Ethyne, dichloro-

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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
Δfgas209.62kJ/molReviewChase, 1998Data last reviewed in December, 1968
Δfgas227. ± 14.kJ/molReviewManion, 2002estimate based on a diverse set of quantum calculations; DRB
Quantity Value Units Method Reference Comment
gas,1 bar272.03J/mol*KReviewChase, 1998Data 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 1200.1200. to 6000.
A 61.9495684.88081
B 35.384171.284146
C -20.38968-0.249917
D 4.4889730.016798
E -0.465554-5.244267
F 188.1846171.9524
G 334.6924357.8454
H 209.6184209.6184
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1968 Data last reviewed in December, 1968

Condensed 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: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Δfliquid199. ± 14.kJ/molReviewManion, 2002derived from recommended ΔfHgas° and Δvap

Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tfus147.15KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Δvap27.4 ± 1.2kJ/molReviewManion, 2002estimated from Tb using DvH/Tb correlation for other chlorinated hydrocarbons; DRB

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Reaction 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

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

Ethylene, 1,2-dichloro-, (Z)- = Hydrogen + Ethyne, dichloro-

By formula: C2H2Cl2 = H2 + C2Cl2

Quantity Value Units Method Reference Comment
Δr16.kJ/molKinLaursen and Pimentel, 1989gas phase; Photolysis

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.9eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.9PEMaier and Thommen, 1984LBLHLM
10.03 ± 0.01PEKlapstein, Maier, et al., 1983LBLHLM
10.0PEBock, Ried, et al., 1981LLK
10.3 ± 0.1EIKloster-Jensen, Pascual, et al., 1970RDSH
10.09PEHeilbronner, Hornung, et al., 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl+15.4 ± 0.1CClEIKloster-Jensen, Pascual, et al., 1970RDSH

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 820

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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:   Dxh     Symmetry Number σ = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

σg+ 1 CC str 2234  D  ia 2234 S p liq.
σg+ 2 CCl str 477  D  ia 477 M p liq.
σu+ 3 CCl str 988  C 988 VS gas  ia
πg 4 CCCl deform 333  D  ia 333 VS dp liq.
πu 5 CCCl deform 172  C 172 S gas  ia

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
iaInactive
pPolarized
dpDepolarized
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [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]

Maier and Thommen, 1984
Maier, J.P.; Thommen, F., Relaxation dynamics of open-shell cations studied by photoelectron-photon coincidence spectroscopy, Gas Phase Ion Chem., 1984, 3, 357. [all data]

Klapstein, Maier, et al., 1983
Klapstein, D.; Maier, J.P.; Zambach, W., Emission spectra of rotationally cooled dihaloacetylene cations in the gas phase: A2Π(Ω,g) → x2Π(Ω,u) band systems, Chem. Phys., 1983, 77, 463. [all data]

Bock, Ried, et al., 1981
Bock, H.; Ried, W.; Stein, U., Analyse und optimierung von gasphasen-reaktionen, 19. Pyrolyse von cyclobuten-1,2-dionen zu acetylenen, Chem. Ber., 1981, 114, 673. [all data]

Kloster-Jensen, Pascual, et al., 1970
Kloster-Jensen, E.; Pascual, C.; Vogt, J., Mass spectrometric studies of mono- and di-haloacetylenes,, Helv. Chim. Acta, 1970, 53, 2109. [all data]

Heilbronner, Hornung, et al., 1970
Heilbronner, E.; Hornung, V.; Kloster-Jensen, E., Die Photoelektron-Spektren der Dihalogen-acetylene, Helv. Chim. Acta, 1970, 53, 331. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]


Notes

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