NIST-JANAF Thermochemical Tables. I. Ten Organic Molecules
Related to Atmospheric Chemistry
Olga Dorofeeva
a…
Physical and Chemical Properties Division, Chemical Science and Technology Laboratory,
National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Vladimir P. Novikov
Department of Chemistry, Moscow State University, Moscow 119899, Russia
David B. Neumann
b…
Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, Maryland 21250
͑Received 6 September 2000; accepted 16 January 2001͒
The structural, spectroscopic, and thermodynamic properties of 10 gas phase organic
molecules related to atmospheric chemistry, including three peroxides and four carboxy-
lic acids, are reviewed. The calculation of the thermochemical tables involved the critical
evaluation of new spectroscopic data, enthalpy of formation determinations, and the use
of recent internal rotation data. Since insufficient information to characterize all 10 mol-
ecules exists, estimation schemes were used to provide the missing experimental and
theoretical data. © 2001 by the U.S. Secretary of Commerce on behalf of the United
States. All rights reserved.
Key words: critical evaluation; enthalpy of formation; group additivity method; heat capacity; internal
rotation; molecular structure; normal coordinates; spectroscopic properties; thermodynamic properties;
transferable force fields.
Contents
1. Introduction................................ 477
2. Bromoacetic Acid, CH
2
Br—COOH............ 478
2.1. Enthalpy of Formation................... 478
2.2. Heat Capacity and Entropy................ 479
2.3. References............................. 480
3. Chloroacetic Acid, CH
2
Cl—COOH............ 481
3.1. Enthalpy of Formation................... 482
3.2. Heat Capacity and Entropy................ 483
3.3. References............................. 484
4. Oxopropanedinitrile, NC—CO—CN............ 485
4.1. Enthaply of Formation................... 485
4.2. Heat Capacity and Entropy................ 485
4.3. References............................. 486
5. Glycolic Acid, HO—CH
2
—COOH. ............ 487
5.1. Enthalpy of Formation................... 488
5.2. Heat Capacity and Entropy................ 489
5.3. References............................. 490
6. Glyoxal, OvCH—CHvO................... 492
6.1. Enthalpy of Formation................... 493
6.2. Heat Capacity and Entropy................ 493
6.3. References............................. 495
7. Cyanooxomethyl Radical, OC
˙
CN.............. 496
7.1. Enthalpy of Formation................... 496
7.2. Heat Capacity and Entropy................ 496
7.3. References............................. 497
8. Oxalic Acid, HO—CO—CO—OH............. 498
8.1. Enthalpy of Formation................... 498
8.2. Heat Capacity and Entropy................ 498
8.3. References............................. 499
9. Methyl Hydroperoxide, CH
3
—O—O—H........ 500
9.1. Enthalpy of Formation................... 501
9.2. Heat Capacity and Entropy................ 502
9.3. References............................. 502
10. Dimethyl Peroxide, CH
3
—O—O—CH
3
......... 504
10.1. Enthalpy of Formation.................. 504
10.2. Heat Capacity and Entropy.............. 505
10.3. References............................ 505
11. Diacetyl Peroxide,
CH
3
—CO—O—O—CO—CH
3
................ 507
11.1. Enthalpy of Formation.................. 508
11.2. Heat Capacity and Entropy.............. 508
11.3. References............................ 509
12. Conclusions................................ 510
13. Acknowledgments.......................... 510
14. Extended Bibliographies..................... 510
a͒
Guest Researcher, currently at the Glushko Thermocenter of the Russian
Academy of Sciences, IVTAN Association of the RAS, Izhorskaya St.
13/19, Moscow 127412, Russia; Electronic mail: olga.d@ru.net.
b͒
Visiting Professor, currently at TPC Data Associates, Box 190, Washing-
ton Grove, MD, 20880-0190; Electronic mail: mneumann@aol.com.
© 2001 by the U.S. Secretary of Commerce on behalf of the United States.
All rights reserved.
0047-2689Õ2001Õ30„2…Õ475Õ39Õ$35.00 J. Phys. Chem. Ref. Data, Vol. 30, No. 2, 2001
475