Chlorine isocyanate
- Formula: CClNO
- Molecular weight: 77.470
- IUPAC Standard InChI: InChI=1S/CClNO/c2-3-1-4
- IUPAC Standard InChIKey: IDKXMGZRWKCTGA-UHFFFAOYSA-N
- CAS Registry Number: 13858-09-8
- Chemical structure:
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | >52.9 | kcal/mol | Eqk | Bell and Coombe, 1985 | or =52.9 kcal/mol |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.72 ± 0.01 | PE | Frost, MacDonald, et al., 1980 | LLK |
Vibrational and/or electronic energy levels
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Marilyn E. Jacox
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a' | 1 | NCO a-stretch | 2212.2 | vs | gas | IR | Nachbaur and Gottardi, 1966 Eysel and Nachbaur, 1971 DeVore, 1987 |
| 2 | NCO s-stretch | 1306.6 | w | gas | IR | Nachbaur and Gottardi, 1966 Eysel and Nachbaur, 1971 DeVore, 1987 | |
| 3 | 707.7 | w m | gas | IR | Nachbaur and Gottardi, 1966 Eysel and Nachbaur, 1971 DeVore, 1987 | ||
| 4 | 607.7 | w | gas | IR | DeVore, 1987 | ||
| a | 6 | NCO bend | 559.0 | w m | gas | IR | Nachbaur and Gottardi, 1966 Eysel and Nachbaur, 1971 DeVore, 1987 |
Additional references: Jacox, 1994, page 198; Hocking and Gerry, 1972; Hocking, Williams, et al., 1975
Notes
| w | Weak |
| m | Medium |
| vs | Very strong |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bell and Coombe, 1985
Bell, D.D.; Coombe, R.D.,
Photodissociation of chlorine isocyanate,
J. Chem. Phys., 1985, 82, 1317-1322. [all data]
Frost, MacDonald, et al., 1980
Frost, D.C.; MacDonald, C.B.; McDowell, C.A.; Westwood, N.P.C.,
The HeI photoelectron spectra of the halogen azides, XN3(X=Cl and Br) and the halogen isocyanates, XNCO(X=Cl, Br and I),
Chem. Phys., 1980, 47, 111. [all data]
Nachbaur and Gottardi, 1966
Nachbaur, E.; Gottardi, W.,
Darstellung und Eigenschaften von Chlorisocyanat,
Montash. Chem., 1966, 97, 1, 115, https://doi.org/10.1007/BF00905495
. [all data]
Eysel and Nachbaur, 1971
Eysel, H.H.; Nachbaur, E.,
Schwingungsspektrum und Kraftkonstanten von Chlorisocyanat CINCO,
Z. Anorg. Allg. Chem., 1971, 381, 1, 71, https://doi.org/10.1002/zaac.19713810108
. [all data]
DeVore, 1987
DeVore, T.C.,
The infrared spectra of the halogen isocyanate and thiocyanate vapor molecules,
J. Mol. Struct., 1987, 162, 3-4, 287, https://doi.org/10.1016/0022-2860(87)87060-6
. [all data]
Jacox, 1994
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]
Hocking and Gerry, 1972
Hocking, W.H.; Gerry, M.C.L.,
The microwave spectrum and structure of chlorine isocyanate,
J. Mol. Spectrosc., 1972, 42, 3, 547, https://doi.org/10.1016/0022-2852(72)90229-9
. [all data]
Hocking, Williams, et al., 1975
Hocking, W.H.; Williams, M.L.; Gerry, M.C.L.,
Further study of the microwave spectrum of chlorine lsocyanate: The substitution structure and nuclear quadrupole coupling,
J. Mol. Spectrosc., 1975, 58, 2, 250, https://doi.org/10.1016/0022-2852(75)90111-3
. [all data]
Notes
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- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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