New atom/functional group volume additivity data bases for the calculation of the crystal densities of C-, H-, N-, O-, F-, S-, P-, Cl-, and Br-containing compounds

Structural Chemistry

Volumn 12, Issue 3-4, 2001, Pages 205-212

  Ammon, Herman L ^a  

^a Bldg 142   (United States)

Author keywords

Atom codes; Crystal density predictions; Density additivity; Group additivity; Volume additivity

Indexed keywords

EID: 0042180414     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1016607906625     Document Type: Article

References (13)

1. Mader, C. L. In Organic Energetic Compounds; Markinas, P. L., Ed.; Nova Science Publishers: Commack, New York, 1996; p. 193.
2. Kamlet, M. J.; Jacobs, S. J. J. Chem. Phys. 1968, 48, 23-35.
3. Lommerse, J. P. M.; Motherwell, W. D. S.; Ammon, H. L.; Gavezzotti, A.; Hofmann, D. W. M.; Leusen, F. J. J.; Mooij, W. T. M.; Price, S. L.; Schweizer, B.; Schmidt, M. U.; van Eijck, B.; Verwer, P.; Williams, D. E. Acta Crystallogr. 2000, B56, 697-714.
4. Piacenza, G.; Legsai, G.; Blaive, B.; Gallo, R. J. Phys. Org. Chem. 1996, 9, 427-432.
5. Piacenza, G.; Blaive, B.; Gallo, R.; Jacob, G.; Girard, A.; 28th International Converence of ICT, Combustion and Detonation, Karlsruhe, Germany, 1997; poster p. 123.
6. Kitaigorodsky, A. I. Organic Chemical Crystallography; Consultants Bureau, New York, 1973; pp. 106-107.
7. Immirzi, A.; Perini, B. Acta Crystallogr. 1977, A33, 216-218.
8. Tarver, C. M. J. Chem. Eng. Data 1979, 24, 136-145.
9. Stine, J. R. Predictions of Crystal Densities of Organic Explosives by Group Additivity, Report LA-8920; Los Alamos National Laboratory, Los Alamos, New Mexico, 1981.
10. Ammon, H. L.; Mitchell, S. Prop. Expl. Pyrotech. 1998, 23, 260-265.
11. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran, The Art of Scientific Computing, 2nd ed.; Cambridge University Press, New York, 1976; pp. 670-683.
12. Columbus, I.; Cohen, S.; Biali, S. E. J. Amer. Chem. Soc. 1994, 116, 10306-10307.
13. Copies of Tables I-III and Fortran programs are available on an anonymous FTP site (address = hlammon.umd.edu; user-name = anonymous; password = guest). Change directory to "additivity_calns." The README.FIRST file contains user instructions. Menu pull-down file transfer programs such as FETCH (Apple Macintosh) and WS_FTP (PC) will find seemingly empty directories. This can be corrected on a PC, for example, by executing the FTP command in a DOS window at which point the files become visible.