NIST Mass Spectral Search Program (Version 2.2)
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CRC Handbook of Chemistry and Physics90th EditionCD-ROM Version 2010Editor-in-ChiefDavid R. LideFormer Director, Standard Reference DataNational Institute of Standards and TechnologyAssociate EditorW. M. “Mickey” HaynesScientist EmeritusNational Institute of Standards and TechnologyEditorial Advisory BoardGrace BaysingerSwain Chemistry and Chemical Engineering Library Stanford University Henry V. Kehiaian ITODYS University of Paris VIILev I. BergerCalifornia Institute of Electronics and Materials Science Kozo Kuchitsu Department of Chemistry Josai UniversityMichael FrenkelNational Institute of Standards and Technology Dana L. RothMillikan LibraryCalifornia Institute of TechnologyRobert N. GoldbergNational Institute of Standards and Technology, retired Daniel Zwillinger Mathematics Department Rensselaer Polytechnic InstituteFOREwORD BY ThE PuBLIShERPublishing the 90th edition of this landmark reference is a true milestone in the history of CRC Press. Since its first publication in 1913 – as a 116-page pocket-sized book priced at $2 – the CRC Handbook of Chemistry and Physics has developed into a 2800 page tome that no longer fits anyone’s pocket but still finds a place on every scientist’s bookshelf.Certainly, the tremendous advances in science and technology over the past 96 years have fuelled the increase in the Handbook’s contents, but the immense task of data selection, compilation, and organization has been expertly performed by a succession of Editors, Advisory Board members, and Contributors. These people have played a significant role in shaping the Handbook that we see today, and it is to them that I wish to pay tribute in this Foreword. Covering such large subject areas, the Editors have always relied on a team of subject experts from around the world to contrib-ute articles and tables. A cursory glance over the names credited through the years provides an interesting historical roll call of re-nowned chemists and physicists who have given their time and scientific expertise to the Handbook. These contributors include leaders such as Nobel Laureate Glenn T. Seaborg, space science pioneer James Van Allen, and C. S. “Speed” Marvel, considered the father of synthetic polymer chemistry.Originally conceived by the Ohio-based Chemical Rubber Company as an incentive to encourage sales of their laboratory supplies, the Handbook started life as a small booklet of useful mathematical formulae and laboratory data. By 1913, it had grown to 116 pages and was published in its own right as the Handbook of Chemistry and Physics. The Editor was William R. Veazey, an Associate Professor of Chemistry at the (then) Case School of Applied Science. Who could have predicted that this pocket book was to become so well known that its users came to refer to it as the ‘Rubber Bible’ or, simply, the ‘CRC’? To paraphrase a review of the 88th edition –“if you can’t find a copy in your lab, that’s because someone in the next lab has stolen it.”Veazey’s successor was Charles D. Hodgman, his Assistant Editor for the first edition and an Associate Professor of Physics at Case. Hodgman went on to hold the position of Editor from 1915 to 1963, overseeing 42 editions of the Handbook. Under his Editorship the Handbook grew to over 3000 pages and the cov-erage expanded to include x-ray crystallography, nuclear physics, synthetic polymers, and other fields that did not exist when his first edition appeared.Following Hodgman’s retirement Robert Weast took over the Editorship and published the 45th edition in 1964. Noticeably big-ger with an 8” by 10” page size, the Handbook continued to expand in both scope and magnitude over the next few years. In 1972, The Chemical Rubber Company first published it under the CRC Press imprint, and in the late 1970’s sold off its laboratory supply busi-ness, moved to new headquarters in Florida, and began building its book publishing business.David R. Lide became the Handbook’s fourth Editor in 1989, and took the opportunity to radically overhaul the organization and content to reflect the needs of the modern user. He added, merged, and deleted tables, and during the period of his editorship, up-dated 100 percent of the content. Staying within the confines of a single volume has always meant difficult decisions on which tables to include – often at the expense of others –but with the advent of electronic media, the Handbook is now available electronically and space constraints are less of a problem. Modern production techniques and the move to a larger page size have given the cur-rent Handbook a cleaner and more user-friendly look. Publication of the 90th edition marks David Lide’s final edition as Editor-in-Chief, and the publisher wishes to take this opportunity to thank him for his tremendous expertise and enthusiasm that has helped make the Handbook so indispensable to today’s scientists. Starting with the 91st edition, the Handbook editorship transfers to W.M. “Mickey” Haynes, Editor-in-Chief of the International Journal of Thermophysics, Scientist Emeritus at the National Institute of Standards and Technology (NIST), and former Chief of the NIST Physical and Chemical Properties Division. We look for-ward to a new era in the Handbook’s long and illustrious history.Fiona MacdonaldPublisher, CRC PressBoca Raton, FloridaMarch 2009PREFACE TO 90th EDITIONThe 90th Edition of the CRC Handbook of Chemistry and Physics marks a milestone for this reference work, which first appeared in 1913. For almost a century the Handbook has been updated annually, except for a few wartime years, and has served several generations of R&D professionals, engineers, and students. Its aim has always been to provide broad coverage of all types of physical science data commonly encountered by scientists and engineers, with as much depth as can be accommodated in a one-volume format. The data contained in the Handbook have been carefully selected by experts in each field; quality control is a high priority and the sources are documented. The annual updates make it possible to add new and improved data in a timely fashion, and references to more detailed data sources have helped to establish the Handbook as the first place to look for physical and chemical data.This edition also marks the retirement of the current Editor-in-Chief after 20 years in that post. The reception to the changes I have made in the book is very gratifying, and I greatly appreciate the suggestions that have come from the Editorial Board, the contributors, and many users. The new Editor will be W. M. “Mickey” Haynes, who has had long experience in providing physical and chemical data through the National Institute of Standards and Technology and through his service as Editor of the International Journal of Thermophysics. I am confident that he will continue the tradition of excellence the Handbook has achieved.Many new tables and updates are included in the 90th Edition, especially in the following areas:Fluid properties (Sec. 6) - new data over a wider temperature and pressure range for -Water (including D2O) and steam-Air-Refrigerants and other important industrial fluidsBiochemistry (Sec. 7) – new tables on- Enzyme catalyzed reactions- Structure and functions of common drugs- Chemical constituents of human bloodAnalytical chemistry (Sec. 8) – new and expanded tables on-Proton NMR shifts for solvents and other fluids-Mass spectral peaks-Nuclear moments and other data for NMR spectroscopy-Aqueous solubility of organic compoundsAstronomy and geophysics (Sec. 14) – new data on-Properties of the planets and their satellites-Major world earthquakes, 850 AD to 2008-Interstellar moleculesOther new and expanded tables-International recommendations for the expression of uncertainty of measurements-Description of the new IUPAC chemical identifier (InChI)-Nobel prize winners in physics and chemistry-Threshold limits for airborne contaminantsIn addition to offering the full text of the print edition in searchable pdf format, this CD-ROM Version 2010 presents the major tables of numerical data in the form of interactive tables that can be sorted, filtered, and combined in various ways. Substances in these tables can be retrieved bysearching on name, formula, CAS Registry Number, or chemical structure, and such a search can be combined with a request for a desired property. Thus one can request a specific property of a specific substance (for example, viscosity of benzene) and receive a customized table with exactly that information. In addition, the CD-ROM version includes a section with pdf files of many older tables that have been removed from the print edition to make space for new material.Suggestions on new topics for the Handbook and notification of errors are always appreciated. Input from users plays a key role in keeping the book up to date. Address all comments to Editor-in-Chief, CRC Handbook of Chemistry and Physics, Taylor & Francis Group, 6000 Broken Sound Parkway NW, Suite 300, Boca Raton, FL 33487.The Handbook of Chemistry and Physics is dependent on the efforts of many contributors throughout the world. The list of current contributors follows this Preface. The assistance and support of Dr. Fiona Macdonald, Chemical and Biological Sciences Publisher for CRC Press/Taylor & Francis Books, is greatly appreciated. Finally, I want to thank Mimi Williams, Pam Morrell, Glen Butler, James Yanchak, and Theresa Delforn for their outstanding work in production of the book and the software team at Hampden Data Services for producing the CD-ROM version.David R. Lide2009 AprilThe 90th Edition of the Handbook of Chemistry and Physics is dedicated to my wife,Bettijoyce Breen Lide, and to the members of my familyDavid Alston Lide, Vanessa Lide Whitcomb and David Whitcomb, James Lide and Deborah Horowitz, Quentin Lide and Suzanne Romero, Neil and Lizzie Molino, and Van Molinoand to my grandchildrenDavid A. Lide, Jr., Mary Lide, Grace Lide, David A. Whitcomb, Kate Whitcomb, andZoë LideHow To Cite this ReferenceThe recommended form of citation is: David R. Lide, ed., CRC Handbook of Chemistry and Physics, 90th Edition (CD-ROM Version 2010), CRC Press/Taylor and Francis, Boca Raton, FL. If a specific table is cited, use the format: "Physical Constants of Organic Compounds", in CRC Handbook of Chemistry and Physics, 90th Edition (CD-ROM Version 2010), David R. Lide, ed., CRC Press/Taylor and Francis, Boca Raton, FL.This work contains information obtained from authentic and highly regarded sources. Reprinted material is quoted with permission, and sources are indicated. A wide variety of references are listed. Best efforts have been made to select and verify the data on the basis of sound scientific judgment, but the author and the publisher cannot accept responsibility for the validity of all materials or for the consequences of their use.© Copyright Taylor and Francis Group LLC 2010CuRREnT COnTRIBuTORSRobert A. AlbertyDepartment of Chemistry Massachusetts Institute of Technology Cambridge, Massachusetts 02139Lev I. BergerCalifornia Institute of Electronics and Materials Science2115 Flame Tree WayHemet, California 92545A. K. CovingtonDepartment of Chemistry University of NewcastleNewcastle upon Tyne NE1 7RU EnglandJ. R. FuhrAtomic Physics DivisionNational Institute of Standards and TechnologyGaithersburg, Maryland 20899J. GmehlingUniversität OldenburgFakultät V, Technische ChemieD-26111 Oldenburg, Germany Robert N. Goldberg Biotechnology DivisionNational Institute of Standards and TechnologyGaithersburg, Maryland 20899Allan H. Harvey Thermophysical Properties Division National Institute of Standards and TechnologyBoulder, Colorado 80305Steven R. HellerChemical and Biochemical Reference Data DivisionNational Institute of Standards and TechnologyGaithersburg, Maryland 20899 Norman E. HoldenNational Nuclear Data Center Brookhaven National Laboratory Upton, New York 11973Henry V. Kehiaian7, Allee de la Caravelle94430 Chennevieres sur Marne FranceCarolyn A. KohCenter for Hydrate Research Colorado School of Mines1600 Illinois St.Golden, Colorado 80401Willem H. KoppenolDept CHABLab. f. Anorg. Chemie, HCI H211Wolfgang-Pauli-Strasse 10ETH HönggerbergCH-8093 Zürich, SwitzerlandEric W. LemmonThermophysical Properties DivisionNational Institute of Standards andTechnologyBoulder, Colorado 80305Frank J. Lovas8616 Melwood Rd.Bethesda, Maryland 20817Yu-Ran LuoSchool of Chemistry and Material ScienceUniversity of Science and Technology ofChinaHefei 230026, ChinaWilliam C. MartinAtomic Physics DivisionNational Institute of Standards andTechnologyGaithersburg, Maryland 20899Alan D. McNaught8 Cavendish AvenueCambridge CB1 7USEnglandThomas M. MillerAir Force Research Laboratory/VSBP29 Randolph Rd.Hanscom AFB, Massachusetts 01731-3010N. Moazzen-AhmadiDepartment of Physics and AstronomyUniversity of Calgary2500 University Drive NWCalgary, Alberta T2N 1N4, CanadaPeter J. MohrPhysics LaboratoryNational Institute of Standards andTechnologyGaithersburg, Maryland 20899I. OzierDepartment of Physics and AstronomyUniversity of British Columbia6224 Agricultural RoadVancouver, British Columbia V6T 1Z1,CanadaCedric J. PowellSurface and Microanalysis ScienceDivisionNational Institute of Standards andTechnologyGaithersburg, Maryland 20899Joseph ReaderAtomic Physics DivisionNational Institute of Standards andTechnologyGaithersburg, Maryland 20899E. Dendy SloanCenter for Hydrate ResearchColorado School of Mines1600 Illinois St.Golden, Colorado 80401Lewis E. SnyderAstronomy DepartmentUniversity of IllinoisUrbana, Illinois 61801Barry N. TaylorPhysics LaboratoryNational Institute of Standards andTechnologyGaithersburg, Maryland 20899Petr VanýsekDepartment of ChemistryNorthern Illinois UniversityDeKalb, Illinois 60115Wolfgang L. WieseAtomic Physics DivisionNational Institute of Standards andTechnologyGaithersburg, Maryland 20899Christian WohlfarthMartin Luther UniversityInstitute of Physical ChemistryMühlpforte 106108 Halle (Saale), GermanyDaniel ZwillingerMathematics DepartmentRensselaer Polytechnic InstituteTroy, New York 12180Piotr ZylaParticle Data GroupLawrence Berkeley LaboratoryBerkeley, California 94720。
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16 十 11 你所要了解的32个免费化学数据库来自Rich Apodaca的Blog,简单翻译了一下,注明来源后欢迎转载。
1.免费化学数据库的始祖。
可以通过多种查询条件搜索超过八百万种化合物。
虽然有部分PubChem记录通过MeSH链接到了原始文献中,但是大多数记录并没有链接到相应的原始文献。
不过PubChem的初衷并不是文献检索。
PubChem很大程度上参与到了世界最大的在线分子数据表集合中,本列表种的其他数据库都将他们的条目交叉引用到了PubChem中。
PubChem的整个数据库都可以通过FTP下载。
PubChem是CAS Registry所碰到的真正对手。
2.一个免费的商业数据库,包括虚拟筛选可用的化合物。
可以通过结构、IUPAC名称、InChl和一系列运算出的属性,检索超过460万种化合物。
对于非商业用途,你可以下载全部或者部分ZINC数据库在本地使用。
3.分子数据。
通过简单的接口和超快的搜索引擎,eMolecules 通过其他信息来源补充了PubChem的数据。
尽管eMolecules 的重点是可以通过商业手段获得的数据,但是只有部分分子可以指向到供应商的在线目录中。
eMolecules种的大多数条目都是链接到PubChem中的,因此我觉得现在eMolecules 的用处并不是很大。
如果你想起了一个叫做"Chmoogle"的东西,那其实就是eMolecules。
(别把它和Google弄混了)。
4.一个免费的小分子化合物在线词典。
CHEBI的数据主要来自两个来源: Integrated Relational Enzyme Database of the EBIh'ythe Kyoto Encyclopedia of Genes and Genomes。
你可以找出分子在什么情况下和哪些蛋白质有关。
该数据库同时也提供与CAS注册号、Beilstein注册号和Gmelin注册号的交叉链接。