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
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes
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 | >221. | kJ/mol | Eqk | Bell and Coombe, 1985 | or =52.9 kcal/mol |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
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
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
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, 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
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- 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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