NIST STANDARD REFERENCE DATA PRODt

Reliable Evaluated Data for

Global Proble

C.2

U.S. DEPARTMENT OF COMMERCE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY
NATIONAL INSTITUTE OF STANDARDS &

TECHNOLOGY

Research Information Center

Gaithersburg, MD 20899

DATE DUE

Demco, Inc 38-293
@c/co

NIST Special Publication 782, 1992 Edition

Malcolm W. Chase and Joan C. Sauerwein, Editors

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

February 1992

Supersedes NIST Special Publication 782, 1991 Edition

U.S. DEPARTMENT OF COMMERCE

Robert A. Mosbacher, Secretary

Technology Administration

Robert M. White, Under Secretary for Technology

National Institute of Standards and Technology

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

and Technology Washington: 1992

Special Publication 782,

1992 Edition

Natl. Inst. Stand. Technol.

Spec. Publ. 782, 1992 Ed.

68 pages (Feb. 1992)

CODEN: NSPUE2

For sale by the Superintendent

of Documents

U.S. Government Printing Office

Washington, DC 20402
ACKNOWLEDGMENTS

The editors would like to acknowledge Cheryl E. Williams for the electronic typesetting of

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

photography.

iii
ABSTRACT AND KEY WORDS

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

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

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

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

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

compilations have been subdivided into eight categories. Prices and ordering information are

located at the back of the document.

Key words: atomic physics; chemistry; compilations; databases; evaluated data; materials;

numeric data

iv
PREFACE

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

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

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

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

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

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

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

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

policy of Congress to make reliable reference data 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

twenty-eight years. Standard reference data has 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 is

even more accessible and

will play an even more

critical role in the future.

With this, the third annual

Standard Reference Data

Products Catalog, we hope

to make the scientific

community more aware of

our highly evaluated, high

quality data in all of its

many forms.

The SRD Program provides evaluated data which are vital to

industry.

v

TABLE OF CONTENTS

ACKNOWLEDGMENTS iii

ABSTRACT AND KEY WORDS iv

PREFACE v

INTRODUCTION 1

STANDARD REFERENCE DATABASES 4

DATABASES AND PUBLICATIONS

Analytical Chemistry 7

Atomic Physics 17

Biotechnology 23

Chemical Kinetics 26

Materials Properties 31

Molecular Structure and Spectroscopy 37

Thermodynamics and Thermochemistry 40

Thermophysical Properties of Fluids 52

NIST Special Databases 58

ORDER FORM 61

vii

INTRODUCTION

The NIST Standard Reference Data (SRD) Program provides reliable, well-documented

reference data to scientists and engineers for use in technical problem solving, research, and

development.

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

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

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

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

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

outputs are widely distributed as publications and computer-readable databases.

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

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

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

other government programs.

The Standard Reference Data booth appears at many scientific

conferences and meetings.

1
The activities concentrate in the following disciplines:

Analytical Chemistry — mass spectral, surface analysis, crystallographic, and electron

diffraction data for chemical identification.

Atomic Physics — atomic energy levels, transition probabilities and collision data used for

diagnostics, wavelengths, and modeling.

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

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

Chemical Kinetics — rate data on gas-phase reactions.

Materials Properties — structure and characterization of materials, performance

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

Molecular Structure and Spectroscopy — evaluated molecular data at microwave and

infrared frequencies and, for transient molecules, vibrational and electronic energy levels.

Thermodynamics and Thermochemistry — reliable, widely-used tables of organic and

inorganic species.

Thermophysical Properties of Fluids — thermophysical and transport properties of

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

2
The data collections resulting from this work are disseminated in different ways:

National Standard Reference Database Series — Databases on diskettes, magnetic

tapes, and online systems.

Journal of Physical and Chemical Reference Data — A bimonthly Journal

published jointly with the American Chemical Society and the American Institute of Physics.

Other publications — Journal and books published with technical society and private

publishers.

The Standard Reference

Data Distribution Group

(I to r) Cheryl Williams,

Joan Sauerwein, and

Sherena Johnson, market

and distribute SRD

databases.

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

information on SRD databases, please contact:

Joan Sauerwein

Standard Reference Data

National Institute of Standards and Technology

Bldg. 221/Room A320

Gaithersburg, MD 20899

(301) 975-2208

879-2208 (FTS)

(301) 926-0416 (FAX)

3
STANDARD REFERENCE DATABASES

ANALYTICAL CHEMISTRY

NIST/EPA/NIH Mass Spectral

NIST/EPA/NIH Mass Spectral: PC Version

NIST Mass Spectral Database of Common Compounds

NIST Crystal Data Identification

NIST/Sandia/ICDD Electron Diffraction

NIST X-Ray Photoelectron Spectroscopy

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

The SRD Data Systems

Development Group

(seated I to r) Phoebe

Fagan, Shari Young,

(standing I to r) Dorothy

Bickham, Gerry Dalton,

and Mary Dal-Favero,

programmers of SRD

databases.

ATOMIC PHYSICS

NIST Electron and Positron Stopping Powers of Materials

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

NIST Atomic Transition Probabilities Data Files

NIST Spectroscopic Properties of Atoms and Atomic Ions

4
STANDARD REFERENCE DATABASES (continued)

BIOTECHNOLOGY

NIST/CARB Biological Macromolecule Crystallization

NIST Lipid Thermotopic Phase Transition

CHEMICAL KINETICS

NIST Chemical Kinetics

MATERIALS PROPERTIES

NACE/NIST Corrosion Performance

NIST Tribomaterials I (ACTIS)

NIST Structural Ceramics

Phase Diagrams for Ceramists

MOLECULAR STRUCTURES AND SPECTROSCOPY

NIST Vibrational Electronic Energy Levels of Small Polyatomic Transient Molecules

THERMODYNAMICS AND THERMOCHEMISTRY

NIST Chemical Thermodynamics

DIPPR Data Compilation of Pure Compound Properties

Student Version of DIPPR Data Compilation of Pure Compound Properties

NIST JANAF Thermochemical Tables

NIST Estimation of Thermodynamic Properties for Organic Compounds at 298.15 K

Part I. Hydrocarbons

NIST Positive and Negative Ion Energetics

NIST Structures and Properties Database and Estimation Program

NIST Molten Salts

NIST Thermodynamic Properties of the Elements

5
STANDARD REFERENCE DATABASES (continued)

THERMOPHYSICAL PROPERTIES OF FLUIDS

NIST Thermophysical Properties of Hydrocarbon Mixtures

NIST Thermophysical Properties of Water

NIST Thermophysical Properties of Fluids

NIST Mixture Property Program

NIST Thermodynamic Properties of Refrigerants and Refrigerant Mixtures

NIST Special Databases

NIST Binary Images of Printed Digits, Alphas, and Text

NIST Structured Forms Reference Set of Binary Images

6
ANALYTICAL CHEMISTRY

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

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

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

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

diffraction.

To reach the greatest possible audience, the data collections are offered in several formats:

as PC diskettes, on magnetic tape for inclusion in in-house laboratory systems, as incorporated into instruments themselves, and via online database systems.

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

appropriate, duplicate measurements have been included for completeness. All the databases

are updated on a regular basis. The PC diskette versions of these databases include easy-touse interfaces that can be mastered quickly and without having to resort to large manuals.

The N1ST/EPA/NIH Mass Spectral Database continues to reach an ever-widening audience

as it is improved and expanded and stands alone as the only database which fulfills EPA

requirements for use in characterizing "tentatively identified compounds." This year it has

undergone a major evaluation assessment program with an emphasis on including only the

highest quality spectra in the database.

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

performs rapid yet detailed generation, interpretation, and analysis of x-ray spectra and is

creating great interest in the microbeam analytical community.

7
SRD Analytical Chemistry Databases

Mass Spectra

NIST/EPA/NIH Mass Spectral Database

NIST/EPA/NIH Mass Spectral Database: PC Version

NIST Mass Spectral Database of Common Compounds

Surface Data

NIST X-Ray Photoelectron Spectroscopy Database

Diffraction Data

NIST/Sandia/ICDD Electron Diffraction Database

NIST Crystal Data Identification

Spectrum Analysis

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

SRD Major Publications in Analytical Chemistry

The Wiley/NBS Registry of Mass Spectral Data

Crystal Data Determinative Tables (6 vols.)

Elemental and Interplanar Spacing Index

8
ANALYTICAL CHEMISTRY DATABASES

1. NIST/EPA/NIH Mass Spectral Database

1992 Version

Sharon G. Lias

Mass Spectrometry Data Center

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2562

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

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

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

Structures are included for 97 percent of the spectra. Categories of substances identified are

steroids, alkaloids, drugs, derivatives, amino acids, metals, carbohydrates, fatty acids and

lipids, pesticides, and primary pollutants. This is the only database which fulfills EPA

requirements for use in characterizing "tentatively identified compounds."

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

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

with replicate spectra.

This database is available as a magnetic tape, both in an ASCII and a Binary Version. It is

widely used in the mass spectrometers of many commercial instrument manufacturers.

To order JPCRD issues, reprints, or monographs:

Call (202) 872-4405

9
1A. NIST/EPA/NIH Mass Spectral Database

PC Version 4.0

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2505

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

1987. Version 2.0 was released in December 1988, and Version 3.0 was released in June

1990. The new Version 4.0 consists of well over 60,000 electron ionization mass spectra

(with structures for almost all compounds), various index files for rapid data retrieval, and

related software for searching the database in various ways. A quickly-learned interface

allows the database to be searched by:

i

**]

The 28 Best Speotra and Similarity Indexes (wax = IN).

1

1. 99 Benzoic acid, 2-hy 4. 88 Benzoic acid, 2-h» 7. 73 Benzoic acid, 2-hy

droxy-, l-wethylethy ... droxy-, pentyl eiter droxy-, 3-nethylbuty ...

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

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

3. 81 Benzoic acid, 2-hy ft. 78 Benzoic acid, 2-<a 9. 72 Ethylenediamne. N

droxy-, 2-ne thy 1 prop ... cetyloxy>- -<i«-f luorophenyl >~N, ...

riBfl SCREEN: Enter Is, Examine All , PgDn. Resize, Holy OP «uit

• identification number

• CAS Registry Number

• chemical name

(including tens of

thousands of

alternative names)

• molecular formula

• molecular weight

• any peaks (up to 10

peaks with an intensity

range for each)

• major peaks (up to 3

ordered peaks)

• your spectrum (choose

quick, standard, or

extensive search

options)

• neutral losses

The 1992 version has undergone a major data evaluation

program. Only the highest quality spectra are retained in the

database.

10
Various display features are available:

O

o

masses of major peaks

expand scale

autoscale

dump to laser or dot

matrix printer

difference plots

spectrum scrolling

The new version has well

over 60,000 electron

ionization mass spectra;

almost all compounds have

structures included.

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

identifying spectra of unknown compounds. Regular and frequent updates are planned. It comes on both 5

14 " and Vh n high density diskettes. It can also be used on Macintosh

computers which have a PC emulator program. A CD ROM version is available from

Aldrich Chemical Company, Inc.

IB. NIST Mass Spectral Database of Common Compounds

Stephen E. Stein

Mass Spectrometry Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

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

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

for the full version. The data set has 10,330 spectra for important commercial compounds,

as well as compounds of environmental or pharmaceutical interest. It comes on both 5

lA

"

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

PC emulator program.

11
36. NIST/NIH Desktop Spectrum Analyzer Program

and X-Ray Database

Charles E. Fiori

Surface and Microanalysis

Sciences Division

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-3926

This computer program performs rapid yet detailed generation, interpretation, and analysis of

x-ray spectra.

The program provides all of the usual multichannel analyzer features, including extensive

KLM markers, ten 8192 channel, real-valued, spectrum displays under operator control, and

peak labeling with Siegbahn notation.

The Desktop Spectrum Analyzer and X-Ray Database performs

detailed analysis of a collection of spectra at one's desktop.

12
Some features of the program:

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

be read directly into the program with spectra stored in internal format

• Spreadsheet output

• Conversion of WDS spectra to energy distribution with all DTSA procedures applicable

to resulting spectra. Direct comparison with EDS spectra possible

• Linear and non-linear curve fitting procedures to extract peak intensities

• Qualitative analysis tools to find hidden peaks

• Automatic calibration

• Extensive spectrum calendar

• Extensive use of batch processing to support curve fitting, quantitation, and printing

This database requires a basic Macintosh II class computer.

Contact us for information on new and upcoming databases

(301) 975-2208

13
3. NIST Crystal Data

Alan D. Mighell

Crystal Data and Electron Diffraction Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6254

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

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

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

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

entry has an associated literature reference.

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

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

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

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

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

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

provided with the database.

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

searched interactively via CISTI's online international service. For further information,

please contact International Centre for Diffraction Data, 1661 Park Lane, Swarthmore, PA

19081. Phone: (215) 328-9400.

15. NIST/Sandia/ICDD Electron Diffraction Database

Alan D. Mighell

Crystal Data and Electron Diffraction Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6254

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

The database and associated software permit highly selective identification procedures for

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

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

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

14
The Electron Diffraction Database has been designed to include all the data required to

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

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

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

indicators, references, and other parameters.

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

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

1661 Park Lane, Swarthmore, PA 19081. Phone: (215) 328-9400.

20. NIST X-Ray Photoelectron Spectroscopy Database

Version 2.0

Cedric Powell

Surface Data Center

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2534

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

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

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

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

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

options.

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

lines by matching to all previous measurements.

Each record on the database contains:

• Element and chemical compound, including names and formulas

• Line type, i.e., photoelectron, Auger, Auger parameter, chemical shift, doublet splitting,

other splittings

• Line energy or energy difference

• Experimental details such as calibration, charge reference, and physical state

• Reference citation

This database is available on both and 3V£" high density diskettes. Updates are

regularly scheduled. It can also be used on Macintosh computers which have a PC emulator

program.

15
ANALYTICAL CHEMISTRY PUBLICATIONS

The Wiley/NBS Registry of Mass Spectral Data — F. McLafferty and D. B. Stauffer. Wiley-Interscience,

New York, 1988.

This 7-volume work combines mass spectra from the

NIST/EPA/MSDC Mass Spectral Database and Wiley's

Registry of Mass Spectral Data. It includes spectra of over

112,275 compounds, with structures for over 89,903

compounds. Substance names (CAS and common),

molecular weights, empirical formula, and CAS Registry

Numbers are provided. Spectra are arranged by ascending

molecular weight, elemental composition, and type of

compound. In addition, complete indexing is given.

Available from Wiley-Interscience, New York. (212) 850-

6000, $700.00 (set price)

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

for Diffraction Data, Swarthmore, PA.

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

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

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

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

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

calculated density, name, and literature reference.

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

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

Elemental and Interplanar Spacing Index, International Centre for Diffraction

Data, Swarthmore, PA.

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

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

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

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

electron microscopes.

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

328-9400, $250.00 (set price)

The Wiley/NBS

FrwJ W. McUtferty /

DouglM B. SlauWr

Molecular Wright* 2-196

16
ATOMIC PHYSICS

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

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

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

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

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

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

easy to use.

In recent years, two important databases, one on electron and positron stopping powers and

one on x-ray and gamma-ray attenuation, have become widely used. The first computer file

of NIST Atomic Transition Probability Data has been made available, and this year a new

database on Spectroscopic Properties of Atoms and Atomic Ions is being announced.

The SRD Fundamental Constants Data Center is responsible for work on revision of the

fundamental constants, including release of the latest revision of 1986.

SRD Atomic Databases

NIST Electron and Positron Stopping Powers of Materials

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

NIST Atomic Transition Probabilities Data Files (Scandium through Nickel)

NIST Spectroscopic Properties of Atoms and Atomic Ions

SRD Major Publications in Atomic Data

1986 CODATA Recommended Values of the Fundamental Physical Constants

Atomic Transition Probabilities

Atomic Energy Levels Publications

17
ATOMIC PHYSICS DATABASES

7. NIST Electron and Positron Stopping Powers of Materials

S.M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

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

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

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

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

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

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

can be saved to an external file for future use.

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

which have a PC emulator program.

8. NIST X-Ray and Gamma-Ray Attenuation

Coefficients and Cross Sections

S.M. Seltzer

Photon and Charged Particle Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-5552

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

attenuation coefficients for any substance. An interactive database is provided which enables

the user to obtain data by entering chemical formulas or other measures of 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.

18
The user may request data to be tabulated at the fixed energies stored in the database, or at

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

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

without coherent scattering.

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

which have a PC emulator program.

24. NIST Atomic Transition Probabilities Data Files

(Scandium through Nickel)

Jeffrey Fuhr

Atomic Transition Probabilities Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-3204

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

Transition Probabilities, Scandium Through Manganese" and "Atomic Transition

Probabilities, Iron Through Nickel," which were published as Supplements 3 and 4 to

Volume 17 (1988) of the Journal of Physical and Chemical Reference Data. The diskettes

contain two types of files: the numeric files containing the transition probabilities and related

data and the bibliographic files of references pertaining to the numeric tables. There are

separate numeric and

bibliographic files for each

of the eight elements from

scandium through nickel.

Within each element, the

data files are ordered by

the ionization stage. The

numeric data files are

suitable for direct use by

modeling programs.

This database is available

on both 5 and 3V&"

high and low density

diskettes. It can also be

used on Macintosh

computers which have a

PC emulator program.

Jeffrey Fuhr and Dr. Wolfgang Wiese measure atomic transition

probabilities with a wall-stabilized arc.

19
38. NIST Spectroscopic Properties of Atoms and Atomic Ions

Jean W. Gallagher

Standard Reference Data

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2204

This is an interactive, menu-driven PC database containing wavelengths and ionization

potentials for all neutral elements and the first four stages of ionization. The data originally

appeared in NSRDS-NBS 68 — Wavelengths and Transition Probabilities for Atoms and

Atomic Ions. Part I. Wavelengths. Additional information includes atomic masses, isotopic

abundances, nuclear spins, and dipole and quadrupole moments.

This database comes on both 5*/4" and high and low density diskettes. It can also be

used on Macintosh computers which have a PC emulator program.

ATOMIC PHYSICS PUBLICATIONS

The 1986 CODATA Recommended Values of the Fundamental Physical

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

Reference Data 17, 1795 (1988).

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

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

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

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

values replaces the 1973 set also developed by CODATA.

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

Atomic Transition Probabilities, Scandium Through Manganese — G.A.

Martin, J.R. Fuhr, and W.L. Wiese. Journal of Physical and Chemical Reference Data 17,

Supplement 3 (1988).

Atomic Transition Probabilities, Iron Through Nickel — J.R. Fuhr, G.A.

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

4, (1988).

20
£22

Atomic Transition Probabilities Scandium through Manganese

^ ATP

PubHWiM Oy tn« Anvtcsn Cfwnie*! Soctclr

the kii'.in Buruu W Sltrnlwai

These two supplements to

the Journal of Physical and

Chemical Reference Data

contain almost 18,000

atomic transition

probabilities. With over

1,000 pages of tables and

critical discussion, it is the

first and most

comprehensive reference

source for the transition

probabilities of the eight

Atomic Transition Probabilities

Iron tnrough Nickel

Owe* *se*«

transition metals, scandium

through nickel. The data in

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

location. The tables include spectroscopic classification, wavelengths of the transitions, the

lower and upper energy levels, and their statistical weights. For each line an uncertainty

estimate, the result of careful, critical evaluation, is given.

Both available from the American Chemical Society

U.S. and Canada $65.00 each

Abroad $78.00 each

Atomic Energy Levels of the Iron-Period Elements: Potassium Through

Nickel — J. Sugar and C. Corliss. Journal of Physical and Chemical Reference Data 14,

Supplement 2 (1985).

This supplement is a compilation of atomic energy levels of

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

stages of ionization. The result of a critical evaluation of all gjliterature published through 1985, it gives for each energy

level the position relative to the ground state, configuration,

term designation, J-value, and, where available, the g-value ftS^?4^,!-*" © ' ' ' 7 o potassium through Nickel and the two leading percentages of the eigenvector *

composition in the most appropriate coupling scheme. This

is an invaluable research tool for atomic, molecular, plasma,

and astronomical scientists.

Available from the American Chemical Society © - U.S. and Canada $65.00 each

Abroad $58.00 each

21
Spectral Data and Grotrian Diagrams for Highly Ionized Copper, CuXCu XXIX — Toshizo Shirai, Toshiaki Nakagaki, Yohta Nakai, Jack Sugar, Keishi Ishii,

and Kazuo Mori. Journal of Physical and Chemical Reference Data 20, 1 (1991).

Wavelengths, energy

levels, level classifications, intensities, and

transition probabilities for

the copper spectra Cu X to

Cu XXIX are compiled.

The data are critically

compiled and best results

quoted. Grotrian diagrams

are also presented.

Available from the

American Chemical

Society, Reprint 405,

$10.00

The Atomic Energy Levels Data Center (I to r — William C.

Martin, Arlene Robey, and Jack Sugar) have produced numerous

data compilations on energy levels and spectral lines of atoms and

atomic ions.

Wavelengths and Energy Level Classifications of Magnesium Spectra for

All Stages of Ionization (Mg I through Mg XII) — V. Kaufman and W. C.

Martin. Journal of Physical and Chemical Reference Data 20, 83 (1991).

Wavelengths and their classifications are compiled for the spectra of magnesium. All

classifications have been verified with predictions made by differencing the energy levels. In

addition to the spectra ordered by ionization stage, two finding lists are included.

Available from the American Chemical Society, Reprint 406, $9.00

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

Chemical Reference Data 20 (1991).

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

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

compositions on an element-by-element basis.

Available from the American Chemical Society, Reprint 429

22
BIOTECHNOLOGY

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

field which will prove to be valuable research tools for biochemists. A major new database

on lipids called LIPIDAT is being released, along with an upgrade to the important

NIST/CARB Biological Macromolecule Crystallization Database. Both provide convenient

data sources of existing knowledge and eliminate tedious library time. Regular updates are planned for both.

SRD Biotechnology Databases

NIST/CARB Biological Macromolecule Crystallization

NIST Lipid Thermotopic Phase Transition

Questions on the SRD Program?

(301) 975-2208

23
BIOTECHNOLOGY DATABASES

21. NIST/CARB Biological Macromolecule

Crystallization Database Version 2.0

Gary L. Gilliland

Center for Advanced Research

in Biotechnology

National Institute of Standards

and Technology

9600 Gudelsky Drive

Rockville, MD 20850

(301) 251-2244

The NIST/CARB Crystallization database contains crystallization conditions and unit-cell

parameters of crystals of biological macromolecules which have been reported in the literature. The biological macromolecules include proteins, nucleic acids, protein: protein

complexes, nucleic acid: nucleic acid complexes, protein: nucleic acid complexes, and viruses.

This database provides a convenient method for verification that a particular biological

macromolecule has been crystallized and the details for reproducing the crystallization

procedure. Version 2.0 adds approximately 400 new crystal forms and updates the literature

through 1989.

The general information compiled for each macromolecule includes the name(s), molecular

weight, sub-unit composition, and the presence of prosthetic group(s).

The description of the crystallization procedures consists of the macromolecular

concentration, temperature, pH, and growth time. If there are unique aspects to the

crystallization procedure, they are described in detail. The crystal data include the space

group, unit cell dimensions, Z, crystal density, crystal habit, and size.

This database was developed at the Center for Applied Research in Biotechnology (CARB)

and is available on both 5

lA" and 3Vi" high and low density diskettes. It can also be used on

Macintosh computers which have a PC emulator program.

24
34. NIST Lipid Thermotopic Phase Transition Database

Martin Caffrey

Department of Chemistry

Ohio State University

Columbus, OH 43210-1173

(614) 292-8437

This database, also known as LIPIDAT, is a convenient, sophisticated, and centralized

source of data on one of the most diverse and important groups of molecules. LIPIDAT

provides thermodynamic data on mesomorphic and polymorphic transition temperatures and

enthalpy changes for synthetic and biologically-derived complex polar lipids.

LIPIDAT contains:

• Thermodynamic data

on over 800 lipids —

enthalpies and

transition temperatures

• Complete literature

referencing and list of

authors

• Data for partially and

fully-hydrated lipids

• Data on the effects of

various other additives,

such as proteins,

drugs, etc. • Over 10,000 records

• Bibliographic

information complete

through January 1990

LIPIDAT was developed at Ohio State University and is available on both and 3V£"

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

PC emulator program.

25
CHEMICAL KINETICS

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

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

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

plasmas, and free-radical chemistry.

Recently, a comprehensive, easy-to-use PC database on over 2,000 gas-phase reactions has

been widely distributed allowing scientists quick access to reaction rate data, as well as supporting information. In addition, the Radiation Chemistry Data Center at the University

of Notre Dame provides a biweekly literature current awareness service on kinetics of ions

and free-radicals.

SRD Chemical Kinetics Database

NIST Chemical Kinetics Database

SRD Major Publications in Chemical Kinetics

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

Organic Compounds

Biweekly List of Papers on Radiation Chemistry and Photochemistry

Comments on our databases?

Call us and give your input.

26
CHEMICAL KINETICS DATABASE

17. NIST Chemical Kinetics Database Version 3.0

W. Gary Mallard

Chemical Kinetics Data Center

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2564

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

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

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

available from a given paper. Version 3.0 contains over 16,000 records on over 5,000

reactions and for over 2,800 compounds which are reactants or products.

Arrhenius graphs of rate constants in the NIST Chemical Kinetics

Database.

27
Display Options

up to 5 least square fits

A T

n or A(T/298)n and activation energies in kcal/mol or kJ/mole, as well as K

rate at a single temperature displayed in summary sheets for instant comparison of data

simultaneous display of abstracts and graphics

user settings for the axis to allow data comparison

context sensitive help screens, including graphics

User Input

• user can add data to

be plotted and fit

• user can add extensive

comments

Searching Options

• all reactions of a

species

• all reactions of a

species containing a

specific item

• reactions of a species

with molecular subsets

• author

• citation

Version 3.0 has new

printer/plotter options.

loa<k> us iooo/t + 3 71BRA/BEL I O 7 72DIX ) * 9 72STUXNIK

»11 73QABXn«c_

Y13 73SHI^ZEL , X15 74DOU/-FIS i 17 74TRA/-ROS2

V?19 75GOHXHUL • 21 73UAN/PEE + 23 76ATK/-PER2

p25 77ATR/BAL

f 27 77CHA/-USE

&29 78B1E/ZET2

y31 79Cl_Y^HOL

33 84HOF/STU

35 9 4NIK/MAK

^37 87DEH/GOL

39 73TRAXROS

* 41 76BI O^l t\7

. 43 8U1.0H/STI

» 45 70SMU/APF

71IZO^KIS 72DIX

7 3DAY/TMO

73PEE/HAH

73UES/DEH

74HOM/EUE

73BIO/LAZ

73STE/ZEL

7SUA»«^PEE 76COX/'DEn 77CHA/USE

770UE/PAR

78BUT/SOU

84HOF/S TU

84DEI1 84UAR

73HES/DEH

770UE/PAR

85SMI/HU

70KOCMOI.

70DS'A/xrS

Fit parameters —

Temperature 286- 2660

Linear fit:

A=4.334e»ll Ea=420.9

Nonl inear f It: A=1.195e*10 n=1.819

Ea=-631.1

10.8 4- o.o «o i.o 2.0 3.0 4.o s.o i ESC to exit

Edit screen Fit data Reference Saue results Conpare rates Quit

User input has been incorporated into enhancements of this

database.

This database is available on 5

lA" and Vh" high and low density diskettes. It can also be

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

28
CHEMICAL KINETICS PUBLICATIONS

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

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

Chemical Reference Data, Monograph 1 (1989).

This monograph reviews the entire literature through 1988

concerning the kinetics and mechanisms of gas-phase

reactions of the hydroxyl radical with organic compounds

and evaluates the data. Rate data for temperatures ranging

from 220 to over 2000 K are included. Recommended rate

expressions are given. Each recommendation is

accompanied by text discussion, the available data, and the

rationale behind the recommendation of best values. Also

included are the estimated uncertainties in the recommended

rate expression and discussions concerning the reaction

mechanisms.

Available from the American Chemical Society

U.S. and Canada $55.00

Abroad $65.00

Biweekly List of Papers on Radiation Chemistry and Photochemistry —

Radiation Chemistry Data Center, Notre Dame, IN.

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

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

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

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

luminescence studies. The references listed are obtained from scanning 60 current journals, as well as Chemical Abstracts, IMS Atomindex, and other publications.

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

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

Chemical Kinetic Data Base for Combustion Chemistry. Part 2. Methanol — Wing Tsang. Journal of Physical and Chemical Reference Data 16, 471 (1987).

This publication contains evaluated and estimated data on the kinetics of reactions involving

methanol and hydroxymethyl radicals and various small inorganic and organic species which

are of importance for methanol combustion of pyrolysis.

Available from the American Chemical Society, Reprint 327, $7.00

29
I

I

Chemical Kinetic Data Base for Combustion Chemistry. Part 3. Propane — Wing Tsang. Journal of Physical and Chemical Reference Data 17, 887 (1988).

With evaluated and estimated data on the kinetics of reactions involving propane, isopropyl

radical, n-propyl radical, and various small inorganic and organic species, this publication is

important for propane pyrolysis and combustion.

Available from the American Chemical Society, Reprint 344, $9.00

Chemical Kinetic Data Base for Combustion Chemistry. Part 4. Isobutane — Wing Tsang. Journal of Physical and Chemical Reference Data 19, 1 (1990).

This publication contains evaluated and estimated data on the kinetics of reactions involving

isobutane, t-butyl radical, and isobutyl radical and various small inorganic and organic

species which are of importance for the proper understanding of isobutane combustion and

pyrolysis.

Available from the American Chemical Society, Reprint 374, $9.00

Chemical Kinetic Data Base for Combustion Chemistry. Part V. Propene —

Wing Tsang. Journal of Physical and Chemical Reference Data 20, 221 (1991).

This paper adds data on propene reactions to the series of compilations of rate constants and

other data relevant to the modeling of combustion systems. Recommended kinetic and

thermodynamic data are given for 57 reactions involving propene and the allyl radical with

various organic and inorganic species.

Available from the American Chemical Society, Reprint 409, $8.00

Kinetics and Mechanisms of the Gas-Phase Reactions of the N03 Radical

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

Reference Data 20, 459 (1991).

Measurements on reactions of the N03 radical in the gas-phase are reviewed and

recommended rate constants are presented. Reactions with organic compounds are covered.

Needs for additional data on N03 are discussed.

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

30
MATERIALS PROPERTIES

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

characterization, and performance properties.

The NIST/American Ceramics Society Program for Phase Diagrams for Ceramists has for

many years published the authoritative sources for these data and has added a new database

to supplement its nine-volume series. The Binary Alloy Phase Diagram Program jointly

sponsored by NIST and ASM International has completed its work to evaluate all binary

alloy phase diagrams. A major new compendium has just been published.

Several materials performance property databases are available. The revised NIST Structural

Ceramics Database contains the most current data for various silicon carbides and silicon

nitrides. It is the first structural ceramics database publicly available. 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.

Crystallographic, electron diffraction, and surface analysis databases are also available and

described in more detail under Analytical Chemistry.

NIST Materials Properties Databases

NIST Structural Ceramics

NACE-NIST Corrosion Performance Databases

COR*SUR 1 - Corrosion Rate Data for Metals

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

NIST Crystal Data

NIST/Sandia/ICDD Electron Diffraction

NIST X-Ray Photoelectron Spectroscopy

NIST Tribomaterials I (ACTIS)

Phase Diagrams for Ceramists

SRD Major Publications in Materials Properties

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

Phase Diagrams for Ceramists

Binary Alloy Phase Diagrams, 2nd edition

31
MATERIALS PROPERTIES DATABASES

30. NIST Structural Ceramics Database

Ronald Munro/E.F. Begley

Ceramics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6118

This unique database contains thermal and mechanical properties of silicon carbides and

silicon nitrides in a stand-alone, user-friendly system that operates on PCs.

Primary properties in the Structural Ceramics Database:

Materials Specification Mechanical Properties

• Name

• Formula

• Chemical Composition

• Fabrication

• Physical Properties

• Microstructural Information

• Processing

Thermal Properties

• Conductivity

• Diffusivity

• Expansion

• Specific Heat

• Shock Resistance

Bibliography

• Elastic Modulus

• Poisson's Ratio

• Flexural Strength

• Tensile Strength

• Compressive Strength

• Vicker's Hardness

• Knopp Hardness

• Fracture Toughness

• Fracture Energy

• Weilbull Modulus

• Creep Exponent

Measurement Methods

• Specimen Preparation

• Apparatus

• Procedures

• Complete documentation of

data sources through 1990

This database comes on both high density diskettes and 3V6" high and low density

diskettes. It will run on a Macintosh with PC emulator software.

32
16. NACE-NIST Corrosion Performance Database

David Anderson

Corrosion Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6026

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

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

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

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

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

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

by:

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

environments

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

environment, concentration, and temperature

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

as a function of temperature and concentration

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. (713) 492-0535.

NIST Crystal Data — see page 14

NIST/Sandia/ICDD Electron Diffraction — see page 14

NIST X-Ray Photoelectron Spectroscopy — see page 15

33
NIST Tribomaterials I (ACTIS) Database

Bill Ruff

Tribology Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-6010

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

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

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

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

19808. (302) 998-8240.

31. Phase Diagrams for Ceramists Database

Ronald Munro

Phase Diagrams for Ceramists

Data Center

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-6127

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

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

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

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

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

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

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

This database comes on both 5V4" and 3Vz" diskettes.

34
MATERIALS PROPERTIES PUBLICATIONS

Journal of Phase Equilibria (formerly the Bulletin of Alloy Phase

Diagrams) — ASM International, Metals Park, OH.

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

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

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

diagram evaluations authored by international experts for scientifically and industrially

important alloy systems and updates of systems previously published.

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

Binary Alloy Phase Diagrams, Second Edition, 3 vols. — ASM International,

Metals Park, OH.

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

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

additional related citations.

Available from ASM International, Metals Park, OH (216) 338-5151, $583.00

Phase Diagrams for Ceramists, American Ceramic Society, Columbus, OH.

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

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

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

other ceramic systems.

Available from the American Ceramic Society, Columbus, OH (614) 268-8645,

$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, Reprint 376, $6.00

35
Coupled Phase Diagram/Thermodynamic Analysis of the 24 Binary

Systems, A2 CO3-AX and A2S04-AX where A = Li, Na, K and X = CI, F,

NO3, OH — Yves Dessureault, James Sangster, and Arthur D. Pelton. Journal of Physical

and Chemical Reference Data 19, 1149 (1990).

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

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

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

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

from the data currently available.

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

FAX your order to SRD

(301) 926-0416

36
MOLECULAR STRUCTURE AND SPECTROSCOPY

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

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

comprehensive microwave spectra for astrophysically interesting molecules have been

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

compilations of microwave spectral tables are now available.

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

SRD Molecular Structure and Spectroscopy Database

NIST Vibrational and Electronic Energy Levels of Small Polyatomic Transient

Molecules

SRD Molecular Structure and Spectroscopy Publications

Microwave Spectral Tables III. Hydrocarbons

Electronic Energy Levels of Small Polyatomic Transient Molecules

Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules

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

37
MOLECULAR STRUCTURE AND SPECTROSCOPY

DATABASE

26. NIST Vibrational and Electronic Energy Levels

of Small Polyatomic Transient Molecules Version 2.0

Marilyn Jacox

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2547

This database (also called VEEL) is designed to give rapid access to experimental data on

vibrational and electronic energy levels of natural and transient molecules with from 3 to 6

atoms. There is a 25 percent increase in data in Version 2.0, making a total of

approximately 1,240 molecules included in the database. In addition, where data are

available for the fully deuterium-substituted counterparts of these molecules, those data are

also included. Searches can be made for a particular molecule, for a specific wavenumber,

by electronic band origin, and by wavelength range for a transition.

Searches can also be

restricted 1) to molecules

containing a specified

chemical element; 2) to

either the ground or

excited electronic states; 3)

to observations in the gasphase or in a specified

inert solid matrix; or 4) to

data obtained using a

specific technique.

Provision is made for the

display of references to the

original literature pertinent

to each line of the

compilation or of all

references associated with

the molecule of interest.

Dr. Marilyn Jacox, developer of the VEEL database.

This database is available on both 5

xA

n and Vh" high and low density diskettes. It can also

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

38
MOLECULAR STRUCTURE AND SPECTROSCOPY

PUBLICATIONS

Microwave Spectral Tables III. Hydrocarbons, CH to C10H10 — FJ. Lovas

and R.D. Suenram. Journal of Physical and Chemical Reference Data 18, 1245 (1989).

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

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

quantum numbers, observed frequency, estimated measurement uncertainty, and references

are given for each transition reported. The derived molecular properties, such as rotational

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

and rotational g-factors are listed.

Available from the American Chemical Society, Reprint 369, $22.00

Electronic Energy Levels of Small Polyatomic Transient Molecules — Marilyn

E. Jacox. Journal of Physical and Chemical Reference Data 17, 269 (1988).

The experimentally determined electronic energy levels of approximately 500 neutral and

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

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

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

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

matrices are included.

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

Vibrational and Electronic Energy Levels of Polyatomic Transient

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

Reference Data 19 (1990).

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

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

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

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

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

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

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

39
THERMODYNAMICS AND THERMOCHEMISTRY

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

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

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

The NIST Standard State Thermochemical Tables are recognized as the internationally

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

Tables contain the most complete compilations of evaluated temperature-dependent

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

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

substructures which locate chemicals in the database with the same molecular fragment.

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

systems.

SRD Thermochemical Databases

NIST Structures and Properties

NIST Chemical Thermodynamics

NIST Thermophysical Properties of Water

NIST JANAF Thermochemical Tables

DIPPR Data Compilation of Pure Compound Properties

NIST Positive Ion Energetics

NIST Negative Ion Energetics

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

NIST Molten Salts

NIST Thermophysical Properties of the Elements

SRD Major Publications in Thermochemistry

NBS Tables of Chemical Thermodynamic Properties

JANAF Thermochemical Tables

Gas-Phase Ion and Neutral Thermochemistry

40
THERMODYNAMIC AND THERMOCHEMICAL DATABASES

25. NIST Structures and Properties Database

and Estimation Program

Stephen E. Stein

Chemical Kinetics and Thermodynamics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2505

1 Acetic acid. 1-nethy 4 Propanoic acid, 2,2-

Ipropyl ester dinethyl- . methyl e ...

? 1,3-Dioxane, 4,4-dtn

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

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

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

. contains thermochemical

1 data for nearly 5,000

compounds from three

widely-accepted Standard

Reference Databases - NIST Positive Ion

Energetics Database,

NIST Chemical Kinetics

Database, and NIST

JANAF Thermochemical

Tables. It also features a

complete implementation

of Benson's Group

Additivity estimation

method for gas-phase

heats of formation,

entropies, and heat

capacities as well as a

structure-based method

for estimating vapor

pressures and boiling

points. Properties are estimated solely from structures drawn with an integrated, easy-to-use

drawing module. Alternatively, all compounds containing drawn substructures may be

located. No knowledge of estimation methods is required.

2 Acetic acid, butyl e 5 Pentanoir. acid, neth j 8 1.3-Dioxane. 2.4-diw

ster yl ester ethylT 9

3 Hexanoic acid 6 2.2 Dimethyl -1 ,3 dio 9 1 .2~Dioxocane

nunber or nouse.

NIST Structures and Properties has many versatile graphics

capabilities.

41
Some special features are:

• Automatic perception

of rings and longrange interactions

• Determination of

symmetry number

correction — even for

complex ring systems

• Computation of

equilibrium constants

for user-created

chemical reactions

• Inclusion of 50 new

group values and 80

new ring corrections

derived from recent

literature data

Search for data by:

• Name

• CAS Registry Number

• Formula (complete

or partial) • Substructure

NIST Structures

module.

and Properties has an easy-to-use drawing

r

CO"

se left button to nake neu aton . right to stop.

Build!

J

|flt/Bond

j

jRttrjib

JlHooe

J

[Erase

J

lQings

The database is available on both 5

14 " and Vh" high and low

density diskettes. It can also be used on Macintosh computers

which have a PC emulator program.

SRD accepts VISA and MasterCard

42
2. NIST Chemical Thermodynamics Database

David Neumann

Chemical Thermodynamics Data Center

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2525

This database contains recommended values for selected thermodynamic properties of more

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

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

• enthalpy of formation from the elements • enthalpy of formation

in their standard state • Gibbs energy of formation for the elements

in their standard state • enthalpy H°(298.15 K) - H°(0 K)

• heat capacity at constant pressure

• entropy

The database is available in a magnetic tape format and online through STN and CIS.

13. NIST JANAF Thermochemical Tables

Malcolm W. Chase

Standard Reference Data

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2200

The JANAF Thermochemical Tables provide a compilation of critically evaluated

thermodynamic properties of approximately 1800 substances over a wide range of

temperatures. Recommended temperature-dependent values are provided for inorganic

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

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

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

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

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

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

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

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

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

currently available on-line through STN.

43
11. DIPPR Data Compilation of Pure Compound Properties

T.E. Daubert and R.P. Danner

Penn State University

133 Fenske Laboratory

University Park, PA 16802

(814) 863-4638

The DIPPR database contains data on 39 properties for 1,212 chemical compounds of high

industrial priority. Thermodynamic, physical, transport, and environmental property data are

given. The database was prepared by Pennsylvania State University for the Design Institute

for Physical Property Data, a cooperative project sponsored by 50 major chemical

manufacturers and related companies under the auspices of the American Institute of

Chemical Engineers.

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

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

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

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

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

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

units.

This database is available in magnetic tape and diskette format. It is available on-line

through STN.

11A. DIPPR Data Compilation Access Program II —

Student DIPPR

The student version of NIST Standard Reference Database 11 — DIPPR Data Compilation of

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

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

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

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

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

and magnetic tape format.

44
19A. NIST Positive Ion Energetics Database

Sharon G. Lias

Chemical Kinetics and Thermodynamics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2562

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

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

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

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

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

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

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

19B. NIST Negative Ion Energetics Database

John E. Bartmess

University of Tennessee

Knoxville, TN 37996

(615) 974-6578

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

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

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

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

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

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

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

Both databases come in PC diskette format. They can be used on Macintosh computers

which have a PC emulator program.

45
37. NIST Thermophysical Properties of the Elements

Malcolm W. Chase

Standard Reference Data

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2200

This new prototype database contains thermodynamic data on the condensed phases of Group

II elements (Be, Sr, Mg, Ca, Ba). The properties available include:

• summary of results, including fusion temperature, transformation temperatures, Cp/H

data measured or smoothed

• fitting equations for Cp/H data in different temperature ranges

• methods of measurement

• comment on accuracy of data

• Cp/H data measured or smoothed and temperature

• bibliographic information

The database may be searched by author, transitions, and Cp/H. Data may also be plotted.

Further updates are to include all available elements. This database is available on both 5V4 n

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

have a PC emulator program.

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

Call and let us know.

46
18. NIST Estimation of the Thermodynamic Properties for

Organic Compounds at 298.15 K — Hydrocarbons Version 2.0

Eugene S. Domalski

Chemical Kinetics and

Thermodynamics Division

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2529

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

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

estimated values for approximately 429 hydrocarbon compounds. The thermodynamic

properties calculated are:

• enthalpy of formation

• heat capacity

• entropy

• entropy of formation

• Gibbs energy of formation

• equilibrium constant for the formation reaction

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

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

files:

• straight-chain aliphatic hydrocarbons

• branched aliphatic hydrocarbons/tertiary carbon branching

• branched aliphatic hydrocarbons/quaternary carbon branching

• straight-chain alkene hydrocarbons

• substituted alkene hydrocarbons

• alkyne hydrocarbons

• aromatic hydrocarbons

• alicyclic hydrocarbons

A feature of the new version is conversion of energy units from joules to calories.

THERM/EST is available on both 5V4" or high and low density diskettes. It can also

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

47
27. NIST Molten Salts Database

Single Salts and Mixtures Database Version 2.0

George Janz

Molten Salts Data Center

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

(518) 276-6344

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

state. This is the culmination of a long-term data evaluation project at RPI. The database

allows calculation of the following properties of single salt systems and multi-component

systems (which are primarily binary):

Some data for more complex salt mixtures are also given. Data can be extracted by chemical

formula or the user can browse through the database to find the system of choice. All

property value calculations display:

• the salt system

• temperature measurement limits

• correlation equation

• accuracy estimates

• reliability statements

• results in a single temperature or range of temperatures in S/I units

This database is available on both 5

XA" and Vhn high and low density diskettes. It can also

be used on Macintosh computers with PC emulator software.

• density

• surface tension

• viscosity

• electrical conductance

48
THERMODYNAMIC AND THERMOCHEMICAL

PUBLICATIONS

The NBS Tables of Chemical Thermodynamic Properties. II. Selected

Values for Inorganic and Cx and C2 Organic Substances in SI Units —

Donald D. Wagman, William H. Evans, Vivian B. Parker, Richard H. Schumm, Iva Halow,

Sylvia M. Bailey, Kenneth L. Churney, and Ralph L. Nuttall. Journal of Physical and

Chemical Reference Data 11, Supplement 2 (1982).

The NBS tables of chemical thermodynamic properties

SetacMd values fw inorganic and C, and Ci or^tfX subslaocftS

ifiSfumts

®

This publication provides the chemical thermodynamic

properties of inorganic substances and organic substances

usually containing only one or two carbon atoms. Where

available, values are given for the enthalpy of formation,

Gibbs energy of formation, entropy and heat capacity at

298.15 K, the enthalpy difference between 298.15 and 0 K,

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

in SI units and are for a standard state pressure of 100,000

pascal. Gaseous, liquid, and crystalline substances,

solutions in water, and mixed aqueous and organic solutions are given values. This publication supersedes the National

Bureau of Standards Technical Note 270 series.

Available from the American Chemical Society

U.S. and Canada $40.00

Abroad $48.00

JANAF Thermochemical Tables. Third Edition — M.W. Chase, Jr., C.A.

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

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

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

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

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

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

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

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

thermochemical table is based and literature references are given.

Available from the American Chemical Society

U.S. and Canada $130.00

Abroad $156.00

49
CODATA Thermodynamic Tables. Selections for Some Compounds of

Calcium and Related Mixtures: A Prototype Set of Tables — D. Garvin, V.B.

Parker, and HJ. White, Jr. (editors). Hemisphere, NY, 1987.

Prepared as the first of a series of cooperative, ongoing international projects, this volume

presents recommended values for chemical thermodynamic properties of selected compounds

of calcium and their mixtures. Forty-one tables of thermal functions (heat capacity, entropy,

enthalpy, and Gibbs energy functions) are given for those compounds of magnesium,

calcium, and potassium for which the properties have been evaluated in this work. Twentyfour tables of thermal functions are given for auxiliary substances.

Available from Hemisphere Press, NY, (800) 821-8312, $77.00

Gas-Phase Ion and Neutral Thermochemistry — S.G. Lias, J.E. Bartmess, J.L.

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

Reference Data 17, Supplement 1 (1988).

Gas-Phase ion and Neutral Thermochemistry

This volume includes evaluated ionization energies of 4,000

atoms and molecules and proton affinities of 1,000

compounds, as well as electron affinities and gas-phase

acidities of approximately 3,000 species. The

thermochemistry of the related neutral species is also

provided.

Available from the American Chemical Society

U.S. and Canada $70.00

Abroad $84.00

To order JPCRD issues, reprints, or monographs:

Call (202) 872-4405

50
Physical and Thermodynamic Properties of Pure Chemicals — T. E. Daubert

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

1991.

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

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

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

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

consistent data that follow the laws of physical chemistry.

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

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

and replacement tables for acids.

Available Hemisphere Press, NY, (800) 821-8312, $305.00, Supplement 1, $95.00

Thermodynamic Properties of Individual Substances — Edited by L. V.

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

NY, 1990.

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

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

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

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

equilibrium constant.

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

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

Available Hemisphere Press, NY, (800) 821-8312, Vol. 1 $200.00, Vol. 2 $249.00

51
THERMOPHYSICAL PROPERTIES OF FLUIDS

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

has been the focus of considerable attention of the SRD Program. Over the years, a set of

combined theoretical and empirical predictive techniques have been developed that firmly rest

on evaluated data. These techniques have been tested and incorporated into interactive

computer programs that will provide a large variety of properties based upon the specified

composition and the appropriate state variables.

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

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

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

manufacturers, and others who use chlorofluorocarbons.

SRD Fluids Properties Databases

NIST Thermophysical Properties of Hydrocarbon Mixtures

NIST Thermophysical Properties of Fluids

NIST Mixture Property Program

NIST Thermophysical Properties of Refrigerants and Refrigerant Mixtures

Contact us for information on new and upcoming databases

(301) 975-2208

52
THERMOPHYSICAL PROPERTIES OF FLUIDS DATABASES

4. NIST Thermophysical Properties of Hydrocarbon Mixtures

Marcia Huber

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5252

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

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

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

SUPERTRAPP performs phase equilibria calculations and gives the thermodynamic

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

Equilibrium properties Transport properties

• density • viscosity

• compressibility factor • thermal conductivity

• enthalpy

• entropy

•Cp

• Cp/Cv

• sound speed

• Joule-Thomson coefficient

SUPERTRAPP features commands that allow you to:

• perform bubble point pressure calculations

• perform dew point pressure calculations

• perform isothermal flash calculations

• obtain properties of pure components along the saturation boundary

• produce tables of properties along isobars or isotherms

• change units

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

• enter data from the keyboard or from data files • save results in a file

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

used on Macintosh computers which have a PC emulator program.

53
12. NIST Thermophysical Properties of Fluids

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

This interactive database (called MIPROPS) computes thermophysical properties of 12

important industrial pure fluids: helium, argon, parahydrogen, oxygen, nitrogen, nitrogen

trifluoride, ethylene, methane, ethane, propane, isobutane, and normal butane. The database

provides prompting for selection of several options including choice of fluid, choice of units,

and choice of single phase or liquid vapor phase calculations.

Properties are computed for the single phase region from input of two of the following

variables: temperature, pressure, and density. Values on the liquid-vapor boundary are computed for either a given temperature or a given pressure. The database returns values for

pressure, temperature, density, internal energy, enthalpy, entropy, specific heats at constant

volume, pressure, and sound velocity. Viscosity, thermal conductivity, and dielectric

constants are given for five of the fluids.

This database is available in PC diskette and magnetic tape format. It can also be used on

Macintosh computers which have a PC emulator program.

14. NIST Mixture Property Database

Daniel G. Friend

Fluid Mixtures Data Center

National Institute of Standards and Technology

Boulder, CO 80303

(303) 497-5424

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

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

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

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

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

and co-existing phase properties are calculated with the NIST extended corresponding states

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

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

sulfide) are handled by the database.

54
DDMIX provides the following outputs for any specified mixture:

• bubble point pressure

• dew point pressure

• saturation properties

• tables of density, enthalpy, entropy, and heat capacity as functions of T or P

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

and thermal conductivity of feed and vapor

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

which have a PC emulator program.

23. NIST Thermodynamic Properties of Refrigerants

and Refrigerant Mixtures Version 3.0

John Gallagher

Thermophysics Division

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2455

The refrigerants whose properties can be calculated from this program include:

Rll R14 R114 R125 R142b

R12 R22 R115 R134 R152a

R13 R23 R123 R134a RC270

R13B1 R113 R124

The program allows for the calculation of the properties of up to five mixtures. Version 3.0

adds two additional properties — viscosity and thermal conductivity — and has a "canned"

rule for estimating interaction parameters for mixtures. This rule predicts the existence of 65

azeotropic mixtures, which may be used as alternative refrigerants.

REFPROP Version 3.0 provides equilibrium parameters for seven additional pure fluids:

E134 R218 R21 R290

R141b RC318 R143

This database is available on both 5 14 " and high and low density diskettes. It can also

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

55
10. NIST Thermophysical Properties of Water

John S. Gallagher

Thermophysics Division

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2455

This database consists of an interactive program which calculates the thermodynamic

properties of fluid H20 (liquid and vapor) using the formulation as approved by the

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

Conference in 1984.

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

package of subroutines to calculate the thermodynamic and transport properties of fluid H20.

The other parts are main programs which call these routines to generate properties of H20

interactively.

The main program allows the calculation and display of all properties at a single pair of

independent variables:

pressure — temperature

density — temperature

entropy — temperature

enthalpy — temperature

enthalpy — pressure

The second main program allows the generation of tables of properties along isotherms,

isobars, or isochores. To keep the tabular form compact, the user may choose which

properties are to be displayed.

The range approved by IAPS for this formulation includes

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

MPa. The range over which usable results will be obtained

extends to 2500 K and to 3000 MPa. This database is

available in both magnetic tape and PC diskette versions. 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, Hemisphere Press, Washington,

DC 1984.

NBS/NRC

Steam

Tables

LESTER HAAR

JOHNS. GALLAGHER

GEORGE S. KELL

56
THERMOPHYSICAL PROPERTIES OF FLUIDS

PUBLICATIONS

Evaluation of Solubility Data of the System C02-H20 from 273 K to the

Critical Point of Water — Rosa Crovetto. Journal of Physical and Chemical Reference

Data 20, 590 (1991).

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

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

Available from American Chemical Society, Reprint 416, $5.00

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

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

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

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

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

thermophysical properties are also provided.

Sixteen Thousand Evaluated Experimental Thermodynamic Property Data

for Water and Steam — H. Sato, K. Watanabe, J. M. H. Levelt Sengers, J. S.

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

Reference Data 20, 1023 (1991).

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

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

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

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

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

Available from American Chemical Society, Reprint 424

57
NIST SPECIAL DATABASES

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

Charles Wilson

National Institute of Standards and Technology

Gaithersburg, MD 20899

(301) 975-2080

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

image data of hand printed 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.

58
2. NIST Structured Forms Reference Set

of Binary Images

Charles Wilson

National Institute of Standards

and Technology

Gaithersburg, MD 20899

(301) 975-2080

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

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

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

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

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

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

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

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

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

gigabytes of uncompressed image data including image format documentation 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.

59

ORDER FORM

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

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

I would like more information on the databases checked.

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

National Institute of Standards and Technology.

I am ordering the databases checked. I am enclosing Visa or MasterCard information.

1. NIST/EPA/NIH Mass Spectral $3,300.00

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

IB. NIST Mass Spectral Database of Common Compounds 350.00

2. NIST Chemical Thermodynamics 1,000.00

3. NIST Crystal Data1 2,000.00

4. NIST Thermophysical Properties of Hydrocarbon Mixtures 490.00

7. NIST Electron and Positron Stopping Powers of Materials 350.00

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

10. NIST Thermophysical Properties of Water 300.00

11. DIPPR Data Compilation of Pure Compound Properties Version 6.0 3,700.00

11A. Student DIPPR 75.00

12. NIST Thermophysical Properties of Fluids 400.00

13. NIST JANAF Thermochemical Tables 1,200.00

14. NIST Mixture Property Program 400.00

15. NIST/Sandia/ICDD Electron Diffraction 1 3,000.00

16. NACE/NIST Corrosion Performance

COR*SUR l 2

COR*SUR 2

2

270.00

240.00

17. NIST Chemical Kinetics Version 3.0 340.00

18. NIST Estimation of the Thermodynamic Properties

for Organic Compounds at 298.15 K 215.00

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

Phone: (215) 328-9400

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

61
19AB. NIST Positive and Negative Ion Energetics 130.00

20. NIST X-Ray Photoelectron Spectroscopy Version 2.0 690.00

21. NIST/CARB Biological Crystallization Macromolecule Version 2.0 390.00

22. NIST Tribomaterials I (ACTIS)3 350.00

23. NIST Thermodynamic Properties of Refrigerants and

Refrigerant Mixtures Version 3.0 390.00

24. NIST Atomic Transition Probabilities 215.00

25. NIST Structures and Properties 240.00

26. NIST Vibrational and Electronic Energy Levels of Small

Polyatomic Transient Molecules 390.00

27. NIST Molten Salts Version 2.0 240.00

30. NIST Structural Ceramics 495.00

31. Phase Diagrams for Ceramists4 550.00

34. NIST Lipid Thermotopic Phase Transition 265.00

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

37. NIST Thermodynamic Properties of the Elements 190.00

38. NIST Spectroscopic Properties of Atoms and Atomic Ions 190.00

NIST Special Database

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

2. NIST Structured Forms Reference Set of Binary Images 250.00

Send orders to: For Journal of Physical and Chemical

Reference Data issues, reprints, and

STANDARD REFERENCE DATA monographs, contact:

NATIONAL INSTITUTE OF STANDARDS

AND TECHNOLOGY AMERICAN CHEMICAL SOCIETY

221/A320 1155 16TH ST., NW

GAITHERSBURG, MD 20899 WASHINGTON, DC 20036

(301) 975-2208 (202) 872-4405

879-2208 (FTS)

(301) 926-0416 (FAX)

Available from ACTIS Inc., 1118 Highgate Rd., Wilmington, DE 19808. Phone: (302) 998-8240

4Available from American Ceramic Society, 65 Ceramics Drive, Columbus, OH 43214. Phone: (614)-268-8645

(special member rates apply). 62
NEW STANDARD REFERENCE MATERIALS CATALOG

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

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

control of production processes.

The NEW Standard Reference Materials catalog from NIST lists some 1100 SRMs in 70 major categories. SRMs

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

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

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

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

to the address below.

Standard Reference Materials Program

National Institute of Standards and Technology

Building 202, Room 204

Gaithersburg, MD 20899

NEW CALIBRATIONS USERS GUIDE

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

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

services. The following measurement areas are covered: (1) dimensional; (2) mechanical, including flow, acoustic

and ultrasonic; (3) thermodynamic; (4) optical radiation; (5) ionizing radiation; and (6) electromagnetic, including

dc, ac, rf, and microwave. A separate Fee Schedule is issued annually, providing current prices for the services

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

The physical measurement services of the National Institute of Standards and Technology (NIST) are designed to help the makers and users of precision instruments achieve the highest possible levels of measurement quality and

productivity. The hundreds of individual services you will find listed and described in this Users Guide constitute

the highest order calibration services available in the United States. They directly link a customer's precision

equipment or transfer standards to national measurement standards. These services are offered to public and private

organizations and individuals alike.

This Users Guide is designed to make the task of selecting and ordering an appropriate calibration service and 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 A 104

Gaithersburg, MD 20899-0001

Telephone: (301) 975-2002

Telefax: (301) 975-2128

I

Technical Publications

Periodical

Journal of Research of the National Institute of Standards and Technology—Reports NIST research

and development in those disciplines of the physical and engineering sciences in which the Institute is active. These include physics, chemistry, engineering, mathematics, and computer sciences. Papers cover a broad range of subjects, with major emphasis on measurement methodology and the basic technology

underlying standardization. Also included from time to time are survey articles on topics closely related to the Institute's technical and scientific programs. Issued six times a year.

Nonperiodicals

Monographs—Major contributions to the technical literature on various subjects related to the Institute's scientific and technical activities. Handbooks—Recommended codes of engineering and industrial practice (including safety codes)

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

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

other special publications appropriate to this grouping such as wall charts, pocket cards, and

bibliographies.

Applied Mathematics Series—Mathematical tables, manuals and studies of special interest to physicists,

engineers, chemists, biologists, mathematicians, computer programmers, and others engaged in scientific

and technical work.

National Standard Reference Data Series—Provides quantitative data on the physical and chemical

properties of materials, compiled from the world's literature and critically evaluated. Developed under a worldwide program coordinated by NIST under the authority of the National Standard Data Act (Public Law

90-396). NOTE: The Journal of Physical and Chemical Reference Data (JPCRD) is published bimonthly for

NIST by the American Chemical Society (ACS) and the American Institute of Physics (AIP). Subscriptions,

reprints, and supplements are available from ACS, 1155 Sixteenth St., NW., Washington, DC 2005o.

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 NISTPublications-FIPS and NISTIRs-from the National Technical Information Service,

Springfield, VA 22161.

Federal Information Processing Standards Publications (FDPS PUB)—Publications in this series

collectively constitute the Federal Information Processing Standards Register. The Register serves as the

official source of information in the Federal government regarding standards issued by NIST pursuant to the

Federal Property and Administrative Services Act of 1949 as amended, Public LAW 89-306 (79 Stat. 1127),

and as implemented by Executive Order 11717 (38 FR 12315, dated May 11, 1973) and Part 6 of Title 15

CFR (Code of Federal Regulations).

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

NIST for outside sponsors (both Government and non-government). In general, initial distribution is handled by the sponsor; public distribution is by the National Technical Information Service, Springfield,

VA 22161, in paper copy or microfiche form.
nist

U.S. DEPARTMENT OF COMMERCE

Technology Administration

National Institute of Standards and Technology

Special Publication 782, 1992 Edition