Carbonyl chloride
- Formula: CClO
- Molecular weight: 63.463
- IUPAC Standard InChI: InChI=1S/CClO/c2-1-3
- IUPAC Standard InChIKey: DDKMFOUTRRODRE-UHFFFAOYSA-N
- CAS Registry Number: 2602-42-8
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Vibrational and/or electronic energy levels, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -15.00 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1965 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 63.568 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1965 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. - 1000. | 1000. - 6000. |
|---|---|---|
| A | 9.958710 | 13.43390 |
| B | 4.357541 | 0.271019 |
| C | -1.114441 | -0.055678 |
| D | -0.263689 | 0.003904 |
| E | -0.033675 | -0.758150 |
| F | -18.26540 | -20.84240 |
| G | 74.18229 | 77.28719 |
| H | -15.00000 | -15.00000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1965 | Data last reviewed in December, 1965 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, NIST Free Links, 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 | CO stretch | 1884.59 | gas | IR | Chen, Chu, et al., 2001 | |
| 1 | CO stretch | 1876.7 | vs | Ar | IR | Jacox and Milligan, 1965 Schnockel, Eberlein, et al., 1992 Fridgen and Parnis, 1997 | |
| 1 | CO stretch | 1880 | vs | CO | IR | Jacox and Milligan, 1965 | |
| 2 | Bend | 334.6 | Ar | IR | Schnockel, Eberlein, et al., 1992 | ||
| 3 | CCl stretch | 570.1 | s | Ar | IR | Jacox and Milligan, 1965 Schnockel, Eberlein, et al., 1992 Fridgen and Parnis, 1997 | |
| 3 | CCl stretch | 570 | s | CO | IR | Jacox and Milligan, 1965 | |
Additional references: Jacox, 1994, page 90; Jacox, 2003, page 135
Notes
| s | Strong |
| vs | Very strong |
References
Go To: Top, Gas phase thermochemistry 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Chen, Chu, et al., 2001
Chen, S.-H.; Chu, L.-K.; Chen, Y.-J.; Chen, I-C.; Lee, Y.-P.,
Detection of ClCO with time-resolved Fourier-transform infrared absorption spectroscopy,
Chem. Phys. Lett., 2001, 333, 5, 365, https://doi.org/10.1016/S0009-2614(00)01372-5
. [all data]
Jacox and Milligan, 1965
Jacox, M.E.; Milligan, D.E.,
Matrix Isolation Study of the Reaction of Cl Atoms with CO. The Infrared Spectrum of the Free Radical ClCO,
J. Chem. Phys., 1965, 43, 3, 866, https://doi.org/10.1063/1.1696861
. [all data]
Schnockel, Eberlein, et al., 1992
Schnockel, H.; Eberlein, R.A.; Plitt, H.S.,
Infrared spectra of matrix isolated ClCO and ab initio calculation,
J. Chem. Phys., 1992, 97, 1, 4, https://doi.org/10.1063/1.463980
. [all data]
Fridgen and Parnis, 1997
Fridgen, T.D.; Parnis, J.M.,
Gas-Phase Ion Chemistry of Oxalyl Chloride: An Electron Bombardment Matrix Isolation FTIR Spectroscopic Study,
J. Phyd. Chem. A, 1997, 101, 28, 5117, https://doi.org/10.1021/jp971061v
. [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]
Jacox, 2003
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement B,
J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629
. [all data]
Notes
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- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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