Ethyne, chloro-
- Formula: C2HCl
- Molecular weight: 60.482
- IUPAC Standard InChI: InChI=1S/C2HCl/c1-2-3/h1H
- IUPAC Standard InChIKey: DIWKDXFZXXCDLF-UHFFFAOYSA-N
- CAS Registry Number: 593-63-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Acetylene, chloro-; Chloroacetylene; Chloroethyne; Ethynyl chloride; Monochloroacetylene; C2HCl; 1-Chloroacetylene
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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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 213.80 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1968 |
| ΔfH°gas | 226. ± 10. | kJ/mol | Review | Manion, 2002 | estimate based on a diverse set of quantum calculations; DRB |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 241.99 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1968 |
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 (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 1400. | 1400. to 6000. |
|---|---|---|
| A | 54.00456 | 79.66587 |
| B | 31.27360 | 3.739003 |
| C | -12.19971 | -0.683887 |
| D | 1.881603 | 0.043788 |
| E | -0.710548 | -9.923236 |
| F | 194.0301 | 169.7369 |
| G | 294.5498 | 312.5067 |
| H | 213.8024 | 213.8024 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1968 | Data last reviewed in December, 1968 |
Reaction thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
=
+
By formula: C2H2Cl2 = C2HCl + HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.6 | kJ/mol | Kin | Laursen and Pimentel, 1989 | gas phase; Photolysis |
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: Takehiko Shimanouchi
Symmetry: C∞ν Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| σ+ | 1 | CH str | 3340 | B | 3340 VS | gas | ||||
| σ+ | 2 | CC str | 2110 | B | 2110 VS | gas | ||||
| σ+ | 3 | CCl str | 756 | B | 756 VS | gas | ||||
| π | 4 | CH bend | 604 | B | 604 S | gas | ||||
| π | 5 | CCCl bend | 326 | B | 326 W | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| W | Weak |
| B | 1~3 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Manion, 2002
Manion, J.A.,
Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons,
J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703
. [all data]
Laursen and Pimentel, 1989
Laursen, S.L.; Pimentel, G.C.,
Matrix-induced intersystem crossing in the photochemistry of the 1,2-dichloroethenes,
J. Phys. Chem., 1989, 93, 2328-2333. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References
- 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 ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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