Iodine monochloride [ICl or ClI]

Query Query 1. Query

I

Cl

Results

Date

1 substances in Reaxys

2018-07-17 15h:18m:41s (UTC)

Search as: As drawn ) AND (IDE.XRN=3902972))

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Reaxys ID 3902972 View in Reaxys

I

1/1 CAS Registry Number: 7790-99-0 Chemical Name: Iodine monochloride Linear Structure Formula: ICl Molecular Formula: ClI Molecular Weight: 162.358 InChI Key: QZRGKCOWNLSUDK-UHFFFAOYSA-N Note:

Cl

Substance Label (2) Label References ICl

Patent; UNIVERSITY OF PITTSBURGH; WO2006/14381; (2006); (A2) English, View in Reaxys; Patent; UNIVERSITY OF PITTSBURGH; WO2006/14382; (2006); (A1) English, View in Reaxys; Brown, Douglas G.; Schauer, Phil A.; Borau-Garcia, Javier; Fancy, Brandon R.; Berlinguette, Curtis P.; Journal of the American Chemical Society; vol. 135; nb. 5; (2013); p. 1692 - 1695, View in Reaxys; Cho, Seung Hwan; Hartwig, John F.; Chemical Science; vol. 5; nb. 2; (2014); p. 694 - 698, View in Reaxys; Wu, Tien-Lin; Kuo, Chi-Hsien; Lin, Bo-Chao; Tao, Yu-Tai; Hsu, Chao-Ping; Liu, Rai-Shung; Journal of Materials Chemistry C; vol. 3; nb. 29; (2015); p. 7583 - 7588, View in Reaxys; Patent; Gilead Sciences, Inc.; Clarke, Michael O'Neil Hanrahan; Mackman, Richard L.; Siegel, Dustin; (53 pag.); US2016/24107; (2016); (A1) English, View in Reaxys

IIb

Suponitsky, Kyrill Yu.; Burakov; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.; Journal of Physical Chemistry A; vol. 120; nb. 24; (2016); p. 4179 - 4190, View in Reaxys

Patent-Specific Data (2) Location in Patent References Page/Page column

Patent; Hoffmann-La Roche Inc.; Ceccarelli, Simona M.; Conte, Aurelia; Kuehne, Holger; Kuhn, Bernd; Neidhart, Werner; Obst Sander, Ulrike; Rudolph, Markus; US2013/116234; (2013); (A1) English, View in Reaxys; Patent; TAISHO PHARMACEUTICAL CO., LTD; Nakamura, Toshio; Sakagami, Kazunari; Konishi, Kazuhide; Yamamoto, Kanako; Masuda, Seiji; Matsuda, Yohei; Okada, Kumiko; Shibata, Tsuyoshi; Ohta, Hiroshi; Yasuhara, Akito; Kawamoto, Hiroshi; US2013/123500; (2013); (A1) English, View in Reaxys; Patent; TAISHO PHARMACEUTICAL CO., LTD.; Nakamura, Toshio; Sakagami, Kazunari; Konishi, Kazuhide; Yamamoto, Kanako; Masuda, Seiji; Matsuda, Yohei; Okada, Kumiko; Shibata, Tsuyoshi; Ohta, Hiroshi; Yasuhara, Akito; Kawamoto, Hiroshi; Amada, Hideaki; Urabe, Hiroki; Nishikawa, Rie; Kashiwa ASHIWA, Shuhei; US2013/137865; (2013); (A1) English, View in Reaxys; Patent; Griffioen, Gerard; Van Dooren, Tom; Rojas De La Parra, Verónica; Allasia, Sara; Marchand, Arnaud; Kilonda, Amuri; Chaltin, Patrick; US2013/274260; (2013); (A1) English, View in Reaxys; Patent; Griffioen, Gerard; Van Dooren, Tom; Rojas De La Parra, Verónica; Marchand, Arnaud; Alassia, Sara; Kilonda, Amuri; Chaltin, Patrick; US2013/289033; (2013); (A1) English, View in Reaxys; Patent; Washington University; Tu, Zhude; Mach, Robert; Yu, Lihai; Kotzbauer, Paul; US2013/315825; (2013); (A1) English, View in Reaxys; Patent; CANCER RESEARCH TECHNOLOGY LIMITED; Bavetsias, Vassilios; Atrash, Butrus; Naud, Sébastien Gaston André; Sheldrake, Peter William; Blagg, Julian; US2013/345181; (2013); (A1) English, View in Reaxys; Patent; NIPPON CHEMICAL INDUSTRIAL CO., LTD.; Zhang, Zhenfeng; Imamoto, Tsuneo; Tamura, Ken; US2014/213800; (2014); (A1) English, View in Reaxys; Patent; Dow AgroSciences LLC; Eckelbarger, Joseph D.; Epp, Jeffrey B.; Fischer, Lindsey G.; Lowe, Christian T.; Petkus, Jeff; Roth, Joshua; Satchivi, Norbert M.; Schmitzer, Paul R.; Siddall, Thomas L.; US2014/274701; (2014); (A1) English, View in Reaxys; Patent; DOW AGROSCIENCES LLC; ECKELBARGER, Joseph D.; Epp, Jeffrey B.; Fischer, Lindsey G.; Giampietro, Natalie C.; Irvine, Nicholas M.; Kister, Jeremy; Lo, William C.; Lowe, Christian T.; Petkus, Jeffrey; Roth, Joshua; Satchivi, Norbert M.; Schmitzer, Paul R.; Siddall, Thomas L.; Yerkes, Carla N.; US2014/274696; (2014); (A1) English, View in Reaxys; Patent; Dow AgroSciences LLC; ECKELBARGER, Joseph D.; EPP, Jeffrey B.; FISCHER, Lindsey G.; GIAMPIETRO, Natalie C.; KISTER, Jeremy; PETKUS, Jeffrey; ROTH, Joshua; SATCHIVI, Norbert M.; SCHMITZER, Paul R.; SIDDALL, Thomas L.; YERKES, Carla N.; US2014/274703; (2014); (A1) English, View in Reaxys; Patent; Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V.; Ullrich, Axel (Prof. Dr.); Falcenberg, Mathias (Dr.); EP2818472; (2014); (A1) English, View in Reaxys; Patent; Ford, Anthony P.; McCarthy, Bruce G.; US2015/57299; (2015); (A1) English, View in Reaxys; Patent; Martinez-Grau, Maria Angeles; US2015/133474; (2015); (A1) English, View in Reaxys; Patent; Taisho Pharmaceutical Co., Ltd.; TAKAYAMA, Tetsuo; SHIBATA, Tsuyoshi; SHIOZAWA, Fumiyasu; KAWABE, Kenichi; SHIMIZU, Yuki; HAMADA, Makoto; HIRATATE, Akira; TAKAHASHI, Masato; USHIYAMA, Fumihito; OI, Takahiro; SHIRASAKI, Yoshihisa; MATSUDA, Daisuke; KOIZUMI, Chie; KATO, Sota; EP2881384; (2015); (A1) English, View in Reaxys; Patent; NOVARTIS AG; CHEN, Shuhui; HE, Haiyang; LAGU, Bharat; QIN, Hua; WU, Chengde; XIAO, Yisong; US2015/183802; (2015); (A1) English, View in Reaxys Patent; Nair, Haridasan K.; Nalewajek, David; Poss, Andrew Joseph; Zhai, Yian; US2015/45590; (2015); (A1) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

1.562

H Bond Donors

0

H Bond Acceptors

0

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Rotatable Bonds

0

TPSA

0

Lipinski Number

4

Veber Number

2

Highest Clinical Phase (1) Highest Clinical Phase Marketed Catalyst Investigation (2) 1 of 2

Investigated characteristic(s)

Catalytic activity

Specification of catalysis

Chemoselective catalysis

Type of reaction (Catalyst Investigation)

Oxidation

Kim, Seung Woo; Um, Tae-Woong; Shin, Seunghoon; Journal of Organic Chemistry; vol. 83; nb. 8; (2018); p. 4703 - 4711, View in Reaxys 2 of 2

Investigated characteristic(s)

Catalytic activity; Mechanism of catalysis

Specification of catalysis

Regioselective catalysis

Li, Bin; Shen, Nana; Fan, Xuesen; Zhang, Xinying; Tetrahedron Letters; vol. 57; nb. 17; (2016); p. 1843 - 1846, View in Reaxys Purification (1) Purification (method)

References

purification described

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 3082 ; (from Gmelin), View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

27

Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p. 4946 - 4950, View in Reaxys; Biltz, W.; Z. phys. Ch.; vol. 100; (1922); p. 55 - 55, View in Reaxys; vol. Cl: MVol.; 71, page 199 - 201, View in Reaxys; Landolt; Boernstein; Physikalisch-Chemische Tabellen, editor: Roth, W. A., Scheel, K., V. Auflage. J. Springer, Berlin, S. 334 ; (from Gmelin), View in Reaxys Boiling Point (2) Boiling Point [°C]

References

97.4

Karsten, B. J.; Z. Anorg. Chem.; vol. 53; (1907); p. 390 - 390, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

101.3

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 371, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 300 - 300, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Density (4) 1 of 4

Density [g·cm-3]

3.1

Measurement Temperature 29 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Birk, E.; Z. Anorg. Chem.; vol. 172; (1928); p. 398 - 398, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys 2 of 4

Density [g·cm-3]

2.88196

Measurement Temperature 101.3 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 176 - 176, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 301 - 301, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

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3 of 4

Density [g·cm-3]

3.12988

Measurement Temperature 17.95 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 176 - 176, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 301 - 301, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys 4 of 4

Density [g·cm-3]

3.18223

Measurement Temperature 0 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 176 - 176, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 301 - 301, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys Adsorption (MCS) (6) 1 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

MgO

Stoimenov, Peter K.; Zaikovski, Vladimir; Klabunde, Kenneth J.; Journal of the American Chemical Society; vol. 125; nb.

42; (2003); p. 12907 - 12913 ; (from Gmelin), View in Reaxys 2 of 6

Partner (Adsorption (MCS))

sea-salt

Moessinger, Juliane C.; Cox, R. Anthony; Journal of Physical Chemistry A; vol. 105; nb. 21; (2001); p. 5165 - 5177 ; (from Gmelin), View in Reaxys 3 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

ice

Allanic; Oppliger; Van Den Bergh; Rossi; Zeitschrift fur Physikalische Chemie; vol. 214; nb. 11; (2000); p. 1479 - 1500 ; (from Gmelin), View in Reaxys 4 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

Si#dotAs(111)-7x7

Pettus, Kharissia A.; Ahmadi, Temer S.; Lanzendorf, Eric J.; Kummel, Andrew C.; Journal of Chemical Physics; vol. 110; nb. 9; (1999); p. 4641 - 4646 ; (from Gmelin), View in Reaxys 5 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

BN hexagonale

Hooley, J. G.; Canadian Journal of Chemistry; vol. 40; (1962); p. 745 - 764, View in Reaxys; vol. B: B-Verb.1; 1.1.8.1, page 65 - 66 ; (from Gmelin), View in Reaxys 6 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

BN

Hooley, J. G.; Canadian Journal of Chemistry; vol. 40; (1962); p. 745 - 764, View in Reaxys; vol. B: B-Verb.1; 1.1.9.1.3.2, page 72 - 72 ; (from Gmelin), View in Reaxys Association (MCS) (1) 1 of 1

Description (Association (MCS))

self-association

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Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1885 - 1885, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investiga- References tion Conformation

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1885 - 1885, View in Reaxys; Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 58 - 58, View in Reaxys; Pauling, L.; Yost, D. M.; Proceedings of the National Academy of Sciences of the United States of America; vol. 18; (1932); p. 415 - 415, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Critical Density (1) Critical Density References [g·cm-3] 1.1 Crystal Phase (2) Description (Crystal Phase)

Goldhammer, D. A.; Verh. Dtsch. Phys. Ges.; vol. 16; (1914); p. 714 - 714, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys References

Structure of the sol- Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 57 - 57, View in Reaxys; vol. I: MVol.2; 95, id page 454 - 456 ; (from Gmelin), View in Reaxys needles

Hannay, J. B.; Journal of the Chemical Society; vol. 26; (1873); p. 817 - 817, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Crystal Property Description (38) Colour & Other Comment (Crystal Properties Property Description) dark brown

reddish brown

References

Kuvychko, Igor V.; Streletskii, Alexey V.; Shustova, Natalia B.; Seppelt, Konrad; Drewello, Thomas; Popov, Alexey A.; Strauss, Steven H.; Boltalina, Olga V.; Journal of the American Chemical Society; vol. 132; nb. 18; (2010); p. 6443 - 6462 ; (from Gmelin), View in Reaxys chlorosulphuric acid

red

Siddiqi, Z. A.; Ansari, N. A.; Aslam, M.; Lutfullah; Zaidi, S. A. A.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb. 1; (1981); p. 30 - 32 ; (from Gmelin), View in Reaxys Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p.

4946 - 4950 ; (from Gmelin), View in Reaxys

green

liq.SO3

Tiar, C.; Mercier, R.; Camelot, M.; Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques; vol. 268; (1969); p. 1825 - 1828, View in Reaxys; vol. S: SVol.3; 3.1.7.5.3.3, page 293 - 294 ; (from Gmelin), View in Reaxys

dark red

POCl3

Gutmann, V.; Z. Anorg. Chem.; vol. 269; (1952); p. 279 - 291, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys

yellowbrown

POCl3

Gutmann, V.; Z. Anorg. Chem.; vol. 269; (1952); p. 279 - 291, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys

yellow

acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158 ; (from Gmelin), View in Reaxys

brown

CCl4

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 610 - 610, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

CHCl3

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 152 - 152, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

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brown

CS2

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

benzene

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

cyclohexane

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

ethyl bromide

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

hexane

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

monochlorbenzene

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

toluene

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

trichloroethylene

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

xylene

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

C2H5OH

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

CH3OH

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

acetic acid anhydride

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

acetone

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

amyl acetate

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

diethylether

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 152 - 152, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

dry glacial acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

ethanol

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

ethyl acetate

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

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yellow

formic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

glacial acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

pyridine

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

water with high Cl(-)-concn.;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 155 - 155, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 156 - 156, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 162 - 162, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys

redbrown

SbCl5

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 78 - 78, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

dark violet

PCl3

Walden, P.; Zeitschrift fuer Physikalische Chemie, Stoechiometrie und Verwandtschaftslehre; vol.

43; (1903); p. 385 - 464, View in Reaxys; vol. P: MVol.C; 188, page 433 - 434, View in Reaxys; Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 425 - 425, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

AsCl3

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 419 - 419, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

liquid SO2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 400 - 400, View in Reaxys; Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 418 - 418, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

liquid SO2Cl2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 423 - 423, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

orange

Chattaway, F. D.; Wadmore, J. D.; Journal of the Chemical Society; vol. 81; (1902); p. 191 203, View in Reaxys; vol. C: MVol.D3; 6.2.6.6.7.3, page 259 - 260 ; (from Gmelin), View in Reaxys

yellow

Liebig, J. v.; Annalen der Physik (Weinheim, Germany); vol. 24; (1832); p. 361, View in Reaxys; Liebig, J. v.; Mag. Pharm.; vol. 34; (1831); p. 31 - 31, View in Reaxys; vol. I: MVol.2; 120, page 504 - 506 ; (from Gmelin), View in Reaxys

Decomposition (1) 1 of 1

Decomposition [°C]

97

Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p. 4946 - 4950 ; (from Gmelin), View in Reaxys Dissociation Energy (1) Comment (Dissoci- References ation Energy) information on dissociation energy

Tamagake, K.; Setser, D. W.; Kolts, J. H.; Journal of Chemical Physics; vol. 74; nb. 8; (1981); p. 4286 - 4305, View in Reaxys; Spanel, P.; Tichy, M.; Smith, D.; Journal of Chemical Physics; vol. 98; nb. 11; (1993); p. 8660 - 8666, View in Reaxys; Bratsch, Steven G.; Polyhedron; vol. 7; (1988); p. 1677 - 1686, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 - 83, View in Reaxys; Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; Wilson, E. D.; Physical Review; vol. 32; (1928); p. 611 - 611, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Electrical Data (2) 1 of 2

Description (Electrical Da- Electronic band structure ta) Diegelmann, M.; Hohla, K.; Rebentrost, F.; Kompa, K. L.; Journal of Chemical Physics; vol. 76; nb. 3; (1982); p. 1233 1247, View in Reaxys; King, George C.; Yencha, Andrew J.; Lopes, M. Cristina A.; Journal of Electron Spectroscopy and Related Phenomena; vol. 114-116; (2001); p. 33 - 40 ; (from Gmelin), View in Reaxys

2 of 2

Description (Electrical Da- Electrical conductivity ta)

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Electric Conductivity [S/cm]

0.00479

Temperature of Electric Conductivity [°C]

35

Comment (Electrical Data) electric conductivity diagram; Liquid Cleaver, Brian; Condlyffe, David H.; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 85; nb. 8; (1989); p. 2453 - 2464 ; (from Gmelin), View in Reaxys Electrical Moment (1) 1 of 1

Description (Electrical Moment)

Dipole moment

Moment (Electrical Moment) [D]

1.202 - 1.208

Method (Electrical Moment)

not given

Bazalgette, G.; White, R.; Loison, J. C.; Trenec, G.; Vigue, J.; Chemical Physics Letters; vol. 244; (1995); p. 195 - 198 ; (from Gmelin), View in Reaxys Electrical Polarizability (1) Description (Elec- Comment (Electritrical Polarizability) cal Polarizability) Polarizability

polarizability = 8.184E-024 ml

References Buechner; Bazalgette; Vigue; Journal of Physical Chemistry A; vol. 101; nb. 41; (1997); p. 7634 - 7638 ; (from Gmelin), View in Reaxys

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour) acid / base behaviour

Drago, Russell S.; Pure and Applied Chemistry; vol. 52; (1980); p. 2261 - 2274 ; (from Gmelin), View in Reaxys

Electrochemical Characteristics (2) 1 of 2

Description (Electrochemical Characteristics)

cyclovoltammetry

Solvent (Electrochemical Characteristics)

further solvent(s)

Comment (Electrochemical Characteristics)

other electrode; potential diagram; neat LiAlCl4*(2.7-3.2)SO2

Lojou; Messina; Perichon; Descroix; Sarre; Journal of the Electrochemical Society; vol. 136; nb. 5; (1989); p. 1270 - 1273 ; (from Gmelin), View in Reaxys 2 of 2

Description (Electrochemical Characteristics)

cyclovoltammetry

Solvent (Electrochemical Characteristics)

thionyl chloride

Comment (Electrochemical Characteristics)

other electrode; potential diagram; 1 M LiAlCl4

Abraham; Alamgir; Journal of the Electrochemical Society; vol. l34; nb. 9; (1987); p. 2112 - 2118 ; (from Gmelin), View in Reaxys Electrochemistry Data (3) Electrochemical Cell Potential [V] Cell + Pt / ICl (0.35M) / KCl (n.) / KCl (n.), Hg2Cl2 / Hg -

Description (Electrochemistry Data)

Comment (Electrochemistry Data)

0.832

References Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 288 - 288, View in Reaxys; vol. I: MVol.1; 43, page 161 164 ; (from Gmelin), View in Reaxys

Decomposition potential

Copyright Š 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

potential value = 0.27 V

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Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 288 - 288, View in Reaxys; Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 392 - 392, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys

2018-07-17 15:20:13

+Zn/ICl/Pt-

Brown, J.; Philosophical Magazine (1798-1977); vol.

31; (1891); p. 460 - 460, View in Reaxys; vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Electron Binding (2) Description (Elec- References tron Binding) Electronic states

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208, View in Reaxys; Stephenson, Thomas A.; Hong, Yujian; Lester, Marsha I.; Journal of Chemical Physics; vol. 94; nb. 6; (1991); p. 4171 - 4181, View in Reaxys; Cutler, J. N.; Bancroft, G. M.; Tan, K. H.; Journal of Chemical Physics; vol. 97; nb. 11; (1992); p. 7932 - 7943, View in Reaxys; Durand, A.; Loison, J. C.; Vigue, J.; Journal of Chemical Physics; vol. 101; nb. 5; (1994); p. 3514 3519, View in Reaxys; Barney, William S.; Western, Colin M.; Janda, Kenneth C.; Journal of Chemical Physics; vol.

113; nb. 17; (2000); p. 7211 - 7223, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 18 - 18, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 - 83, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610, View in Reaxys; Durand, A.; Loison, J. C.; Bazalgette, G.; Gangler, E.; Dalby, F: W.; Vigue, J.; Chemical Physics; vol. 181; (1994); p. 209 - 216 ; (from Gmelin), View in Reaxys

Potential diagram

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208, View in Reaxys; Kitamura, Mamoru; Kondow, Tamotsu; Kuchitsu, Kozo; Munakata, Toshiaki; Kasuya, Takahiro; Journal of Chemical Physics; vol. 82; nb. 11; (1985); p. 4986 - 4990, View in Reaxys; Durand; Loison; Vigue; Journal of Chemical Physics; vol. 106; nb. 2; (1996); p. 477 - 484, View in Reaxys; Brand, J. C. D.; Bussieres, D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 113; (1985); p. 388 - 398, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys

Enthalpy of Formation (9) Enthalpy of Forma- Temperature (Ention [Jmol-1] thalpy of Formation) [°C]

Comment (Enthalpy of Formation)

References

33800

Liquid

Stoelevik, Reidar; Acta Chemica Scandinavica; vol. 43; nb. 9; (1989); p.

860 - 867 ; (from Gmelin), View in Reaxys

enthalpy equation; Gaseous

Morris, J. Mc; Yost, D. M.; Journal of the American Chemical Society; vol. 54; (1932); p. 2256 - 2256, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

248200

Solid

Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p.

58 - 58, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

254500

Solid

Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p.

58 - 58, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

24381

Liquid

Thomsen, J.; Ber.; vol. 15; (1882); p. 3021 - 3021, View in Reaxys; Thomsen, J.; Systematische Durchfuehrung thermochemischer Untersuchungen, aus dem Daenischen uebersetzt von Traube, I., Stuttgart 1906, S. 174, View in Reaxys; Thomsen, J.; Thermochemische Untersuchungen, Leipzig 1882, Bd. 2, S. 307, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

28000

18

Solid

Berthelot, M.; Ann. Chim. Phys.; vol. 21; (1880); p. 371 - 371, View in Reaxys; vol. Cl: MVol.; 66, page 186 - 189 ; (from Gmelin), View in Reaxys

24400

18

Liquid

vol. Cl: MVol.; 66, page 186 - 189, View in Reaxys; Thomsen, J.; Systematische Durchfuehrung thermochemischer Untersuchungen. Deutsche autorisierte Uebersetzung von Traube, J., Enke, Stuttgart 1906, S. 184 ; (from Gmelin), View in Reaxys

28500

Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 136, View in Reaxys; Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 704, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

56900

Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 136, View in Reaxys; Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 704, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

Further Information (28)

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Description (Further Information)

Comment (Further Information)

References

Behaviour as inhibitor

Malcolme-Lawes, David J.; Oldham, Graham; Ziadeh, Yacoub; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 77; (1981); p. 187 195 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Patent; Coover, H. W.; Newton, H. S.; Eastman Kodak Co.; US2972607; (1961); C.A.; (1961); p. 12933 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Singh, B.; Ahuja, N. S.; Journal of the Indian Chemical Society; vol. 35; (1958); p. 508 - 510 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Rao, G.Jagga; Rao, K.Bhaskara; Rao, G.Gopala; Fresenius' Zeitschrift fuer Analytische Chemie; vol. 160; nb. 2; (1958); p. 115 - 117 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Rao, K. B.; Rao, G. G.; Analytica Chimica Acta; vol. 13; (1955); p. 313 - 322 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Sanke Gowda, H.; Bhaskara Rao, K.; Gopala Rao, G.; Analytica Chimica Acta; vol. 12; (1955); p. 504 - 514 ; (from Gmelin), View in Reaxys

Behaviour as inhibitor

Burns, W. G.; Dainton, F. S.; Transactions of the Faraday Society; vol. 48; (1952); p. 52 - 62 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Coleman; McCrosky; Journal of the American Chemical Society; vol. 59; (1937); p. 1460 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Willard, H. H.; Young, P.; Journal of the American Chemical Society; vol. 55; (1933); p. 3260 3269 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Swift, E. H.; Gregory, C. H.; Journal of the American Chemical Society; vol. 52; (1930); p. 901 906 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Patent; Wohl, A.; Ruff, O.; DE129862; (1901) ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

Kane, R.; Philosophical Magazine (1798-1977); vol. 10; (1837); p. 430 - 430 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

Kane, R.; Journal fuer Praktische Chemie (Leipzig); vol. 11; (1837); p. 250 - 250 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

Kane, R.; Philosophical Magazine (1798-1977); vol. 10; (1837); p. 430 - 430 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

Kane, R.; Journal fuer Praktische Chemie (Leipzig); vol. 11; (1837); p. 250 - 250 ; (from Gmelin), View in Reaxys

Behaviour as inhibitor

vol. C: MVol.D3; 2.2.2.1.1, page 48 - 54 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Sb: Org.Comp.1; 1.1.1.1.6.6, page 83 - 87 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. S: MVol.B3; 131, page 1807 - 1808 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Mn: MVol.C2; 2.10.3.22.10.4, page 68 - 69 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Mn: MVol.C2; 2.10.3.22.10.8, page 70 - 73 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. V: MVol.A2; 112, page 579 - 582 ; (from Gmelin), View in Reaxys

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Behaviour as catalyst

vol. V: MVol.A2; 114, page 583 - 585 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. As: MVol.; 113, page 313 - 315 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. As: MVol.; 114, page 315 - 317 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Se: MVol.A1; 78, page 252 - 254 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Hg: MVol.B2; 29, page 456 - 458 ; (from Gmelin), View in Reaxys

Heat Capacity Cp (2) Heat Capacity Cp Temperature (Heat [Jmol-1K-1] Capacity Cp) [°C]

Comment (Heat Capacity Cp)

References

107.07

Liquid

Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 185 - 185, View in Reaxys; Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 187 187, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Gaseous

Strecker, K.; Liebigs Annalen der Chemie; vol. 17; (1882); p. 102 - 102, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Heat Capacity Cv (1) Heat Capacity Cv Temperature (Heat [Jmol-1K-1] Capacity Cv) [°C]

Comment (Heat Capacity Cv)

References

26.43

Gaseous

Strecker, K.; Liebigs Annalen der Chemie; vol. 17; (1882); p. 102 - 102, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

34.79

20 - 100

20 - 100

Interatomic Distances and Angles (2) Description Comment (Interatomic Distances and Angles)

References

Interatomic distances and angles

Chakraborty; Ghosha; European Physical Journal D; vol. 59; nb. 2; (2010); p. 183 - 192 ; (from Gmelin), View in Reaxys

Empirical calcn. (phys. properties)

Interatomic distances and angles

Brand, J. C. D.; Deshpande, . D.; Hoy, A. R.; Woods, E. J.; Canadian Journal of Chemistry; vol.

61; (1983); p. 846 - 849, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 83, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Ionization Potential (3) Ionization Potential Method (Ionization [eV] Potential)

10.2 - 10.8

Photoelectron Spectroscopy

Comment (Ionization Potential)

References

formation of ions described

Nadal, Maria E.; Kleiber, Paul D.; Lineberger; Journal of Chemical Physics; vol. 105; nb. 2; (1996); p. 504 - 514, View in Reaxys; Yencha, Andrew J.; Kaur, Devinder; Canadian Journal of Chemistry; vol. 89; nb. 3; (2011); p. 289 - 296 ; (from Gmelin), View in Reaxys

Vertical ionization; higher ionization potentials available

Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys

higher ionization potentials available

Beckmann, Kai; Leisin, Oskar; Morgner, Harald; Molecular Physics; vol. 59; (1986); p. 829 - 844 ; (from Gmelin), View in Reaxys

Liquid/Liquid Systems (MCS) (1) 1 of 1

Partner (Liquid/Liquid Systems (MCS))

HCl; KCl soln.

Philbrick, F. A.; Journal of the Chemical Society; (1930); p. 2259 - 2259, View in Reaxys; vol. I: MVol.2; 172, page 626 - 628 ; (from Gmelin), View in Reaxys Magnetic Data (1) Description (Magnetic Data) Diamagnetic

References Kido, K.; Sci. Rep. Tohoku Imp. Univ., Ser. 1; vol. 21; (1932); p. 869 - 869, View in Reaxys; vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

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Magnetic Susceptibility (1) Magnetic Suscepti- Temperature (Mag- References bility netic Susceptibility) [10-6cm3mol-1] [°C] -49.4

12

Kido, K.; Sci. Rep. Tohoku Imp. Univ., Ser. 1; vol. 21; (1932); p. 869 - 869, View in Reaxys; vol.

I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Mechanical Properties (1) Description (MeComment (MeReferences chanical Properties) chanical Properties) Molar volume

Liquid

Cleaver, Brian; Condlyffe, David H.; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 85; nb. 8; (1989); p. 2453 - 2464, View in Reaxys; Birk, E.; Z. Anorg. Chem.; vol. 172; (1928); p. 398 - 398, View in Reaxys; Birk, E.; Z. Anorg.

Chem.; vol. 172; (1928); p. 402 - 402, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Molecular Deformation (2) Description (MoReferences lecular Deformation) Vibration rotation interaction constants

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 - 392, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys

Fundamental vibra- Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); tions p. 384 - 392, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Jaywant, S. M.; Journal of Molecular Spectroscopy; vol.

106; (1984); p. 388 - 394, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys Optics (2) Description (Optics)

References

Electrooptical effect

Durand, A.; Loison, J. C.; Vigue, J.; Journal of Chemical Physics; vol. 101; nb. 5; (1994); p. 3514 - 3519 ; (from Gmelin), View in Reaxys

Magnetooptical effect

Righi, A.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 128; (1899); p. 47 - 47, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys

Other Thermochemical Data (4) Description (Other Comment (Other Thermochemical Thermochemical Data) Data) Entropy of vaporization

References

molar entropy of Stoelevik, Reidar; Acta Chemica Scandinavica; vol. 43; nb. 9; (1989); p. 860 - 867 ; (from Gmevaporization = 91 J/ lin), View in Reaxys (mol*K); 98 Deg C

Enthalpy of crystal- molar enthalpy of line phase transition transition = 815 J/mol

Nagasako, N.; Bulletin of the Chemical Society of Japan; vol. 3; (1928); p. 215 - 215, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Enthalpy of crystal- molar enthalpy of line phase transition transition = 849 J/mol

Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 187 - 187, View in Reaxys; Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. Khim. O - va., Chast Khim.; vol. 25; (1893); p. 98 - 98, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Enthalpy of crystal- molar enthalpy of line phase transition transition = 850 J/mol

Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 187 - 187, View in Reaxys; Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. Khim. O - va., Chast Khim.; vol. 25; (1893); p. 98 - 98, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Solubility (MCS) (18) 1 of 18

Comment (Solubility (MCS))

sol. in liq. SO3

Tiar, C.; Mercier, R.; Camelot, M.; Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques; vol. 268; (1969); p. 1825 - 1828, View in Reaxys; vol. S: SVol.3; 3.1.7.5.3.3, page 293 - 294 ; (from Gmelin), View in Reaxys 2 of 18

Comment (Solubility (MCS))

sol. in SO2;

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Bruner, L.; Bekier, E.; Z. phys. Ch.; vol. 84; (1913); p. 570 - 584, View in Reaxys; Satenshtein, A. I.; Viktorov, M. M.; Acta physicokhim. URSS; vol. 7; (1937); p. 883 - 898, View in Reaxys; Walden, P.; Centnerszwer, A.; Teletow, I.; Z. phys. Ch.; vol. 43; (1903); p. 385 - 464, View in Reaxys; vol. S: MVol.B1; 143, page 310 - 315 ; (from Gmelin), View in Reaxys 3 of 18

Comment (Solubility (MCS))

readily soluble in diethylether;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 152 - 152, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 4 of 18

Comment (Solubility (MCS))

soluble in ethanol;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 5 of 18

Comment (Solubility (MCS))

soluble in glacial acetic acid;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 6 of 18

Comment (Solubility (MCS))

sparingly soluble in CHCl3;

Fourneau; Donard; Bulletin des Sciences Pharmacologiques; vol. 27; (1920); p. 565 - 565, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol.

132; (1931); p. 152 - 152, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 7 of 18

Comment (Solubility (MCS))

soluble in CCl4;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 610 - 610, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 8 of 18

Comment (Solubility (MCS))

sol. in SbCl5

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 76 - 81, View in Reaxys; vol. Sb: MVol.B2; 9.6, page 443 - 447 ; (from Gmelin), View in Reaxys 9 of 18

Comment (Solubility (MCS))

slightly soluble in SbCl5;

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 78 - 78, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 10 of 18

Comment (Solubility (MCS))

soluble in C6H5NO2;

Bruner, L.; Bekier, E.; Z. phys. Ch.; vol. 84; (1913); p. 548 - 548, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 11 of 18

Comment (Solubility (MCS))

soluble in CHBr3;

Walden, P.; Z. Anorg. Chem.; vol. 68; (1910); p. 313 - 313, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 12 of 18

Comment (Solubility (MCS))

soluble in POCl3;

Oddo, G.; Tealdi, M.; Gazzetta Chimica Italiana; vol. 33; nb. II; (1903); p. 445 - 445, View in Reaxys; Oddo, G.; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. 10; nb. II; (1901); p. 56 56, View in Reaxys; Oddo, G.; Gazzetta Chimica Italiana; vol. 31; nb. II; (1901); p. 148 - 148, View in Reaxys; Walden, P.; Z. Anorg. Chem.; vol. 68; (1910); p. 312 - 312, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 13 of 18

Comment (Solubility (MCS))

sol. in PCl3;

Walden, P.; Zeitschrift fuer Physikalische Chemie, Stoechiometrie und Verwandtschaftslehre; vol. 43; (1903); p. 385 - 464, View in Reaxys; vol. P: MVol.C; 188, page 433 - 434 ; (from Gmelin), View in Reaxys 14 of 18

Comment (Solubility (MCS))

sol. in liquid SO2;

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2018-07-17 15:20:13

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 400 - 400, View in Reaxys; Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 418 - 418, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 15 of 18

Comment (Solubility (MCS))

soluble in PCl3;

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 425 - 425, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 16 of 18

Comment (Solubility (MCS))

soluble in liquid SO2Cl2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 423 - 423, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 17 of 18

Comment (Solubility (MCS))

readily sol. in POCl3;

Walden, P.; Z. Anorg. Chem.; vol. 25; (1900); p. 209 - 226, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys 18 of 18

Comment (Solubility (MCS))

readily sol. in SnCl4;

Spandau, H.; Hattwig, H.; Zeitschrift fuer Anorganische und Allgemeine Chemie; vol. 25; (1900); p. 209 - 226, View in Reaxys; vol. Sn: MVol.C1; 6.9.7.7, page 311 - 312 ; (from Gmelin), View in Reaxys Transition Point(s) of Crystalline Modification(s) (2) Temperature (Tran- Change of Modifi- References sition Point(s) of cation Crystalline Modification(s)) [°C] -10

from α to α

Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 25; (1893); p. 97 - 97, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

-20 - -15

from α to α

Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 25; (1893); p. 97 - 97, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

Vapour Pressure (9) Vapour Pressure Temperature (Va[Torr] pour Pressure) [°C]

Comment (Vapour Pressure)

References

30

18

103.6

50

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

131.9

55

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

166

60

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

209

65

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

261.7

70

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

48

35

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

62.5

40

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

Drobits, Janet C.; Lester, Marsha I.; Journal of Chemical Physics; vol. 86; nb. 4; (1987); p. 1662 - 1669 ; (from Gmelin), View in Reaxys

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81

45

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol.

54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (1) 1 of 1

Original Text (NMR Spectroscopy)

1

Comment (NMR Spectroscopy)

Signals given

Kind of signal

s, N--CH&3% Z

H NMR (DMSO) α2.9 and 3.1 ppm (s, N--CH3 Z) (s, N--CH3 E) 6H

Patent; Guerbet S.A.; US5616798; (1997); (A) English, View in Reaxys IR Spectroscopy (9) 1 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

25

Comment (IR Spectroscopy)

363 cm**-1 - 365 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 2 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

25

Comment (IR Spectroscopy)

363 cm**-1 - 365 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 3 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

25

Comment (IR Spectroscopy)

393 cm**-1 - 396 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 4 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

25

Comment (IR Spectroscopy)

393 cm**-1 - 396 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 5 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-259.15

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Comment (IR Spectroscopy)

200 cm**-1 - 2000 cm**-1

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 6 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-259.15

Comment (IR Spectroscopy)

200 cm**-1 - 2000 cm**-1

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 7 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Temperature (IR Spectroscopy) [°C]

400

Comment (IR Spectroscopy)

11403 cm**-1 - 14815 cm**-1

Darbyshire, O.; Physical Review; vol. 39; (1932); p. 162 - 162, View in Reaxys; Darbyshire, O.; Physical Review; vol. 40; (1932); p. 366 - 366, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 8 of 9

Description (IR Spectroscopy)

IR

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 9 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

625 cm**-1 - 6670 cm**-1

Marvin, H. H.; Physical Review; vol. 34; (1912); p. 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys Mass Spectrometry (1) Description (Mass Comment (Mass Spectrometry) Spectrometry) Spectrum

Fragmentation pattern

References Wang, Yanmei; Zhang, Song; Wei, Zhengrong; Zhang, Bing; Chemical Physics Letters; vol.

468; nb. 1-3; (2009); p. 14 - 17 ; (from Gmelin), View in Reaxys

UV/VIS Spectroscopy (34) 1 of 34

Description (UV/VIS Spectroscopy)

in the presence of additive(s); Spectrum

Solvent (UV/VIS Spectroscopy)

water

Absorption Maxima (UV/ VIS) [nm]

342

Klyubin; Klyubina; Makovetskaya; Russian Journal of Physical Chemistry A; vol. 91; nb. 4; (2017); p. 645 - 649; Zh. Fiz. Khim.; vol. 91; nb. 4; (2017); p. 620 - 625,6, View in Reaxys 2 of 34

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Absorption Maxima (UV/ VIS) [nm]

455

Klyubin; Klyubina; Makovetskaya; Russian Journal of Physical Chemistry A; vol. 91; nb. 4; (2017); p. 645 - 649; Zh. Fiz. Khim.; vol. 91; nb. 4; (2017); p. 620 - 625,6, View in Reaxys

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3 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Location

supporting information

Fortman, George C.; Boaz, Nicholas C.; Munz, Dominik; Konnick, Michael M.; Periana, Roy A.; Groves, John T.; Brent Gunnoe; Journal of the American Chemical Society; vol. 136; nb. 23; (2014); p. 8393 - 8401, View in Reaxys 4 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Comment (UV/VIS Spectroscopy)

200 nm - 750 nm

Stoimenov, Peter K.; Zaikovski, Vladimir; Klabunde, Kenneth J.; Journal of the American Chemical Society; vol. 125; nb.

42; (2003); p. 12907 - 12913 ; (from Gmelin), View in Reaxys 5 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gaseous matrix

Comment (UV/VIS Spectroscopy)

303.5 nm - 304.5 nm

Yamada, Hidetaka; Taniguchi, Nori; Kawasaki, Masahiro; Matsumi, Yutaka; Gordon, Robert J.; Journal of Chemical Physics; vol. 117; nb. 3; (2002); p. 1130 - 1138 ; (from Gmelin), View in Reaxys 6 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Solvent (UV/VIS Spectroscopy)

not given

Comment (UV/VIS Spectroscopy)

400 nm - 550 nm

Mashnin, T. S.; Chernyshev, A. V.; Krasnoperov, L. N.; Chemical Physics Letters; vol. 207; (1993); p. 105 - 109 ; (from Gmelin), View in Reaxys 7 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

125 nm - 195 nm

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208 ; (from Gmelin), View in Reaxys 8 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

thionyl chloride

Comment (UV/VIS Spectroscopy)

300 nm - 600 nm

Abraham; Alamgir; Journal of the Electrochemical Society; vol. l34; nb. 9; (1987); p. 2112 - 2118 ; (from Gmelin), View in Reaxys 9 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gas

Comment (UV/VIS Spectroscopy)

122 nm - 189 nm

Bibinov, N. K.; Vinogradov, I. P.; Optics and Spectroscopy (Translation of Optika i Spektroskopiya); vol. 59; (1985); p. 191 193; Optika i Spektroskopiya; vol. 59; (1985); p. 317 - 321 ; (from Gmelin), View in Reaxys

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10 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gas

Comment (UV/VIS Spectroscopy)

400 nm - 670 nm

Lilenfeld, H. V.; Whitefield, P. D.; Bradburn, G. R.; Journal of Physical Chemistry; vol. 88; nb. 25; (1984); p. 6158 - 6162 ; (from Gmelin), View in Reaxys 11 of 34

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

338 nm - 420 nm

Karpinski, Zenon J.; Osteryoung, Robert A.; Inorganic Chemistry; vol. 23; (1984); p. 4561 - 4565 ; (from Gmelin), View in Reaxys 12 of 34

Solvent (UV/VIS Spectroscopy)

solid matrix

Comment (UV/VIS Spectroscopy)

300 nm - 560 nm

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 13 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gaseous matrix

Comment (UV/VIS Spectroscopy)

430 nm - 450 nm

Dlabal, M. L.; Eden, J. G.; Applied Physics Letters; vol. 38; (1981); p. 489 - 491 ; (from Gmelin), View in Reaxys 14 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

HOSO2Cl=chlorosulfonic acid

Comment (UV/VIS Spectroscopy)

300 nm - 700 nm

Siddiqi, Z. A.; Ansari, N. A.; Aslam, M.; Lutfullah; Zaidi, S. A. A.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb. 1; (1981); p. 30 - 32 ; (from Gmelin), View in Reaxys 15 of 34

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

298 nm - 648 nm

Tiar, C.; Mercier, R.; Camelot, M.; Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques; vol. 268; (1969); p. 1825 - 1828, View in Reaxys; vol. S: SVol.3; 3.1.7.5.3.3, page 293 - 294 ; (from Gmelin), View in Reaxys 16 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Brown, W. G.; Gibson, G. E.; Physical Review; vol. 40; (1932); p. 529 - 529, View in Reaxys; vol. I: MVol.2; 165, page 612 614 ; (from Gmelin), View in Reaxys 17 of 34

Comment (UV/VIS Spectroscopy)

156 nm - 300 nm

Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 63; (1930); p. 383 - 383, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 171 - 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 18 of 34

Description (UV/VIS Spectroscopy)

Band assignment

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Comment (UV/VIS Spectroscopy)

167 nm - 191 nm

Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 63; (1930); p. 383 - 383, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 171 - 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 19 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Comment (UV/VIS Spectroscopy)

230 nm - 270 nm

Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 63; (1930); p. 383 - 383, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 171 - 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 20 of 34

Description (UV/VIS Spectroscopy)

UV/VIS

Gernez; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 74; (1872); p. 660 - 660, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Philosophical Transactions of the Royal Society of London; vol. 167; (1877); p.

207, View in Reaxys; vol. Cl: MVol.; 72, page 201 - 203, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol.

79; (1932); p. 180 - 180, View in Reaxys; Curtis, W. E.; Darbyshire, O.; Transactions of the Faraday Society; vol. 27; (1931); p. 77 - 77, View in Reaxys; Gernez, D.; Philosophical Magazine (1798-1977); vol. 43; (1872); p. 318 - 318, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 155 - 155, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Philosophical Transactions of the Royal Society of London; vol. 167; nb. I; (1877); p. 210 - 210, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 25; (1877); p. 4 - 4, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys 21 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Absorption Maxima (UV/ VIS) [nm]

670

Curtis, W. E.; Patkowski, J.; Nature (London, United Kingdom); vol. 127; (1931); p. 707 - 707, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 22 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

glacial acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157 ; (from Gmelin), View in Reaxys 23 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CCl4

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157 ; (from Gmelin), View in Reaxys 24 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CHCl3

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 160 - 160 ; (from Gmelin), View in Reaxys 25 of 34

Solvent (UV/VIS Spectroscopy)

not given

Comment (UV/VIS Spectroscopy)

350 nm - 460 nm

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Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 26 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Solvent (UV/VIS Spectroscopy)

neat (no solvent)

Absorption Maxima (UV/ VIS) [nm]

573.5

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 27 of 34

Absorption Maxima (UV/ VIS) [nm]

670

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 28 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CCl4

Comment (UV/VIS Spectroscopy)

270 nm - 600 nm

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 606 - 606, View in Reaxys; vol. I: MVol.2; 170, page 623 - 625 ; (from Gmelin), View in Reaxys 29 of 34

Solvent (UV/VIS Spectroscopy)

CCl4

Absorption Maxima (UV/ VIS) [nm]

464

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 610 - 610 ; (from Gmelin), View in Reaxys 30 of 34

Absorption Maxima (UV/ VIS) [nm]

480

Gibson, G. E.; Ramsperger, H. C.; Physical Review; vol. 30; (1927); p. 598 - 598, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 31 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

acetic acid

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 32 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 33 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

chloroform

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 34 of 34

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Absorption Maxima (UV/ VIS) [nm]

464

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

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Raman Spectroscopy (3) Description (Ram- Location an Spectroscopy)

References

Bands; Spectrum

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Use (17) Laboratory Use and Use Pattern Handling

Location

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Patent; Constantinescu, Anton; Green, Keena Lynn; Humphreys, Eric Roy; Lee, Gary R.; McGarry, Patrick Finbar; US2007/49751; (2007); (A1) English, View in Reaxys

reactant in a onestep catalytic process for production of trifluoromethyl iodide

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information on use

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decompn. above 70°C;

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not very hygroscopic;

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Quantum Chemical Calculations (70)

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Calculated Properties

Method (Quantum Chemical Calculations)

References

Atom distances, an- Ab initio calcns.

Ananthavel; Manoharan; Chemical Physics; vol. 269; nb. 1-3; (2001); p. 49 - 57, gles (LCAO, GO SCF, View in Reaxys; Islam; Ghosh; European Physical Journal D; vol. 61; nb. 2; (2011); p. 341 DIM, SAMO, X-al- 348 ; (from Gmelin), View in Reaxys pha, Hartree-Fock) Atom distances, angles; Equilibrium internuclear distance; Population analysis, charge distribution

Ab initio calcns.

Amezaga, Nancy J. Martinez; Pamies, Silvana C.; Peruchena, Nelida M.; Sosa, Gladis L.; (LCAO, GO SCF, Journal of Physical Chemistry A; vol. 114; nb. 1; (2010); p. 552 - 562 ; (from Gmelin), DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock)

Atomization energy; Dissociation energy, bonding energy

Ab initio calcns.

Grant, Daniel J.; Garner III, Edward B.; Matus, Myrna H.; Nguyen, Minh Tho; Peterson, (LCAO, GO SCF, Kirk A.; Francisco, Joseph S.; Dixon, David A.; Journal of Physical Chemistry A; vol. 114; nb.

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Ab initio calcns.

Tiwary, Amit S.; Sengupta, Partha Sarathi; Mukherjee, Asok K.; Chemical Physics Letters; (LCAO, GO SCF, vol. 433; nb. 4-6; (2007); p. 427 - 431 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dipole moment, di- Ab initio calcns. pole moment deriv- (LCAO, GO SCF, ative DIM, SAMO, X-alpha, Hartree-Fock)

Kucharski, Stanislaw A.; Noga, Jozef; Bartlett, Rodney J.; Journal of Chemical Physics; vol.

88; nb. 2; (1988); p. 1035 - 1040, View in Reaxys; Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612, View in Reaxys; Winkler, R.; Pantelides, S. T.; Journal of Chemical Physics; vol. 106; (1997); p. 7715 - 7719, View in Reaxys; Tiwary, Amit S.; Sengupta, Partha Sarathi; Mukherjee, Asok K.; Chemical Physics Letters; vol. 433; nb. 4-6; (2007); p. 427 - 431 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation El Firdoussi; Esseffar; Bouab; Abboud; Mo; Yanez; Journal of Physical Chemistry A; vol. 108; gles and CI calcn. nb. 47; (2004); p. 10568 - 10577, View in Reaxys; Edvardsson; Danielsson; Karlsson; Eland; Chemical Physics; vol. 332; nb. 2-3; (2007); p. 249 - 254 ; (from Gmelin), View in Reaxys Atom distances, angles; Population analysis, charge distribution; Molecular orbitals; Electronic energy levels

Ab initio calcns.

Filimonov; Krasnokutskaya; Poleshchuk; Lesina; Chaikovskii; Russian Chemical Bulletin; (LCAO, GO SCF, vol. 55; nb. 8; (2006); p. 1328 - 1336 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Excited states

Ab initio calcns.

Cardenas, Carlos; Lamsabhi, Al Mokhtar; Fuentealba, Patricio; Chemical Physics; vol. 322; (LCAO, GO SCF, nb. 3; (2006); p. 303 - 310 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Equilibrium internuclear distance; Dissociation energy, bonding energy; Vibrational constants

Ab initio calcns.

Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol.

(LCAO, GO SCF, 311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Equilibrium interRelativistic calcns. nuclear distance; Dissociation energy, bonding energy; Vibrational constants

Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol.

311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys

Equilibrium interElectron correlation Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol. nuclear distance; and CI calcn.

311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys Dissociation energy, bonding energy; Vibrational constants

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Equilibrium interfurther quantum nuclear distance; chemical calcns.

Dissociation energy, bonding energy; Vibrational constants

Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol.

311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys

Atom distances, an- further quantum gles; Vibrational chemical calcns. constants; Dissociation energy, bonding energy

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184, View in Reaxys; Shepler, Benjamin C.; Balabanov, Nikolai B.; Peterson, Kirk A.; Journal of Physical Chemistry A; vol. 109; nb. 45; (2005); p. 10363 - 10372 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Shepler, Benjamin C.; Balabanov, Nikolai B.; Peterson, Kirk A.; Journal of Physical Chemistry A; vol. 109; nb. 45; (2005); p. 10363 - 10372 ; (from Gmelin), View in Reaxys

Relativistic calcns.

Total energy; Equi- further quantum librium internuclear chemical calcns. distance Atom distances, angles; Dissociation energy, bonding energy; Molecular orbitals; Polarizability, polarizability derivatives; Population analysis, charge distribution

Lee, Sang Yeon; Journal of Physical Chemistry A; vol. 108; nb. 48; (2004); p. 10754 - 10761 ; (from Gmelin), View in Reaxys

Ab initio calcns.

Poleshchuk; Kalinina; Legon; Russian Journal of Coordination Chemistry/Koordinatsionnaya (LCAO, GO SCF, Khimiya; vol. 29; nb. 1; (2003); p. 60 - 65 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- further quantum gles; Atomization chemical calcns. energy

Feller, David; Peterson, Kirk A.; De Jong, Wibe A.; Dixon, David A.; Journal of Chemical Physics; vol. 118; nb. 8; (2003); p. 3510 - 3522 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Vibrational constants; Dipole moment, dipole moment derivative

Relativistic calcns.

Fossgaard; Gropen; Valero, M. Corral; Saue; Journal of Chemical Physics; vol. 118; nb. 23; (2003); p. 10418 - 10430 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Vibrational constants; Dipole moment, dipole moment derivative

Ab initio calcns.

Fossgaard; Gropen; Valero, M. Corral; Saue; Journal of Chemical Physics; vol. 118; nb. 23; (LCAO, GO SCF, (2003); p. 10418 - 10430 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Fine/ hyper fine coupling constants; Atom distances, angles

Ab initio calcns.

Bryce, David L.; Wasylishen, Roderick E.; Autschbach, Jochen; Ziegler, Tom; Journal of the (LCAO, GO SCF, American Chemical Society; vol. 124; nb. 17; (2002); p. 4894 - 4900 ; (from Gmelin), DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock)

Atomization energy further quantum chemical calcns.

Lazarou, Yannis G.; Papadimitriou, Vassileios C.; Prosmitis, Alexandros V.; Papagiannakopoulos, Panos; Journal of Physical Chemistry A; vol. 106; nb. 47; (2002); p. 11502 - 11517 ; (from Gmelin), View in Reaxys

Fine/ hyper fine coupling constants

Malkin, Irina; Malkina, Olga L.; Malkin, Vladimir G.; Chemical Physics Letters; vol. 361; nb.

3-4; (2002); p. 231 - 236, View in Reaxys; Western, C. M.; Barney, W. S.; Clement, S. G.; Slotterback, T. J.; Janda, K. C.; Zeitschrift fuer Physik D: Atoms, Molecules and Clusters; vol. 36; (1996); p. 273 - 284 ; (from Gmelin), View in Reaxys

Ab initio calcns.

(LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Electron correlation Lazarou, Yannis G.; Prosmitis, Alexandros V.; Papadimitriou, Vassileios C.; Papagiannakogles; Vibrational and CI calcn. poulos, Panos; Journal of Physical Chemistry A; vol. 105; nb. 27; (2001); p. 6729 - 6742 ; (from constants Gmelin), View in Reaxys Atom distances, angles; Vibrational constants; Dissociation energy, bonding energy

Ab initio calcns.

Martin, Jan M. L.; Sundermann, Andreas; Journal of Chemical Physics; vol. 114; nb. 8; (LCAO, GO SCF, (2001); p. 3408 - 3420 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

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Potential energy function, potential curve; Rotationalvibrational constants

Other semi-empirical calcns. (Hueckel, PPP)

Von Szentpaly, Laszlo; Gardner, Devon O. Niel; Journal of Physical Chemistry A; vol. 105; nb.

41; (2001); p. 9467 - 9477 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation Grochala; Hoffmann; New Journal of Chemistry; vol. 25; nb. 1; (2001); p. 108 - 115 ; (from gles; Fine/ hyper and CI calcn.

Gmelin), View in Reaxys fine coupling constants Dissociation energy, bonding energy

Ab initio calcns.

(LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Gazquez, Jose L.; Journal of Physical Chemistry A; vol. 101; nb. 49; (1997); p. 9464 - 9469, View in Reaxys; Lazarou, Yannis G.; Prosmitis, Alexandros V.; Papadimitriou, Vassileios C.; Papagiannakopoulos, Panos; Journal of Physical Chemistry A; vol. 105; nb. 27; (2001); p. 6729 6742 ; (from Gmelin), View in Reaxys

Wave function; Fine/ hyper fine coupling constants; Excited states

Valence bond calcns.

Barney, William S.; Western, Colin M.; Janda, Kenneth C.; Journal of Chemical Physics; vol.

113; nb. 17; (2000); p. 7211 - 7223 ; (from Gmelin), View in Reaxys

NQR quadrupole splitting

Ab initio calcns.

(LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Van Lenthe, Erik; Baerends, Evert Jan; Journal of Chemical Physics; vol. 112; nb. 19; (2000); p. 8279 - 8292, View in Reaxys; Poleshchuk; Yakimov; Latoshinska; Nogai; Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya; vol. 26; nb. 11; (2000); p. 773 - 783 ; (from Gmelin), View in Reaxys

Force constant

Ab initio calcns.

Ohwada, Ken; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 56; (LCAO, GO SCF, nb. 4; (2000); p. 629 - 636, View in Reaxys; Li, Jun; Irle, Stephan; Eugen Schwarz; Inorganic DIM, SAMO, X-al- Chemistry; vol. 35; nb. 1; (1996); p. 100 - 109 ; (from Gmelin), View in Reaxys pha, Hartree-Fock)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative; Equilibrium internuclear distance

Zaitsevskii; Teichteil; Vigue; Bazalgette; Chemical Physics Letters; vol. 307; nb. 3-4; (1999); p.

277 - 282 ; (from Gmelin), View in Reaxys

Dissociation enerOther semi-empirigy, bonding energy; cal calcns. (HueckPotential energy el, PPP) function, potential curve

Niel Gardner, Devon O.; Von Szentpaly, Laszlo; Journal of Physical Chemistry A; vol. 103; nb.

46; (1999); p. 9313 - 9322 ; (from Gmelin), View in Reaxys

Excited states; Di- Electron correlation Yabushita, Satoshi; Journal of Molecular Structure: THEOCHEM; vol. 461-462; (1999); p. 523 pole moment, diand CI calcn.

532 ; (from Gmelin), View in Reaxys pole moment derivative; Potential energy function, potential curve; Oscillator strength, transition probability Ionization potential, orbital energy; NQR quadrupole splitting

Semi-empirical NDO calcns.

(CNDO, INDO, MINDO, PCILO)

Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys

Ionization potential, Electron correlation Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsionorbital energy; and CI calcn. naya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys NQR quadrupole splitting Ionization potential, orbital energy; NQR quadrupole splitting; Electronic energy levels

Ab initio calcns.

Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsion(LCAO, GO SCF, naya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Ab initio calcns.

Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; gles; Molecular or- (LCAO, GO SCF, vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys bitals DIM, SAMO, X-alpha, Hartree-Fock)

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Atom distances, an- Electron correlation Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; gles; Molecular or- and CI calcn. vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys bitals Vibrational constants

further quantum chemical calcns.

Seong, Jeonghee; Sun, Hosung; Ratner, Mark A.; Schatz, George C.; Gerber; Journal of Physical Chemistry A; vol. 102; nb. 47; (1998); p. 9345 - 9352 ; (from Gmelin), View in Reaxys

Atom distances, an- Ab initio calcns.

Decker, Stephen A.; Klobukowski, Mariusz; Sakai, Yoshiko; Miyoshi, Eisaku; Journal of Mogles; Vibrational (LCAO, GO SCF, lecular Structure: THEOCHEM; vol. 451; nb. 1-2; (1998); p. 215 - 226 ; (from Gmelin), constants DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock) Atom distances, an- Electron correlation Decker, Stephen A.; Klobukowski, Mariusz; Sakai, Yoshiko; Miyoshi, Eisaku; Journal of Mogles; Vibrational and CI calcn. lecular Structure: THEOCHEM; vol. 451; nb. 1-2; (1998); p. 215 - 226 ; (from Gmelin), constants; CorrelaView in Reaxys tion energy Atom distances, an- Relativistic calcns. gles; Vibrational constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives Atom distances, angles; Vibrational constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Ab initio calcns.

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (LCAO, GO SCF, (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Electron correlation De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; gles; Vibrational and CI calcn.

(1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives Polarizability, polarizability derivatives

Relativistic calcns.

Polarizability, polarizability derivatives

Ab initio calcns.

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (LCAO, GO SCF, (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Polarizability, polarizability derivatives

Electron correlation De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; and CI calcn.

(1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Total energy

Electron correlation Ogawa, Yasushi; Takahashi, Ohgi; Kikuchi, Osamu; Journal of Molecular Structure: THEOand CI calcn.

CHEM; vol. 429; nb. 1-3; (1998); p. 187 - 196 ; (from Gmelin), View in Reaxys

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation Zhang, Yong; Zhao, Cun-Yuan; You, Xiao-Zeng; Journal of Physical Chemistry A; vol. 101; nb. gles; Dipole moand CI calcn.

15; (1997); p. 2879 - 2885 ; (from Gmelin), View in Reaxys ment, dipole moment derivative Atom distances, an- Ab initio calcns. gles; Dipole mo(LCAO, GO SCF, ment, dipole mo-

Zhang, Yong; Zhao, Cun-Yuan; You, Xiao-Zeng; Journal of Physical Chemistry A; vol. 101; nb.

15; (1997); p. 2879 - 2885 ; (from Gmelin), View in Reaxys

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ment derivative; To- DIM, SAMO, X-altal energy pha, Hartree-Fock) Ionization potential, Ab initio calcns.

Ananthavel, Sundaravel P.; Jayaram; Hegde, Manjanath S.; Journal of the Chemical Society orbital energy (LCAO, GO SCF, Faraday Transactions; vol. 92; nb. 10; (1996); p. 1677 - 1679 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock) Equilibrium internuclear distance

Electron correlation Koseki, Shiro; Gordon, Mark S.; Schmidt, Michael W.; Matsunaga, Nikita; Journal of Physiand CI calcn. cal Chemistry; vol. 99; nb. 34; (1995); p. 12764 - 12772 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Semi-empirical NDO calcns.

(CNDO, INDO, MINDO, PCILO)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative

Maksic, Z. B.; Kovacek, D.; Kovacevic, K.; Korenic, D.; Journal of Molecular Structure; vol.

304; (1994); p. 163 - 172 ; (from Gmelin), View in Reaxys

Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612 ; (from Gmelin), View in Reaxys

Dipole moment, di- Electron correlation Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612 ; pole moment deriv- and CI calcn. (from Gmelin), View in Reaxys ative Equilibrium interValence bond nuclear distance; calcns.

Dissociation energy, bonding energy; Vibrational constants

Dotelli, Giovanni; Lombardi, Erminio; Jansen, Laurens; Journal of Molecular Structure; vol.

279; (1993); p. 85 - 92 ; (from Gmelin), View in Reaxys

Potential energy function, potential curve; Transition energies

Electron correlation Tonokura, Kenichi; Matsumi, Yutaka; Kawasaki, Masahiro; Kim, Hong Lae; Yabushita, Saand CI calcn. toshi; et al.; Journal of Chemical Physics; vol. 99; nb. 5; (1993); p. 3461 - 3467 ; (from Gmelin), View in Reaxys

Dipole moment, dipole moment derivative; Quadrupole moment

Ab initio calcns.

Sadlej, Andrzej J.; Journal of Chemical Physics; vol. 96; nb. 3; (1992); p. 2048 - 2053 ; (from (LCAO, GO SCF, Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative; Quadrupole moment

Sadlej, Andrzej J.; Journal of Chemical Physics; vol. 96; nb. 3; (1992); p. 2048 - 2053 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Atomization energy; Ionization potential, orbital energy

Semi-empirical NDO calcns.

(CNDO, INDO, MINDO, PCILO)

Wu, G. S.; Ma, H.; Lin, S. H.; Journal of Chemical Physics; vol. 96; nb. 6; (1992); p. 4518 4525 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Valence bond calcns.

Terent'ev, V. A.; Journal of Structural Chemistry; vol. 33; (1992); p. 738 - 741; Zhurnal Strukturnoi Khimii; vol. 33; (1992); p. 137 - 140 ; (from Gmelin), View in Reaxys

Electronegativity

Ab initio calcns.

Komorowski, Ludwik; Lipinski, Jozef; Chemical Physics; vol. 157; (1991); p. 45 - 60 ; (from (LCAO, GO SCF, Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dissociation energy, bonding energy; Molecular orbitals; Ionization potential, orbital energy; Population analysis, charge distribution

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(CNDO, INDO, MINDO, PCILO)

Population analysis, Other semi-empiricharge distribution; cal calcns. (HueckIonization potential, el, PPP) orbital energy; Quadrupole moment; Electric field

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Bowmaker, Graham A.; Boyd, Peter D. W.; Journal of Molecular Structure; vol. 150; (1987); p.

327 - 344 ; (from Gmelin), View in Reaxys

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gradient; NQR quadrupole splitting Dipole moment, di- Other semi-empiripole moment deriv- cal calcns. (Hueckative; Excited states el, PPP)

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327 - 344 ; (from Gmelin), View in Reaxys

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50; (1980); p. 185 - 189; Zhurnal Obshchei Khimii; vol. 50; (1980); p. 241 - 245 ; (from Gmelin), View in Reaxys

Medchem (2) 1 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lowest lethal dose against rat upon topical application

Biological Species/NCBI ID

rat

Substance RN

3902972View in Reaxys

Qualitative Results

500

Measurement Parameter

LDLo

Unit

mg/kg

Measurement Object

Lethal dose

Quantitative value

500

Kodak Company Reports, 1971, 21; vol. 21; (1971), View in Reaxys 2 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lowest lethal dose against rat upon oral administration

Biological Species/NCBI ID

rat

Substance RN

3902972View in Reaxys

Substance Route of Adm.

oral administration

Qualitative Results

50

Measurement Parameter

LDLo

Unit

mg/kg

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Measurement Object

Lowest lethal dose

Quantitative value

50

Kodak Company Reports, 1971, 21; vol. 21; (1971), View in Reaxys

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