Mn XXV

Toshizo Shirai, Toshiaki

Nakagaki, Kiyohiko Okazaki,

Jack Sugar and Wolfgang L.

Wiese.

For Information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

26

The Commission on Atomic

Weights and Isotopic

Abundances monitored the

literature over the past two

years and evaluated the

published data on atomic

weights and isotopic

compositions on an elementby-element basis.

Available from the

American Chemical Society,

JPCRD Reprint 429, $10.00

Wavelengths, energy levels,

ionization energies, line

classifications, oscillator

strengths, and atomic

transition probabilities for Cr

V to Cr XXIV are tabulated. A

short review of the line

identifications and

wavelength measurements is given for each stage of

ionization, along with

Grotrian diagrams.

Available from the

American Chemical Society,

JPCRD Reprint 461, $28.00

Critically evaluated wavelengths, energy levels,

ionization energies, line

classifications, oscillator

strengths, and atomic

transition probabilities for

Mn vn to Mn XXV are tabulated. A short review of

the line identifications and

wavelength measurements is given for each stage of

ionization, along with

Grotrian diagrams.

Available from the

American Chemical Society,

JPCRD Reprint 471, $24.00
A Compilation of

Energy Levels and

Wavelengths for the

Spectrum of SinglyIonized Oxygen (O ll)

W.C. Martin, Victor

Kaufman, and Arlene

Musgrove.

Journal of Physical and

Chemical Reference Data 22,

1179 (1993).

A complete list of the most

accurately measured

wavelengths for all classified

lines of O n is presented.

Relevant astrophysical

wavelength measurements,

appropriately weighted, were

included in the leveloptimization calculations.

Available from the

American Chemical Society,

JPCRD Reprint 459, $14.00

Atlas of the Vacuum

Ultraviolet Emission

Spectrum of Molecular

Hydrogen

Jean-Yves Roncin and

Francoise Launay.

Journal of Physical and

Chemical Reference Data

Monograph

no. 4(1994).

Vacuum ultraviolet emission

lines of H2 have been studied

and compiled. Detailed

analysis of the Lyman and

Werner bands is included.

Available from the

American Chemical Society,

$140.00

Atomic and

Molecular Physics

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

27
Atomic and

Molecular Physics

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

28

Vibrational and

Electronic Energy

Levels of Polyatomic

Transient Molecules

Marilyn E. Jacox.

Journal of Physical and

Chemical Reference Data

Monograph 3 (1994).

Vibrational and Electronic

Energy Levels of Polyatomir

Transient Molecules

Energy Levels of

Germanium, Ge I through Ge xxxii

Jack Sugar and Arlene

Musgrove.

Journal of Physical and

Chemical Reference Data

22, 1213 (1993).

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

$140.00

Atomic energy levels

of germanium have been

compiled for all stages of

ionization for which

experimental data are available.

Experimental g-factors and

leading percentages for

calculated eigenvectors of levels are given. A value for the

ionization energy, either

experimental when available or

theoretical, is included for the

neutral atom and each ion.

Available from the American

Chemical Society, JPCRD

Reprint 460, $18.00
Q tandard Reference Data has developed new databases for ^

the exciting new biolotechnology field. These are providing valuable research tools for biochemists. A

significant new upgrade to the NIST/NASA/CARB

Biological Macromolecule Crystallization Database is now

available. The new updated Lipid Thermotropic

PhaseTransitions Database provides a convenient source of information on an increasingly important group of molecules.

Biotechnology data are available via the Internet: URL:

http://ibm4.carb.nist.gov:4400/carb.html

http://ibm4.carb. nist . gov:4400/bmcd/bmcd.html

SRD Biotechnology Databases

NIST/NASA/CARB Biological Macromolecule

Crystallization

Lipid Thermotropic Phase Transitions

29
Biotechnology

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

30

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

' I* he database contains crystal data and the crystallization

-* conditions of over 2,100 crystal forms of about 1,500

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

• Macromolecule name

• Biological source

• Molecular weight

• Subunit composition

• Prosthetic group

• Multiple crystal forms

Crystal Data

• Space group

• Unit cell dimension

• Z

• Crystal density

Crystallization Conditions

• Crystallization method

• Macromolecule concentration

• Temperature of crystallization

• pH of crystallization

• Crystal growth time

• Chemical additions to

crystallization solution

Reference

• Author

• Year reported

• Journal

• 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 3Vi" and 5Vi" disks. It may also

be used on Macintosh computers with PC emulator software.
34. Lipid Thermotropic Phase

Transitions: LIPIDAT2

Version 2.0

Biotechnology

Databases

Martin Caffrey

Chemistry Department

The Ohio State University

Columbus, OH 43210-1063

(614) 292-8437

mcaffrey@magnus.acs.ohio-state.edu

i^Pil IPIDAT2 is a convenient, sophisticated, and centralized

i*-^ 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.

LIPIDAT2 contains:

• thermodynamic data on over 900 lipids - enthalpies

and transition temperatures

• complete literature referencing and list of authors

through January 1993

• data for partially- and fully-hydrated lipids • data on the effects of various other additives, such as proteins, drugs, etc. • over 15,000 records

This database is available on 3Vi" and 5/4" disks. It may also

be used on Macintosh computers with PC emulator software.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

31

This category describes databases that are becoming

valuable tools for today's chemists, physicists, and

materials scientists. These databases identify compounds or

look for insights into material structures.

The NIST Crystal Database now covers the entire spectrum

of well-characterized crystalline compounds, with 210,403

inorganic and organic compounds.

The widely-used Structures and Properties Database enables a user to obtain information on a molecule's thermochemical

properties simply by drawing its structure or substructure. If

data are not available the program calculates enthalpies of

formation, vapor pressures, and boiling points from the wellknown Benson's method.

SRD Chemical and Crystal Structure Databases

NIST Crystal Data

NIST/Sandia/ICDD Electron Diffraction

NIST Structures and Properties Database and

Estimation Program

SRD Major Publication in Chemical and Crystal

Structure

Crystal Data Determinative Tables, 3rd Edition

33
chemical and

Crystal Structure

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

34

3. NIST Crystal Data

Alan D. Mighell/

Vicky Lynn Karen

Crystal Data and Electron Diffraction Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6255

mighela@tiber.nist.gov/karen@tiber.nist.gov

NIST Crystal Data contains chemical, physical, and

crystallographic information useful to characterize more

than 210,403 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 (610) 325-9810.
15. NIST/Sandia/ICDD

Electron Diffraction Database

Alan D. Mighell/

Vicky L. Karen

Crystal Data and Electron Diffraction Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6255

mighela@tiber.nist.gov/karen@tiber.nist.gov

esigned for phase characterization using data obtained by

electron 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 PC format. For further information, please

contact International Centre for Diffraction Data, Newtown

Square Corporate Campus, 12 Campus Blvd., Newtown

Square, PA 19073-3273. Phone: (610) 325-9810.

Chemical and

Crystal Structure

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA(a)enh. nist.gov

35
Chemical and

Crystal Structure

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

sstein@enh.nist.gov

This 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.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

The database allows

estimation ofautomatic

perception ofrings and

long-range interactions.

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 3Vi" and 5V4" disks.

36
Crystal Data

Determinative Tables,

Third Edition, 6 vols.

International Centre for

Diffraction Data, Newtown

Square, PA

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

(610) 325-9810,

$370.00 (set price,

individual volumes

available).

Chemical and

Crystal Structure

Publication

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

37
I
* I

' he 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 6.0. 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 wellknown 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

Gas-Phase Tropospheric Chemistry of Organic

Compounds

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

Chemical Kinetic Data Sheets for High-Temperature

Reactions. Part II Kinetics and Mechanisms of the Gas-Phase Reactions

of the NO3 Radical with Organic Compounds

Evaluated Kinetic and Photochemical Data for

Atmospheric Chemistry

39
chemical

Kinetics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

40

17. NIST Chemical Kinetics

^

Database ^t^t}f^

Version 6.0 ^^^^

W. Gary Mallard

Chemical Kinetics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2564

gmallard@enh.nist.gov

HP he 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 6.0 contains 29,200 rate constants, 9,200

reactions, 4,400 compounds, and 7,500 literature references. It

is current through 1993.

Searching Modes:

• by reactants, including various logical screens

• by author - all authors in a given paper are included

• for reactions in a particular paper

• for all reactions producing a given product

Arrhenius graphs ofrate constants ofNIST Chemical Kinetics

Database.
ft to exit

updated every year, user input has been incorporated into

enhancements ofthe 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.

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

be used on Macintosh computers with PC emulator software.

This database is updated regularly.

Chemical

Kinetics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

41
Chemical

Kinetics

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

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

ross@rcdvax.rad.nd.edu

\T ersion 2.0 includes chemical kinetic data for free radical

processes involving primary radicals from water,

inorganic radicals and carbon-centered radicals in aqueous

solution, and organic peroxyl radicals in various solvents.

Data from the literature through the end of 1992 have been

compiled and evaluated at the Radiation Chemistry Data

Center (Notre Dame Radiation Laboratory); recommended

values of rate constants are designated for certain reactions.

The database programs use the same sophisticated software as the widely-used database for gas-phase reactions - The NIST

Chemical Kinetics Database. The database allows the user to

quickly find previously determined rate constants, and to add

data or append notes on specific reactions.

Data

14,000 rate determinations

10,800 reactions

7,800 chemical species for which there are data as reactants or products

Searching

all reactions of a chemical species

all reactions of species containing a particular element

all reactions generating a particular product

subsets of reactions of a particular species

author - all authors on each paper indexed

citation - showing all reactions from a particular paper

chemical name fragment

collection of acid-base forms of a particular species

Additional Features

• user input of data and user-added notes

This database is available on 3Vi" and 514" disks. It may also

be used on Macintosh computers with PC emulator software.

42
Gas-Phase

Tropospheric

Chemistry of Organic

Compounds

Roger Atkinson.

Journal o£ Physical and

Chemical Reference Data,

Monograph 2 (1994).

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).

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,

$120.00

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 K to over 2000 K are included. Recommended rate

expressions are given. Each

recommendation is accompanied by text

discussion, the available data,

and the rationale behind the

recommendation of best

values. Also included are the

estimated uncertainties in the

recommended rate expression

and discussions concerning

the reaction mechanisms.

Available from the

American Chemical Society

$110,000

Chemical

Kinetics

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nist.gov

43
chemical

Kinetics

Publications

Evaluated Kinetic

Data for

Combustion

Modelling

D.L. Baulch, C.J. Cobos,

R.A. Cox, C. Esser,

P. Frank, Th. Just,

J.A. Kerr, M.J. Pilling,

J. Troe, R.W. Walker,

and J. Warnatz.

Journal of Physical and

Chemical Reference Data

21,411 (1992).

Biweekly List of

Papers on Radiation

Chemistry and

Photochemistry

Radiation Chemistry

Data Center, Notre

Dame, IN

For information or to order:

Phone 1301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

44

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

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, ESFIS Atomindex, and

other publications.

Available from Radiation

Chemistry Data Center,

Radiation Laboratory,

University of Notre Dame,

Notre Dame, IN 46556

$52.00/year
Chemical Kinetic

Data Sheets for

High-Temperature

Reactions. Part II

N. Cohen and K.R.

Westberg. Journal of

Physical and Chemical

Reference Data 20, 1211

(1991).

Kinetic data on over 50

reactions of interest in

combustion and atmospheric

chemistry" have been

evaluated. Results are presented in tabular and

graphical form in a series of

data sheets. Uncertainty limits

and the basis of the

recommendations are discussed.

Available from the

American Chemical Society,

JPCRD Reprint 428, $22.00

Chemical

Kinetics

Publications

Kinetics and

Mechanisms of the

Gas-Phase Reactions of

the NO3 Radical with

Organic Compounds

Roger Atkinson.

Journal of Physical and

Chemical Reference Data 20,

459 (1991).

Kinetics and mechanisms of

the gas-phase reactions of the

NO3 radical in the gas-phase

are reviewed and

recommended rate constants

are presented. Reactions with

organic compounds are covered. Needs for additional

data on NO3 are discussed.

Available from the

American Chemical Society,

JPCRD Reprint 413, $16.00

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

45
chemical

Kinetics

Publications

Evaluated Kinetic and

Photochemical Data for

Atmospheric

Chemistry. Supplement

IV. lUPAC

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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

46
"O roviding 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. Version 5.0 now provides data on 40

pure refrigerants and refrigerant mixtures. The new

CYCLE_D Database will be a valuable tool for refrigeration

engineers since it can simulate vapor compression

refrigeration cycles using the same refrigerants as in

REFPROP.

SRD Industrial Fluids and Chemical Engineering

Databases

CYCLE_D: NIST Vapor Compression Cycle

Design Program

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

GRI/NIST Orifice Meter Discharge Coefficient

SRD Major Publications in Industrial Fluids and

Chemical Engineering

International Equations for the Pressure along the

Sublimation Curve of Ordinary Water Substance

Thermophysical Properties of Ethane

An International Standard Equation of State for the

Thermodynamic Properties of Refrigerant 123...

47
Industrial Fluids

and Chemical

Engineering

lli: Databases

49. CYCLE D: NIST Vapor

Compression Cycle Design

Program

Piotr A. Domanski

Building Environment Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5877

pad@tiber.nist.gov

np he CYCLE_D database package simulates the vapor

4- compression refrigeration cycles using the 38 pure fluids

and mixtures covered by the well-known and widely-used

NIST Standard Reference Database 23 - NIST Thermodynamic

Properties of Refrigerants and Refrigerant Mixtures

(REFPROP). Using the Carnahan-Starling-DeSantis equation

of state for all fluids except ammonia, the model can simulate

both a reversed Rankine cycle and a cycle with a liquidline/suction-line heat exchanger. The high-accuracy

formulation developed by Haar and Gallagher is used for

ammonia. CYCLE_D operates in a user- friendly WindowsTM

environment to facilitate evaluating the performance of

selected working fluids at different operating conditions.

The system simulated by CYCLE_D consists of a compressor,

discharge line, condenser, expansion device, evaporator,

compressor suction line, and an optional liquid-line/suctionline heat exchanger. The compressor can be represented by

either compressor efficiency or compressor maps provided by

the user. The user of the program specifies the refrigerant and

the above hardware components except the expansion device

(the expansion process is assumed to be isenthalpic). The user can also input the parasitic power of the indoor fan, outdoor

fan, and the control unit of the system.

The database is available on 3V2" and 5Vi" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

48
12. NIST Thermophysical

Properties of Pure Fluids

Database

Version 4.0

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

dfriend@boulder.nist.gov

This database, recently updated, includes thermodynamic

surfaces for benzene, methanol, and toluene. Like the

previous version, this new database computes thermophysical

properties according to the extremely accurate and wideranging 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 is also

available, enabling users to incorporate properties directly

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

The fluids now available in this database are:

Argon

Benzene

Butane (Iso)

Butane (Normal)

Carbon dioxide

Carbon monoxide

Deuterium

Ethane

Ethylene

Helium (including

superfluid states)

Hydrogen (Normal)

Hydrogen(Para)

Methane

Methanol

Nitrogen

Nitrogen trifluoride

Oxygen

Propane

Toluene

Xenon

Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

49
Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

60

The database provides equilibrium thermodynamic

properties for each fluid in addition to transport

properties (viscosity and thermal conductivity) and the

dielectric constant for many of the fluids over broad ranges of

temperature and pressure. Most of the thermodynamic

surfaces are based on a 32-term modified Benedict-Webb-Rubin

equation of state, but the recently included surfaces for

benzene, methanol, and toluene are based on alternative NIST

formulations published in the Journal ofPhysical and Chemical

Reference Data.

The database is available on Wi" and disks.
23. NIST Thermodynamic

Properties of Refrigerants and

Refrigerant Mixtures

Database (REFPROP)

Version 5.0

Mark McLinden

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-3580

markm@bldrdoc.gov

"NT 1ST REFPROP calculates thermodynamic and ^ transport properties of pure refrigerants and

refrigerant mixtures. The package enables the user to evaluate

41 pure refrigerants and refrigerant mixtures (with up to five

components) including the new environmentally acceptable

HFC refrigerants. Version 5.0 is a significant enhancement of

this important database.

The database includes the following fluids:

Rll R123a R245cb

R12 R124'^ R290 (Propane)*

R13 R125'^ E134

R13B1 R134 RC270

R14 R134a''- Butane

R21 R141b Isobutane

R22 R142b Pentane

R23 R143 Isopentane''"

R32 R143a Ammonia

R113 R152a RC318

R114 R218 E245

R115 R227ea Carbon Dioxide'**

R123''- R236ea R245ca (NEW)

R236fa ^NEW)'^

R1270 (Propylene)

Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

51
Industrial Fluids^

and Chemical

Engineering

m,s.: Databases ].sm

Newin Version 5.0 is the option of calculating all mixture

properties with an extended corresponding states (ECS)

model. This model, previously available only for pure fluids,

gives more accurate results than the CSD equation of state. (The CSD equation of state is still included in the database).

The mixture interaction parameter required for mixture

calculations is based on experimental data, when available, or

calculated with an estimation algorithm to allow the

calculation of virtually any mixture of the 41 pure fluids. For

14 pure fluids (indicated by a on the above list) the

thermodynamic properties may be calculated with a highaccuracy MBWR equation of state. New MBWR equations are included for R143a, R152a and R1270; in addition, the

MBWR equations for R32, R123, and R125 have been updated

and improved since Version 4.0. 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. FORTRAN source code is also

included for those wishing to access the property routines from

their own applications.

The database is available on 3Vi" and 5!4" disks. A Macintosh

version is under development - inquire as to availability.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

52
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@boulder.nist.gov

^ I' his powerful database (also known as 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. Liquid natural gases

can easily be modeled. 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

Commands are available 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

• add (and remember) a new component not in the current

database

• enter data from the keyboard or from data files

• save results in a file The database comes on V/i" and 5^4" high and low density

disks.

Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

53
Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-nnail SRDATA@enh.nist.gov

54

14. NIST Mixture Property

Database

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

dfriend@boulder.nist.gov

' I' he NIST Mixture Property Database calculates

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 results for other properties and

mixtures are also accurate.

All phase equilibrium calculations are performed with the

Peng-Robinson equation of state, and coexisting phase

properties are calculated with the NIST extended

corresponding states model. 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 provides the following properties 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 SVa" and 3Vi" disks.
10. NIST Thermophysical

Properties of Water Database ,4^

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

dfriend@boulder.nist.gov

Industrial Fluids

and Chemical

Engineering

Databases

' I' his database consists of an interactive program that

calculates the thermodynamic properties of fluid H2O

(liquid and vapor) using the formulation as approved by the

International Association for the Properties of Steam (lAPS)

at its Tenth International Conference in 1984. The database

will be revised, as appropriate, when a new formulation is adopted by this organization.

The interactive FORTRAN 77 program consists of three

parts. The first part contains a package of subroutines to

calculate the thermodynamic and transport properties of fluid

H2O. The other parts are main programs which call these

routines to generate properties of H2O interactively.

One main program allows the calculation and display of all properties for a single pair of independent variables:

pressure - temperature

density - temperature

entropy - temperature

enthalpy - temperature

enthalpy - pressure

A 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.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nlst.gov

55
Industrial Fluids

and Chemical

Engineering

Databases

The range approved by lAPS for this formulation includes

temperatures from 0 °C to 1000 °C and pressures up to 1500

MPa. The range over which usable results are obtainable

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 (1984).

NBS/NRC

Steam

Tables

LESTER HAAR

JOHN S. GALLAGHER

GEORGE S. KELL

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

56
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

eveloped at the Prague Institute of Chemical ^ Technology, this 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 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.

This database is available on 5Vi" and 3V^" disks. It can be used

on Macintosh computers which have PC emulator software.

Industrial Fluids

and Chemical

Engineering

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

57
Industriai Fluids

and Ciiemical

Engineering

Databases

Jennifer Scott

Process Measurements Division

Discharge Coefficient Database

45. GRI/NIST Orifice Meter

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-3684

jscott@bldrdoc.nist.gov

Sponsored by the Gas Research Institute (GRI), Chicago,

Ilhnois, the database contains orifice meter research data

compiled at the National Institute of Standards and

Technology at Gaithersburg and Boulder and at 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

• 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 a search of the database, the user can 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.

For information or to order

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist

The database is available on 3Vi" and SVa" disks.

gov

58
International Equations for the Pressure

along the Sublimation

Curve of Ordinary

Water Substance

W. Wagner, A. Saul, and

A. Pruss.

Journal of Physical and

Chemical Reference Data 23,

515 (1994).

Correlation equations for the

pressure along the melting

curve of the various

modifications of ice as well as for the pressure along the

sublimation curve are presented in order to define

the phase boundary between

the solid phase (ice) and the

fluid phase (liquid and gas) of

ordinary water substance in

pressure- temperature

coordinates.

Available from the

American Chemical Society,

JPCRD Reprint 477, $10.00

Industrial Fluids

and Chemical

Engineering

Publications

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 K - 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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

59
Industrial Fluids

and Chemical

Engineering

Publications

For Information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

60

An International

Standard Equation of

State for the Thermodynamic Properties

of Refrigerant 123

(2,2-Dichloro-l,l,lTrifluoroethane)

Ben A. Younglove and

Mark O. McLinden.

Journal of Physical and

Chemical Reference Data 23,

731 (1994).

A modified Benedict-WebbRubin (MBWR) equation of

state has been developed for

Refrigerant 123 based on

recently measured

thermodynamic property data

and data available from the

literature. Single-phase

pressure-volume-temperature

{PVT), heat capacity, and

sound speed data, second

virial, vapor pressure, and

saturated liquid and saturated

vapor density data, were used

with multiproperty linear

least squares fitting techniques

to fit the 32 adjustable

coefficients of the MBWR

equation.

Available from the

American Chemical Society,

JPCRD Reprint 480, $18.00
he NIST Materials Data Program provides evaluated

data on phase equilibria, structure and characterization,

and performance for a wide variety of engineering materials.

Several materials performance property databases are now

available, including the new NIST High Temperature

Superconductors Database, a database of evaluated property

data for oxide superconductors. Version 2.0 of the NIST

Structural Ceramics Database contains 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 High Temperature Superconductors

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)

NIST Tribo-Ceramic Materials

Phase Diagrams for Ceramists

SRD Major Publications in Materials Properties

Journal of Phase Equilibria (formerly Bulletin of Alloy

Phase Diagrams)

Binary Alloy Phase Diagrams, 2nd edition

Phase Diagrams for Ceramists

Critical Compilation of Surface Structures Determined

by Ion Scattering Methods

Critical Compilation of Surface Structures Determined

by Surface Extended X-Ray Absorption Fine

Structure (SEXAFS) and Surface Extended Electron

Energy Less Spectroscopy (SEELFS)

61
Materials

Properties

Databases

:

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

62

62. NIST High Temperature

Superconductors Database

R.G. Munro

Ceramics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6127

munro_rg@enh.nist.gov

' I

' he database of materials properties for high temperature

; superconductors provides evaluated property data for

oxide superconductors. The range of materials covers the

many series of compounds derived from the Y-Ba-Cu-O, BiSr-Ca-Cu-O, Tl-Sr-Ca-Cu-O, and La-Cu-O chemical families,

along with numerous other variants of the cuprate and

bismate materials that are known to have superconducting

phases. The materials are described by specification and

characterization information that includes processing details

and chemical compositions. Physical characteristics such as density and crystal structure are given in numeric tables. The

material properties include superconducting characteristics

(Tj., jj.,Hj.i,H^2) etc.), thermal properties (conductivity,

expansion, specific heat) mechanical properties (elasticity,

strength, toughness), and crystallography (cell parameters,

atomic coordinates), methods, procedures, and conditions. In

all cases, the sources of the data (papers published in the years

1987-1993) are fully documented in a comprehensive

bibliography.

The database has a Windows^^ interface. It is available on

31/2" and 51/4" disks.

I.
30. NIST Structural

Ceramics Database

Version 2.0

Materials

Properties

Databases Ronald Munro

Ceramics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6127

munro_rg@enh.nist.gov

IIIlP; ersion 2.0 contains thermal, mechanical, and corrosion

WimiM properties of silicon carbides and silicon nitrides in a self-contained database system. Searches of the data are conducted by means of SCD's powerful combination of

menus, query-by-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-of-the-art property data for both

research and commercial grades of silicon carbides and silicon

nitrides.

Primary properties in the Structural Ceramics Database:

Materials Specification Mechanical Properties

• Name • Elastic Modulus

• Formula • Shear Modulus

• Chemical Composition • Poisson's Ratio

• Fabrication • Flexural Strength

• Physical Properties • Tensile Strength

• Microstructural Information • Compressive Strength

• Processing • Vicker's Hardness

Thermal Properties

• Conductivity

• Diffusivity

• Expansion

• Specific Heat

• Shock Resistance

Knoop Hardness

Fracture Toughness

Fracture Energy

WeibuU Modulus

Creep Exponent

Creep Rate

Creep Activation Energy

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

63
Materials

Properties

Databases

Corrosion Properties

• Oxidation Rate

• Oxidation Activation Energy

• Oxidation Diffusivity

Measurement Methods

• Specimen Preparation

• Apparatus

• Procedures

Bibliography

• Complete Documentation of Data Sources through 1991

This database comes on both Wi" and high and lowdensity disks. It may also be used on Macintosh computers

with PC emulator software.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

64
16. NACE/NIST Corrosion

Performance Databases

Charles Sturrock

Corrosion Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6027

sturrock@enh.nist.gov

orrosion 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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

65
Materials

Properties

Databases John R. Rumble, Jr.

22. NIST Tribomaterials I

(ACTIS) Database

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

rumble@enh.nist.gov

' I' his 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 contacts. This new Version 2.0 includes a new, friendlier data management system (using a sort/eliminate process), along with graphical capability for

either line or X-Y plots using the data of interest to the user.

The database is available in 3^/4" and 5^4" disks.

For information or to order

Phone (301 ) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

66
47. NIST Tribo-Ceramic

Materials Database

John R. Rumble, Jr.

Standard Reference Data Program

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

rumble@enh.nist.gov

Materials

Properties

Databases

"|V T 1ST Tribo-Ceramic Materials Database is the most

^

extensive tribology database on ceramics presently

available. With data gathered from NIST research activities,

selected published data, and national and international roundrobin measurement programs, the database contains almost 370

records covering seven different ceramic materials in 36

combinations. 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.

The database is available on 3Vi" and 5!4" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

67
31. Phase Diagrams for

Ceramists Database

Version 2.0

Materials

Properties

Databases

Stephen Freiman

Phase Diagrams for Ceramists Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6119

freiman@micf. nist. goV

'T"' his PC WindowsTM-based CD-ROM package provides

distributed Phase Diagrams for Ceramists (PDFC). The

software permits searches for diagrams by chemical system,

author, or year of pubhcation. All diagrams from volumes 1-

10, Annual Volumes for 1991-93, and the Superconductor

Monograph in the PDFC series are included. 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,

conversion from mole % to weight % and vice versa. In

addition, all bibliographic references and chemical systems

from volumes of the PDFC series are available.

This database comes on CD-ROM and runs under Microsoft*

Windows^*^ 3.1 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

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

68
Journal of Phase

Equilibria (formerly

the Bulletin of Alloy

Phase Diagrams)

ASM International, Metals

Park, OH.

The Bulletin was retitled in

1991 and 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

Materials

Properties

Publications

Binary Alloy Phase

Diagrams, Second

Edition, 3 vols.

ASM International, Metals

Park, OH.

This is the most complete

reference on alloy phase

information 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

FAX (301) 926-0416

e-maii SRDATA(5)enh. nist.gov

69
Materials

Properties

Publications

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 volumes contain

commentaries and binary,

ternary and higher order

phase diagrams of oxide,

metals-oxide, and metaloxygen systems, halide,

superconductor and other

ceramic systems.

Available from the

American Ceramic Society,

Westerville, OH

(614) 890-4700,

$125.00/vol..

Annual volume $69.00

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

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

70
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

Materials

Properties

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

71

this new category highlights two databases which allow

surface scientists, tribologists, and analytical chemists to

analyze surfaces of materials. The NIST X-Ray Photoelectron

Spectroscopy Database has long been a valuable tool for

determining wear, friction, and resistance to corrosion. The

NIST Surface Structure Database provides 3-dimensional

graphics to allow researchers to analyze quickly the surface

structures of crystal surfaces of the atomic scale.

SRD Surface Structures Databases

NIST Surface Structure

NIST X-Ray Photoelectron Spectroscopy

SRD Surface Structures Publication

Atlas of Surface Structures

73
Surface

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

74

42. NIST Surface

Structure Database

Version 2.0

Philip R. Watson

Department of Chemistry

Oregon State University

Corvallis, OR 97331-4003

(503) 737-2081

watsonp@ccmail.orst.edu

' I' he Surface Structure Database (SSD) is the only

complete critical compilation of reliable crystallographic

information now available on surfaces and interfaces. SSD

brings instant access to detailed text and graphical displays of

about 800 experimentally determined atomic-scale structural

analyses. Using the powerful, yet easy-to-use capabilities of

SSD, scientists in physics, chemistry, and materials science can

quickly and easily find the answer to such questions as:

• what adatom structures on compound semiconductors

have been solved?

• what are the coordinates of the atoms at the CoSi2/SI

interface?

• how many studies on Ag surfaces have appeared since

1980?

• do C-C bond lengths vary in adsorbed hydrocarbons?

• how do different surfaces of SI reconstruct?

• has the Al/GaAs (110) system been studied with LEED?

Searching needed information has been made as painless as possible, and context-sensitive on-line help is available at all

times. Searches involve simply filling in the blanks with each

criterion of interest and clicking the mouse - No arcane and

repetitive search procedures. If you are not sure of the spelling

or would like some suggestions, simply double-click the

mouse to see a list of possibilities for that criterion. You can

search for specific items (e.g.. Si substrate, (111) crystal face,

Al adsorbate), or for classes of materials or structures (e.g. , metallic substrates, molecular adsorbates, reconstructions).
he database provides a wealth of information for each

structure using five data screens:

Summary

Technique

2D Unit Cells

Coordinates

Bonds

full reference and brief summary of the

surface structure

details of sample preparation, experimental

technique, dataset and theoretical analysis

complete description of the bulk and

surface unit cell(s)

scrollable list of coordinates, with error

bars, for surface or interface atoms

scrollable list of important bond lengths

and angles

[ti«l [Riot [Piers [Hlag tL.Sltack tK.Qlanl tOrep utEltiu Iesc)->SSD

The powerful graphics ofSSD allow detailed assessment ofatomic

scale structures ofsurfaces.

Surface

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nist.gov

75
Surface

Databases

A

ny or all of this information can be printed out in a convenient form suitable for reports.

However, SSD is more than a critical compilation of data.

This database contains integrated 3D VGA or EGA color

graphics that allow you to view all surface structures

including:

• rotation, magnification and choice of perspective

• display of atoms as circle, disks, shaded spheres, etc. • color or gray-scale publication-quality Postscript output

• full-color or red/blue stereo modes

• storage and comparison of related structures

• choice of colors for atoms, bonds and background

[Ti«-.] [Riot [PJers [flJag tL.Sltack [K.QlanI t»ircp aCElnu [esc]->SSl)

The data output includes printout ofany numerical and textual

data and on-screen 3-D visualization.

The visualization capabilities of SSD extend beyond display to

interactive analysis of structural relationships - interatomic

distances, bond angles, number and distance of neighbors and

much more.

_ . , . , The database is available in 3 Vi" and 5 Vi" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

76
20. NIST X-Ray Photoelectron

Spectroscopy Database

Version 2.0

Cedric Powell

Surface Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2534

cpowell@enh.nist.gov

"X/" PS gives easy access to photoelectron and Auger spectral

^

data. Resulting from a critical evaluation of the

published literature , 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.

This version contains new data, especially polymers, and

software enhancements to make data searching and display

more convenient and efficient for the user. Pull-down menus

are now available to:

• Initiate searches for the identification of unknown lines • Retrieve data on photoelectron lines (core-level binding

energies). Auger parameters, and doublet splittings for

selected elements

• Retrieve data on chemical shifts for selected elements

based on direct measurements or on calculations with

respect to elemental reference energies

• Initiate searches of the database for selected groups of

elements based on or for specified classes of materials

• Display Wagner plots

• Search for specified fields of the database

In addition, users can sort the displayed data in order to make

the presentation more suitable for their needs. Displayed

information can also be printed.

The database is available on both y/i" and 5^4" disks. It may

also be used on Macintosh computers with PC emulator

software.

Surface

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

77
Surface

Publication

Atlas of Surface

Structures: Volume lA

(1994) Based on the

NIST Surface Structure

Database (SSD)

P.R. Watson, M.A. Van

Hove, and K. Hermann.

Journal of Physical and

Chemical Reference Data

Monograph 5 (1994).

These volumes contain

listings of crystallographic

information on nearly 600

surface structures contained in

the NIST Surface Structure

Database (SSD). Prefaced by

explanatory text and

combined with computergenerated views of the

surface, the listings include

references, statements on

experimental and theoretical

methods used, bulk and

surface unit cells, and a complete list of atomic

coordinates.

Available from the

American Chemical Society

$145.00

Journal ol Physical and

Chemical

Reference Data

Monograph No.

Atlas of Surface Structures:

Volume 1A

Based on the NIST Surface Structure Database (SSD)

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

78
"NT 1ST has a long history as the source for rehable

^ 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 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

important collection of reference data developed for Soviet

rocket-space technology is now readily accessible with

thermodynamic properties of nearly 2300 compounds.

NIST thermochemical databases are available both in

convenient PC formats and as online systems.

79
Thermodynamics

Thermochemistry

SRD Thermochemical Databases

NIST Critically Selected Stability Constants of

Metal Complexes

NIST Chemical Thermodynamics

NIST JANAF Thermochemical Tables

DIPPR* Data Compilation of Pure Compound

Properties

DIPPR* Data Compilation Access Program II -

Student DIPPR*

NIST Positive Ion Energetics with Structures and

Properties Software and NIST Negative Ion Energetics

NIST Estimation of the Thermodynamic Properties for

Organic Compounds

NIST Mohen Saks

NIST JANAF Thermochemical Tables - Shomate Coefficients

NIST JANAF Thermochemical Tables - NASA-Lewis Coefficients

DIPPRVNIST Activity and Osmotic Coefficients in

Aqueous Solutions Database

NIST ITS-90 Thermocouple Database

SRD Major Publications in Thermochemistry

JANAF Thermochemical Tables

Gas-Phase Ion and Neutral Thermochemistry

Physical and Thermodynamic Properties of Pure

Chemicals

Thermodynamic Properties of Individual Substances

Thermodynamic Properties of the Group lA Elements

Thermodynamic Properties of the Group IIA Elements

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

80
46. NIST Critically Selected Stability

Constants of Metal Complexes Database

A.E. Martell

Department of Chemistry

Texas A&M University

College Station, TX 77843-3255

(409) 845-2011

This significant database provides comprehensive

coverage of interactions for aqueous systems of organic

and inorganic Hgands with protons and various metal ions.

Based on the six-volume Critical Stability Constants by

Martell and Smith, the data in this database have been

thoroughly reexamined and critically evaluated and new

material added. It enables quick location of a needed

equilibrium constant or associated heat of reaction with

complete references. Every ligand possesses a structural

formula for quick identification. The database has the

following features:

For nearly 4000 ligands:

• metal stability constants and related equilibrium

constants

• thermodynamic constants

• a complete bibliography

• structural formulas

• empirical formulas and type of ligand

• protonation constants under specified conditions of

temperature and ionic strength

• heats of protonation

• entropies of protonation

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 31/2" and 51/4" disks. It may also be

used on Macintosh computers with PC emulator software.

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

81
Thermodynamic

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nlst.gov

82

2. NIST Chemical

Thermodynamics

Database

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

' i' his database contains recommended values for selected

thermodynamic properties of more than 15,000 inorganic

substances and organic substances containing only one or two

carbon atoms. 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 . 1 5 K) - H°(0 K)

• heat capacity at constant pressure

• entropy

Properties at OK

• enthalpy of formation

The data files are available on diskette, and online through

STN and CIS.
13. NIST JANAF

Thermochemical Tables

Database

/

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

The NIST 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 singlephase and multi-phase tables for the crystal, liquid, and ideal

gas multi-phase stages. The properties tabulated are heat

capacity, entropy, Gibbs energy function, enthalpy, enthalpy

of formation, Gibbs energy of formation, and the logarithm

of the equilibrium constant for formation of each compound

from the elements in their standard reference states. This

database is consistent with the Third Edition of the JANAF

Thermochemical Tables published as Supplement No. 1 to

Volume 14 of the Journal of Physical and Chemical Reference

Data.

The data files are available on y/i" and SVi" disks. It is also

currently available online through STN.

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

83
Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

84

1 1 . 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

rpd@psuvm.psu.edu

' I he 1995 version of the DIPPR* database contains data on

39 properties for 1,458 chemicals of high industrial

priority. Thermodynamic, physical, transport, and

flammability property data 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 singlevalued property constants and for 13 properties from

correlation coefficients as functions of temperature. The

database also includes estimates of the accuracy of each

property value and references to the sources of measured or

predicted data that 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.

The Design Institute for Physical Property Data and the acronym DIPPR' are registered

trademarks of the American Institute of Chemical Engineers (AIChE).
11A. DIPPR® Data Compilation Access

Program II - Student DIPPR* Database

he student version of NIST Standard Reference Database

1 1 - 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).

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

85
Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

86

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 (fohns Hopkins Univ.)

' I' his database provides rapid access to experimental data

for ionization 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 onscreen 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," J. 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 3Vi" and 5V4" disks.
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 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 "GasPhase Ion and Neutral Thermochemistry," J. Phys. Chem.

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

to that publication, subsequent data appearing through

approximately the end of 1991, plus some additional data

from 1992.

The database is available on 3Vi" and 514" disks.

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

87
Therniodyoamic

. and ,. Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

88

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

^

j

* his 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; 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. 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 31/2" or 51/4" disks. It may also be

used on Macintosh computers with PC emulator software.
27. NIST Molten Salts

Database

Single Salts and Mixtures

Database

Version 2.0

Thermodynamic

and

Thermochemical

Databases

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

properties of inorganic salts in the molten state. As the

culmination of a long-term data evaluation project at Rensselaer Polytechnic Institute, this database allows

calculation of the following properties of approximately 320

single-salts and 4,000 multi-component systems (primarily

binary).

• density

• surface tension

• viscosity

• electrical conductance

Not all properties are given for all salts. Data can be extracted

by chemical formula search or via a browse routine. For the

salt system searched, results displayed are: • temperature range of validity

• correlation equation

• accuracy estimates and reliability statements

A calculation routine lists properties at a single temperature or

over a range of temperatures and does units conversion. This

database is available on y/i" and 5%" disks. It can also be used

on Macintosh computers with PC emulator software.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

89
Thermodynamic

arid

Thermochemical

Databases

50. NISTJANAF

Thermochemical Tables - Shomate Coefficients

Database

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

' I' his 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, 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 + cT^ + eT^ + d/T.

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 K - 1000 K and 1000 K - 6000 K. The selected coefficients

can be written to a file for use with the PEP program.

This database is available in both DOS and WindowsTM

versions and is available on 3Vi" and disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

90
51.NISTJANAF

Thermochemical Tables - NASA-Lewis Coefficients

Database

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

* I* his database is a representation on the JANAF

Thermochemical Tables in an equation format

consistent with use in the NASA-Lewis 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:

Cp = a bT -H cT2 + dT^ + er.

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 K - 1000 K and 1000 K - 6000 K. The selected

coefficients can be written to a file for use with the CEC

program.

This database is available on 3Vi" and diskettes.

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nlst.gov

91
Thermodynamic

chemical

ibases

44. DIPPRVNIST Activity

and Osmotic Coefficients in

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

he DIPPRVNIST Activity and Osmotic Coefficients in

Aqueous Solutions Database calculates the activity and

osmotic coefficients, the activity of water, and excess Gibbs

energies for single and mixed electrolyte solutions from 25 "C

to 200 °C and concentrations up to 12 molal and higher.

The database contains equation parameters and coefficients for

approximately 350 single electrolytes and a large fraction of

their mixtures. For many of the salts more than one equation

exists in the system, making a total of 900 representations

accessible. Resulting from the well-known DIPPR* Project

861-DIPPR* Electrolyte Database Project, this software

includes the capability to calculate, tabulate, and graphically

display activity coefficients of solutes and the osmotic

coefficient of the solvent for aqueous solutions of pure and

mixed electrolytes. The database permits several different

modes of output, single points, tables or plots.

The database is available in 3V2" and 514" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

92
60. NIST ITS-90

Thermocouple Database

Dean Ripple

Process Measurements Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4801

deanr@tiber.nist.gov

^ I' his database fully reproduces the tables of NIST

Monograph 175, "Temperature-Electromotive Force

Reference Functions and Tables for the Letter-Designated

Thermocouple Types Based on the ITS-90," by Burns,

Scroger, Strouse, Croarkin, and Guthrie. These reference

functions have been adopted as standards by the American

Society for Testing and Materials and the International

Electrotechnical Committee. All temperatures in the database

are given on the International Temperature Scale of 1990

(ITS-90).

Features of the database include:

• creation of tables with temperature as a function of

voltage or voltage as a function of temperature

• interactive calculations at temperature or emf values

selected by the user

• conversion of temperature or electromotive force

data from a computer file • calculations using customized thermocouple

functions supplied by the user

• flexible units conversion

• output of reference function coefficients in a choice

of units

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

Thermodynamic

and

Thermochemical

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

93
r

Thermodynamic

and

Thermochemical

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

94

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).

Gas-Phase ton and Neutral Thermochemistry

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).

These updated volumes

contain thermodynamic

properties for more than

1,800 substances over a wide

temperature range. All tables

are in SI units and the

notation has been made

consistent with current

international

recommendations. There are single-phase and multi-phase

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

$260.00

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 gasphase acidities of

approximately 3,000 species.

The thermochemistry of the

related neutral species is also

provided.

Available from the

American Chemical Society

$140.00
Physical and

Thermodynamic

Properties of

Pure Chemicals

T.E. Daubert and

R.P. Danner.

Taylor and Francis,

Bristol, PA, 1989.

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

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)*.

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.

Supplement 2 provides data on 191

additional chemicals.

Supplement 3 contains data on 72

additional chemicals.

Supplement 4 contains data on 67

additional chemicals.

Supplement 5 contains data on 54

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

Supplement 5, 54 chemicals, 1995

$140.00

Thermodynamic

and

Thermochemical

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

95
Thermodynamic

and

Thermochemical

iications

For Information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

96

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.

Thermodynamic

Properties of the

Group lA Elements

C.B. Alcock, M.W. Chase,

and V.P. Itkin.

Journal of Physical and

Chemical Reference Data 23,

385 (1994).

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

This review describes

thermodynamic properties of

condensed phases of the alkali

metal except francium. The

properties included are: heat

capacities from 0 K to 1600 K,

temperatures and enthalpies

of fusion and martensitic

transformation in Li and Na,

Debye temperature and

electronic heat capacity

coefficient at absolute zero

temperature.

Available from the

American Chemical Society,

JPCRD Reprint 474, $24.00
Thermodynamic

Properties of the

Group IIA Elements

C.B. Alcock, M.W. Chase,

and V. Itkin

Journal of Physical and

Chemical Reference Data 22,

1 (1993).

The thermodynamic

properties of the alkaline

earth metals in the condensed

state have been critically

reassessed, and recommended

values for all of the relevant

thermodynamic properties are given. Properties considered

are: temperatures and

enthalpies of phase

transformations and fusion,

heat capacities from 0 K to

2000 K, the Debye

temperatures, and electronic

heat capacity coefficients at absolute zero temperature.

Available from the

American Chemical Society,

Reprint 447, $20.00

Thermodynamic

and

Thermochemical

Publications

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

97
I

1

I

I

I
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

' I* he 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.

99
special

Databases

NIST 2. NIST Structured Forms Reference Set

of Binary Images (SFRS)

Charles Wilson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

wilson@magi.ncsl.nist.gov

SFRS 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

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

100
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

' j* he 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 is 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 (L6:l 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 5!4" CD-ROM drive with software to read

ISO-9660 format.

NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

101
F

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.njst.gov

102

5. IVTANTHERMO-PC

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

T 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

iI
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 5Vi" and y/i" 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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

103
: Specials;;:-^:;!;

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

104

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

'Tp he 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

L
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.

System requirements are z5Va" CD-ROM drive with software

to read ISO-9660 format.

NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

105
NIST,,

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

106

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@jaguar.ncsl.nist.gov

MPDB contains gray scale and binary images of machineprinted pages. There are 360 digitized pages on three CDROM disks. 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-printed pages. The system

requirements are a CD-ROM drive with software to read ISO9660 format.
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

Bive volumes of the NIST database of mated fingerprint

card pairs have been released. Each volume is 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 CD-ROM requires approximately 630-660

megabytes of storage compressed and 1.0 gigabytes - 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 and 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.

NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

107
NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA(s>enh. nist.gov

108

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

' I' he 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 CDROM containing 2160 images and the last two 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 CDROM 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 Databases 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 SPARC server)

• 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

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

109
NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

110

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

1ST Special Database 14 is being distributed for use in ^ 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.

NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

111
NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nlst.gov

112

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

' I* his database has its roots in the late 1970s when the

-- Reference Materials Service of the Laboratoire Nationale

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: physical properties

conventional properties

chemical composition

molecular composition

• 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 non-U.S. orders, contact Laboratoire National d'Essais,

phone: 33 1 40 43 37 50, FAX: 33 1 40 43 37 37.
16. CHETAH: Chemical

Thermodynamic and Energy

Release Program: Version 7.0

Malcolm W. Chase

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3692

chase@micf.nist.gov

NIST

Special

Databases

CHETAH 7.0 is a unique tool for predicting both

thermochemical properties and certain "reactive

chemical" hazards associated with chemicals and their

reactions. Approved by ASTM's Committee E37 on

Hazardous Potential of Chemicals, CHETAH is designed to

conveniently and accurately calculate properties such as: • heat capacity

• enthalpy

• entropy and

• Gibbs energy of reactions as a function of

temperature.

The output of the "Energy Release Evaluation" option

provides information about the ability of a material to

decompose with violence if subjected to a severe impact. This

significant new release has a number of enhancements,

including the ability to predict the lower flammable limit

(LFL) for a substance and increased user-friendliness.

In addition to its accurate estimation of important

thermochemical properties, CHETAH will have wide utility

in the Reactive Chemicals Evaluation Programs of all personnel responsible for ensuring safe operations at research,

process development or manufacturing sites.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-maii SRDATA@enh.nist.gov

113
special

Databases

The following are some of the functions performed using

CHETAH:

• calculation of the heat of combustion of compound

mixtures

• calculation of the thermochemical properties for

reactions: A„„Cp,A„„H, a„„S, a^„G, logK

• calculation of the thermochemical properties for

compounds: Cp, S, Af H,AfG, log Kf, Gibbs Energyfunction (G-H)/T, H(T)-H(298)

• build compounds from user-entered library groups,

gases or solid crystals

• build crystals from ionic groups

• private thermochemical data (Benson's groups, gases, or

crystals) • classification of a material or mixtures on its ability to

decompose with violence when subjected to severe impact

• classification of mixtures for flammability and estimate

LFL

The database is available on 3V^" and 5Vi" disks.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

114
17. Automatic Link

Establishment (ALE) Clean

Tones for Testing

Interoperability of Federal

NIST

Special

Databases

Standards 1045A and 1046/1

Dave Wortendyke

Institute for Telecommunication Sciences

National Telecommunications and Information

Administration

Boulder, CO 80303-3328

(303) 497-5241

davew@its.bldrdoc.gov

' I' his database is a comprehensive selection of computergenerated audio modem tones for testing the

interoperabihty of Automatic Link EstabHshment (ALE)

High Frequency (HF) radios that have been built to the

Specification of Federal Standards (FED-STD) 1045A and

1046/L The database has been recorded on a single 47 minute

audio compact disc (CD) in 62 tracks. The CD also contains a narrative on the purpose and use of the data, and a set of

calibration tones for aligning the system under test. The

database tones on the CD are perfect representations of the

calls required by the referenced Federal Standards because the

tones were generated in a computer mathematically in the

digital domain. A high density floppy disk is included with

the CD package. It contains instructions and documentation

for each of the test tracks and information on how to perform

the tests.

The ALE Clean Tone Audio CD has the following features:

• introductory and calibration tracks

• nine tracks of SOUNDS with and without noise

• one hundred quick SOUNDS with a variety of

addresses

• ALLCALLS, and selective ALLCALLS

• INDIVIDUAL calls • star NET and GROUP calls

• ANYCALLS and WILDCARD calls

• special purpose calls

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

For information or to order:

115
NIST

Special

Databases

The 3Vi" floppy contains:

• all the protocol files used to generate the ALE audio

modem tones

• the test plan to conduct the interoperability tests

• data log sheets keyed to each track on the CD, to record

the test data

• software to generate ALE audio sound files from the

protocol files • documentation on the entire package and how to use it

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

116
18. NIST Mugshot

Identification Database

Craig Watson

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2208

craig@magi.ncsl.nist.gov

i his database is being distributed for use in development

and testing of automated mugshot identification systems.

The database consists of three CD-ROMs, containing a total

of 3248 images of variable size, compressed with lossless

compression. Each CD-ROM requires approximately 530

megabytes of storage compressed and 1.2 gigabytes

uncompressed (2.2:1 average compression ratio). There are images of 1573 individuals (cases) 1495 male and 78 female.

The database contains both front and side (profile) views

when available. Separating front views and profiles, there are 131 cases with two or more front views and 1418 with only

one front view. Profiles have 89 cases with two or more

profiles and 1268 with only one profile. Cases with both

fronts and profiles have 89 cases with two or more of both

fronts and profiles, 27 with two or more fronts and one

profile, and 1217 with only one front and one profile.

Decompression software, which was written in C on a SUN

workstation is included with the database.

This NIST Special Database has the following features:

• 3248 segmented 8-bit gray scale mugshot images

(varying sizes) of 1573 individuals

• 1333 cases with both front and profile views

• 131 cases with two or more front views and 89 cases with two or more profiles

images scanned at 19.6850 pixels per mm

image format documentation and example software

Suitable for automated mugshot identification research, the

database can be used for:

• algorithm development

• system training and testing

The system requirements are a CD-ROM drive with software

to read ISO-9660 format and the ability to compile C source

code written on a SUN workstation.

NIST

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

117
NIST;!!

Special

Databases

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

118

19. NIST Handprinted Forms

and Characters Database

Patrick Grother

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 974-4157

patrick@magi.ncsl.nist.gov

Special Database 19 contains NIST's entire corpus of

training materials for handprinted document and character

recognition. It publishes Handprinted Sample Forms from

3600 writers, 810,000 character images isolated from their

forms, ground truth classifications for those images, reference

forms for further data collection, and software utilities for

image management and handling. It supersedes NIST Special

Databases 3 and 7.

The features of this database are:

• "Final" accumulation of NIST's handprinted sample

data

• Full-page HSF forms from 3600 writers

• Separate digit, upper and lower case, and free text fields • Over 800,000 images with hand-checked classifications

• Binary images scanned at 11.8 dots per mm (300 dpi)

• Updated CCITT IV Compression Source Code

• Database management utilities

The database is NIST's largest and probably final release of

images intended for handprinted document processing and

OCR research. The full-page images are the default input to the

NISTFORM-BASED HANDPRINTRECOGNITION SYSTEM,

a public domain release of end-to-end recognition software.

The images of Special Database 19 form a superset of the

images of two previous releases: NIST Databases 3 and 7,

which are now discontinued.

Special Database 19 is available as a 5.25 inch CD-ROM in the

ISO-9660 format.
20. NIST Scientific and

Technical Document Database

Patrick Grother

Advanced Systems Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-4157

patrick@magi.ncsl.nist.gov

Special Database 20 contains 23,468 high resolution binary

images obtained from copyright-expired scientific and

technical journals and books. The images contain a very rich

set of graphic elements such as graphs, tables, equations, two

column text, maps, pictures, footnotes, annotations, and

arrays of such elements. No ground truthing or original

typesetting information is available. The images contain

predominantly machine-printed English, although three

French and German documents are included.

The features of the database are: • 104 articles, books and journals

• 23,468 full page binary images

• high resolution 15.75 dots per mm (400 dpi)

• 4 compact discs each containing about 500 Mb

• updated CCITT IV Compression Source Code

• a structural statistics file for each image

• page rotation estimates

• software utilities

NIST

Special

Databases

The database is available as a four 5 Vi" CD-ROM set in the

ISO 9660 format.

For information or to order:

Phone (301) 975-2208

FAX (301) 926-0416

e-mail SRDATA@enh.nist.gov

119

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

I his software was used to score the resuhs 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

CD

o

rD

121

Nisr Standard Reference Data

order/<

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

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

Reference Data Program. Special multiple pricing is available.

Name

Company

Address

City, State, Zip, Country.

I would like more information on the databases checked.

1^ I am ordering the databases checked. I am enclosing a check or purchase order

payable to the National Institute of Standards and Technology. (Please indicate

the media you prefer, e.g., HD disks, CD-ROM, etc.

I am charging to VISA or MasterCard

Number _ Expiration Date

Page Price

Ql 1. NIST/EPA/NIH Mass Spectral

ASCII Version 7 $1,290

m lA. NIST/EPA/NIH Mass Spectral

PC Version 4.5 (with interactive software) 8 disk -$1,290

CD-ROM -$1,200

lA. NIST/EPA/NIH Mass Spectral

Version 1.0 for Windows (with interactive software) 10 disk - $1,290

CD-ROM - $1,200

2. NIST Chemical Thermodynamics 82 $200

123
Nisr Standard Reference Data

Page

3 . NIST Crystal Data Identification File 34

Available from the JCPDS, Newtown Square Corporate Campus

12 Campus Blvd., Newtown Square, PA 19073-3273. (610) 325-9810.

Price

$2,500

^ill 4. NIST Thermophysical Properties of Hydrocarbon

Mixtures 53 $400

7. NIST Electron and Positron Stopping Powers of

Materials 20 $200

8. NIST X-Ray and Gamma-Ray Attenuation

CocflTicients and Cross Seaions 21 $200

1 0 . NIST Thermophysical Properties of Water 55 $200

[jJl

II. DIPPR® Data Compilation of Pure Compound

Properties Version 1 0.0 84 $4,900

IIA. DIPPR® Data Compilation Access Program n

Student DIPPR® 85 $75

12. NIST Thermophysical Properties of Pure Fluids

Version 4.0

[J^ without Source Code

with Source Code

49 $415

$550

1 3 . NIST JANAF Thermochemical Tables

14. NIST Mixture Property Program

Discount available to CPA members.

83

54

15. NIST/Sandia/ICDD Electron Diffraction 35

Available from the JCPDS-International Centre for Diffraction Data,

Newtown Square Corporate Campus, 12 Campus Blvd., Newtown

Square, PA 19073-3273. (610) 325-9810.

$200

$300

$3,000

4

16. NACE/NIST Corrosion Performance

Available from NACE, P.O. Box 218340,

Houston, TX 77218. (713) 492-0535

COR*SURI

COR*SUR2

65

65

$270

$240

124
'^'sr Standard Reference Data

Page Price

yi 17. NIST Chemical Kinetics

Version 6.0 40 $390

Ql 18. NIST Estimation of tlic Tiicrmodynamic Properties

for Organic Compounds at 298.15 K

Version 2.0 88 $100

19A&B. NIST Positive Ion Energetics with Structures and

Properties Software & NIST Negative Ion Energetics 86 $390

20. NIST X-Ray Photoelearon Spectroscopy

Version 2.o' 77 $495

21. NIST/NASA/CARB Biological Macromolecule

Crystallization

Version 3.0 30 $340

[Jj 22. NIST Tribomaterials I ( ACTIS) Database 66 $250

23. NIST Thermodynamic Properties of

Refrigerants and Refrigerant Mixtures

Version 5.0

25. NIST Structures and Properties

Database and Estimation Program

51 $465

36 $390

Ql 26. NIST Vibrational Electronic Energy Levels of

Small Polyatomic Transient Moleailes

Version 4.0 23 $250

27. NIST Molten Salts

Version 2.0 89 $150

125
Standard Reference Data

Page Price

30. NIST Structural Ceramics

Version 2.0 63 $300

31. Phase Diagrams for Ceramists

Version 2.0 68 $1000

Available from the American Ceramic Society, 735 Ceramic Place, Westerville, OH 43081. (614) 890-4700.

34. Lipid Thermotropic Phase Transitions

Database (LIP1DAT2) 31 $180

35. NIST/EPA Gas Phase Infrared 14 $41S

JCAMP Format 14 $150

36. NIST/NIH Desktop Spectrum Analyzer

Program and X-Ray Database

Version 2.0 12 $815

38. NIST Spectroscopic Properties of Atoms

& Atomic Ions 18 $190;

39. NIST Wavenumber CaUbration Tables 19 $165

40. NDRL/NIST Solution Kinetics

Version 2.0 42 $265

41. PICT/NIST Heat Capacities of Liquid Hydrocarbons 57 $150

42. NIST Surface Structure

Version 2.0 74 $390:

44. DIPPR®/NIST Activity and Osmotic Coefficients

in Aqueous Solutions 92 $90

126
Nisr Standard Reference Data

Page Price

45. GRI/NIST Orifice Meter Discharge Coefficient 58 $200

^tJI 46. NIST Critically Selected Constants of Metal

Complexes 81 $240

[j^ 47. NIST Tribo-Ceramic Materials

Version 1.1 67 $250

4

49. CYCLE_D:NIST Vapor Compression

Cycle Design Program 48 $390

50. NIST JANAF Thermochemical Tables -

Shomate Coefficients Database 90 $240

51. NIST JANAF Thermochemical Tables - NASA-Lewis Coefficients 91 $240

60. ITS-90 Thermocouple Database 93 $215

61. NIST Database for Atomic Spectroscopy 24 $215

62. NIST High Temperature Superconductors 62 $265

C~j| 64. NIST Elastic-Electron-Scattering Cross-Section 22 $190

66. NIST Form Factor, Attenuation, & Scattering

Tables 20 $165

127
Nisr Standard Reference Data

NIST SPECIAL DATABASES

Page Price

Special Database 1. NIST Binary Images of Printed

Digits, Alphas, and Text 99 $895

Special Database 2. NIST Stmcmred Forms Reference

Set of Binary Images (SFRS) 100 $250

Special Database 4

NIST 8-Bit Gray Scale Images of Fingerprint

Image Groups 101 $250

Special Database 5

D/TANTHERMO-PC 102 $950

Special Database 6

NIST Structured Forms Reference

Set of Binary Images E 104 $250

Special Database 8

NIST Machine-Print Database of Gray

Scale and Binary Images 106 $1895?

Special Database 9

NIST 8-Bit Gray Scale Images of Mated 107 $750

Fingerprint Card Pairs (Vols. 1-5) Each

Special Database 10

NIST Supplemental Fingerprint Card Data 108 $750

Special Database 14

NIST Mated Fingerprint Card Pairs 2 110 $750

Special Database 15.

COMAR: International Databank on

Reference Materials 112 $190

Non-US Orders :Laboratoire Nat. D'Essais 33 1 40 43 37 50

128
Nisr Standard Reference Data

Page Price

Special Database 16.

CHETAH: Chemical Thermodynamic and

Energy Release Program (Version 7.0) II3 $359

Special Database 17

Automatic Link Establishment (ALE) Clean Tones

for Testing Interoperability of Federal Standards 1045

A

& 1046/1 im^^^^^^_^^^^^^^. $50

Special Database 18.

NIST Mugshot Identification

Database (MID) ny $750

Special Database 19

NIST Handprinted Forms and Characters

Database 118 $395!

Special Database 20

NIST Scientific and Technical Document

Database 119 $1000

NIST SPECIAL SOFTWARE

Special Software 1. NIST Scoring Package

Release 1.0 121 $1150

Standard Reference Data
Nisr Standard Reference Data

Place orders by mail, FAX or E-Mail.

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

130
standard Reference

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 1300 SRMs

in 29 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
CAUS8ATIOM SERVICES

USERS GUIDE

The National Institute of Standards and Technology (NIST) Calibration

Services Users Guide provides detailed descriptions of currently available

NIST calibration services, measurement assurance programs, and special-test

services. The following measurement areas are covered: (1) dimensional; (2)

mechanical, including flow, acoustic and ultrasonic; (3) thermodynamic; (4)

optical radiation; (5) ionizing radiation; and (6) electromagnetic, including

dc, ac, rf, and microwave. A separate Fee Schedule is issued annually,

providing current prices for the services offered, updates on

points-of-contact, and information on measurement seminars.

The physical measurement services of the National Institute of Standards and

Technology (NIST) are designed to help the makers and users of precision

instruments achieve the highest possible levels of measurement quality and

productivity. The hundreds of individual services you will find listed and

described in this Users Guide constitute the highest order calibration

services available in the United States. They directly link a customer's

precision equipment or transfer standards to national measurement

standards. These services are offered to public and private organizations and

individuals alike.

This Users Guide is designed to make the task of selecting and ordering an

appropriate calibration service as quick and easy as possible. Nevertheless,

questions will arise. When they do, we urge you to call or write for immediate

clarification. Address general questions and lengthy inquiries to:

Calibration Program

National Institute of Standards and Technology

Building 411, Room A1 04

Gaithersburg, MD 20899-0001

(301) 975-2002(VOICE)/ (301) 976-2884(FAX)

CALIBRATIONS@ENH.NIST.GOV(E-MAIL)
SRD

Databases

Available

on the

STN

Network

• 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

do CAS

2540 Oientangy River Rd.

P.O. Box 3012

Columbus OH 43210-0012

Telephone: 800-848-6538

Telex: 6 842 086 CHMAB

Internet: help@cas.org

STN Europe

STN International

do FIZ Karlsruhe

Postfach 2465

76012 Karlsruhe 1 Germany

Telephone: ( + 49) 7247/808-131

Telex: 17724710 +

STN Australia

CSIRO Information Resources Unit

314 Albert St., E. Melbourne

Victoria, 3002

Australia

Telephone: (03) 418 7253

Telex: AA 302236

STN Japan

STN International

do JICST

5-2, Nagatacho 2-chome

Chiyoda-ku, Tokyo 100

Japan

Telephone: ( + 8 1 ) 03-358 1 -64 1

1

Telex: 02223604 JICST



Periodical

Journal ofResearch of the National Institute ofStandards and Technology—RapoTXa

NIST research and development in those disciplines of the physical and engineering sciences in which the Institute is active. These include physics, chemistry, engineering, mathematics, and

computer sciences. Papers cover a broad range of subjects, with major emphasis on measurement

methodology and the basic technology underlying standardization. Also included from time to time

are survey articles on topics closely related to the Institute's technical and scientific programs. Issued

six times a year.

Nonperiodicals

Monographs—^Major contributions to the technical literature on various subjects related to the

Institute's scientific and technical activities. Handbooks—Recommended codes of engineering and industrial practice (including safety codes)

developed in cooperation with industries, professional organizations, and regulatory bodies.

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

reports and other special publications appropriate to 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 Reference 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 20036.

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 as a supplement

to the activities of the private sector standardizing organizations.

Consumer Information Series—Practical information, based on NIST research and experience,

covering areas of interest to the consumer. Easily understandable language and illustrations provide

useful background knowledge for shopping in today's technological marketplace.

Order the above NISTPublicationsfrom: Superintendent ofDocuments, 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 (FIPS PZ7fi)—Publications in

this series collectively constitute the Federal Information Processing Standards Register. Tiie Register

serves as the official source of information in the Federal government regarding standards issued hy

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 PR 12315, dated May

11, 1973) and Part 6 of Title 15 CFR (Code of Federal Regulations).

NITS Interagency Reports (NISTIR)—A special series of interim or final reports on work

performed by NIST for outside sponsors (both Government and non-government). In general, initial

distribution is handled by the sponsor; public distribution is by the National Technical Information

Service, Spnngfield, VA 22l6l, in paper copy or microfiche form.
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