Carbonyl sulfide

Formula: COS
Molecular weight: 60.075
IUPAC Standard InChI: InChI=1S/COS/c2-1-3
IUPAC Standard InChIKey: JJWKPURADFRFRB-UHFFFAOYSA-N
CAS Registry Number: 463-58-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Carbon oxide sulfide; Carbon oxysulfide; COS; Oxycarbon sulfide; UN 2204; Carbon oxide sulphide; carbonyl sulphide
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-33.081	kcal/mol	Review	Chase, 1998	Data last reviewed in March, 1966
Δ_fH°_gas	-33.21 ± 0.25	kcal/mol	Eqk	Bechtold, 1965	Reanalyzed by Cox and Pilcher, 1970, Original value = -33.93 kcal/mol; ALS
Δ_fH°_gas	-33.21 ± 0.25	kcal/mol	Eqk	Terres and Wesemann, 1932	Reanalyzed by Cox and Pilcher, 1970, Original value = -32.868 kcal/mol; ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	55.347	cal/mol*K	Review	Chase, 1998	Data last reviewed in March, 1966

Gas Phase Heat Capacity (Shomate Equation)

C_p° = 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
C_p = 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. to 1200.	1200. to 6000.
A	8.255000	14.41740
B	10.29010	0.415471
C	-6.361791	-0.050187
D	1.515021	0.003372
E	-0.078278	-1.225831
F	-36.20939	-40.30371
G	62.09651	68.74890
H	-33.08009	-33.08009
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in March, 1966	Data last reviewed in March, 1966

Reaction thermochemistry data

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Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

+ Carbonyl sulfide = ( • )

By formula: F^- + COS = (F^- • COS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.	cal/mol*K	N/A	Larson and McMahon, 1985	gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	24.6 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1985	gas phase; B,M

+ Carbonyl sulfide = ( • )

By formula: CH₃⁺ + COS = (CH₃⁺ • COS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	57.2	kcal/mol	PHPMS	McMahon, Heinis, et al., 1988	gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M

Carbonyl sulfide + = +

By formula: COS + H₂O = CO₂ + H₂S

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-7.99 ± 0.23	kcal/mol	Eqk	Terres and Wesemann, 1932	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -8.522 kcal/mol; ALS

Carbonyl sulfide = +

By formula: COS = CO + S

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.77 ± 0.06	kcal/mol	Eqk	Bechtold, 1965	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 7.25 kcal/mol; ALS

(COS⁺ • Carbonyl sulfide ) + = (COS⁺ • 2)

By formula: (COS⁺ • COS) + COS = (COS⁺ • 2COS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.6	kcal/mol	PI	Ono, Osuch, et al., 1981	gas phase; M

COS⁺ + Carbonyl sulfide = (COS⁺ • )

By formula: COS⁺ + COS = (COS⁺ • COS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.2	kcal/mol	PI	Ono, Osuch, et al., 1981	gas phase; M

CS₂⁺ + Carbonyl sulfide = (CS₂⁺ • )

By formula: CS₂⁺ + COS = (CS₂⁺ • COS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.8	kcal/mol	PI	Ono, Osuch, et al., 1981	gas phase; M

Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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
B - John E. Bartmess

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	11.18 ± 0.01	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	150.2	kcal/mol	N/A	Hunter and Lias, 1998	at S; HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	144.0	kcal/mol	N/A	Hunter and Lias, 1998	at S; HL
Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_{(+) ion}	224.	kcal/mol	N/A	N/A
Quantity	Value	Units	Method	Reference	Comment
Δ_fH_{(+) ion,0K}	224.	kcal/mol	N/A	N/A

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.46 ± 0.20	NBIE	Compton, Reinhardt, et al., 1975	See Surber, Ananthavel, et al., 2002, for a claim that EA<0; G3MP2B3 calculations indicate an EA of ca. -0.05 eV, unbound. At the bent geometry of the anion, G3MP2B3 EDE(vert)=0.35 eV bound. The experiment appears to be the vertical EA.; B
>0.39995	ECD	Chen and Wentworth, 1983	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
11.185 ± 0.002	PE	Wang, Reutt, et al., 1988	LL
11. ± 1.	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
11.1736 ± 0.0015	PI	Ono, Osuch, et al., 1981	LLK
11.177 ± 0.002	PE	Potts and Fattahallah, 1980	LLK
11.19 ± 0.05	EI	Hubin-Franskin, Marmet, et al., 1980	LLK
11.174 ± 0.003	PE	Delwiche, Hubin-Franskin, et al., 1980	LLK
11.190	PI	Frey, Gotchev, et al., 1978	LLK
11.22	PE	Natalis, 1973	LLK
11.18 ± 0.01	PE	Frost, Lee, et al., 1973	LLK
11.3	EI	Ferreira and Costa, 1972	LLK
11.189 ± 0.005	PE	Brundle and Turner, 1969	RDSH
11.233 ± 0.005	PE	Brundle and Turner, 1969	RDSH
11.18 ± 0.01	PI	Matsunaga and Watanabe, 1967	RDSH
11.18 ± 0.01	S	Matsunaga and Watanabe, 1967	RDSH
11.22 ± 0.01	PI	Matsunaga and Watanabe, 1967	RDSH
11.23 ± 0.01	S	Matsunaga and Watanabe, 1967	RDSH
11.18 ± 0.01	PI	Dibeler and Walker, 1967	RDSH
11.22	PI	Dibeler and Walker, 1967	RDSH
11.19	PE	Potts and Williams, 1974	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	22. ± 1.	?	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
CO⁺	18. ± 1.	S	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
CO⁺	15.6	S(^-)?	EI	Ferreira and Costa, 1972	LLK
CS⁺	20. ± 1.	O	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
CS⁺	18.7 ± 0.5	O	EI	Hubin-Franskin, Huard, et al., 1978	LLK
CS⁺	16.7	O(^-)?	EI	Ferreira and Costa, 1972	LLK
O⁺	20. ± 1.	CS	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
O⁺	19.45 ± 0.08	CS(^-)	EI	Hubin-Franskin, Huard, et al., 1978	LLK
OS⁺	19.8	C	EI	Ferreira and Costa, 1972	LLK
S⁺	14. ± 1.	CO	EI	Carnovale, Hitchcock, et al., 1982	LBLHLM
S⁺	13.52 ± 0.05	CO	EI	Hubin-Franskin, Huard, et al., 1978	LLK
S⁺	13.7	CO	EI	Ferreira and Costa, 1972	LLK
S⁺	13.65 ± 0.03	CO	PI	Dibeler and Walker, 1967	RDSH

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Squalane	27.	301.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	303.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	304.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	305.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	680.	Condurso, Verzera, et al., 2006	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-101	277.	Zenkevich, 2005	25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; T_start: 50. C; T_end: 250. C

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Bechtold, 1965
Bechtold, V.E., Bestimmung des Standardwertes der freien Reaktionsenthalpie für die Bildung von Kohlenoxysulfid aus Kohlenmonoxyd, Ber. Bunsenges. Phys. Chem., 1965, 69, 326-328. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Terres and Wesemann, 1932
Terres, E.; Wesemann, H., Uber Gleichgewichtsmessungen der teilreaktionen bei der umsetzung von scnwefelkohlenstoff mit wasserdampf im temperaturgebiet von 350° bis 900° C, Angew. Chem., 1932, 45, 795-832. [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

McMahon, Heinis, et al., 1988
McMahon, T.; Heinis, T.; Nicol, G.; Hovey, J.K.; Kebarle, P., Methyl Cation Affinities, J. Am. Chem. Soc., 1988, 110, 23, 7591, https://doi.org/10.1021/ja00231a002 . [all data]

Foster, Williamson, et al., 1974
Foster, M.S.; Williamson, A.D.; Beauchamp, J.L., Photoionization mass spectrometry of trans-azomethane, Int. J. Mass Spectrom. Ion Phys., 1974, 15, 429. [all data]

Ono, Osuch, et al., 1981
Ono, Y.; Osuch, E.A.; Ng, C.Y., Molecular beam photoionization study of OCS, (OCS)₂, (OCS)₃, and OCS.CS₂, J. Chem. Phys., 1981, 74, 1645. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Compton, Reinhardt, et al., 1975
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization of Na, K, and Cs by CO₂, COS, and CS₂: Molecular electron affinities, J. Chem. Phys., 1975, 63, 3821. [all data]

Surber, Ananthavel, et al., 2002
Surber, E.; Ananthavel, S.P.; Sanov, A., Nonexistent electron affinity of OCS and the stabilization of carbonyl sulfide anions by gas phase hydration, J. Chem. Phys., 2002, 116, 5, 1920-1929, https://doi.org/10.1063/1.1433001 . [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Wang, Reutt, et al., 1988
Wang, L.; Reutt, J.E.; Lee, Y.T.; Shirley, D.A., High resolution UV photoelectron spectroscopy of CO₂, COS, and CS₂ using supersonic molecular beams, J. Electron Spectrosc. Relat. Phenom., 1988, 47, 167. [all data]

Carnovale, Hitchcock, et al., 1982
Carnovale, F.; Hitchcock, A.P.; Cook, J.P.D.; Brion, C.E., Absolute dipole oscillator strengths for molecular and dissociative photoionization of Cos(10 - 50eV) and CS₂(10 - 40eV), Chem. Phys., 1982, 66, 249. [all data]

Potts and Fattahallah, 1980
Potts, A.W.; Fattahallah, G.H., High-resolution ultraviolet photoelectron spectroscopy of CO₂, COS and CS₂, J. Phys. B:, 1980, 13, 2545. [all data]

Hubin-Franskin, Marmet, et al., 1980
Hubin-Franskin, M.-J.; Marmet, P.; Huard, D., Excitation and ionization of OCS and CS₂ by electron impact, Int. J. Mass Spectrom. Ion Phys., 1980, 33, 311. [all data]

Delwiche, Hubin-Franskin, et al., 1980
Delwiche, J.; Hubin-Franskin, M.-J.; Caprace, G.; Natalis, P.; Roy, D., On the He(I) and Ne(I) photoelectron spectra of OCS, J. Electron Spectrosc. Relat. Phenom., 1980, 21, 205. [all data]

Frey, Gotchev, et al., 1978
Frey, R.; Gotchev, B.; Peatman, W.B.; Pollak, H.; Schlag, E.W., Photoionization resonance study of the X(²π), A(²π), B(²Σ⁺) and C(²Σ⁺) states of CS₂⁺ and CO_S⁺, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 137. [all data]

Natalis, 1973
Natalis, P., Contribution a la spectroscopie photoelectronique. Effets de l'autoionisation dans less spectres photoelectroniques de molecules diatomiques et triatomiques, Acad. R. Belg. Mem. Cl. Sci. Collect. 8, 1973, 41, 1. [all data]

Frost, Lee, et al., 1973
Frost, D.C.; Lee, S.T.; McDowell, C.A., Photoelectron spectra of OCSe, SCSe, and CSe₂, J. Chem. Phys., 1973, 59, 5484. [all data]

Ferreira and Costa, 1972
Ferreira, M.A.A.; Costa, M.L., Impacto electronico no oxi-sulfureto de carbono: potenciais de aparecimento de io~es positivos, calores de formaca~o e energias de dissociaca~o, Rev. Port. Quim., 1972, 14, 21. [all data]

Brundle and Turner, 1969
Brundle, C.R.; Turner, D.W., Studies on the photoionisation of the linear triatomic molecules: N₂O, COS, CS₂ and CO₂ using high-resolution photoelectron spectroscopy, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 195. [all data]

Matsunaga and Watanabe, 1967
Matsunaga, F.M.; Watanabe, K., Ionization potential and absorption coefficient of COS, J. Chem. Phys., 1967, 46, 4457. [all data]

Dibeler and Walker, 1967
Dibeler, V.H.; Walker, J.A., Mass spectrometric study of the photoionization of small polyatomic molecules, Advan. Mass Spectrom., 1967, 4, 767. [all data]

Potts and Williams, 1974
Potts, A.W.; Williams, T.A., The observation of "forbidden" transitions in He II photoelectron spectra, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 3. [all data]

Hubin-Franskin, Huard, et al., 1978
Hubin-Franskin, M.J.; Huard, D.; Marmet, P., On the heat of formation of CS from CS₂ and OCS, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 263. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Condurso, Verzera, et al., 2006
Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 2006, 72, 10, 924-928, https://doi.org/10.1055/s-2006-946679 . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH_{(+) ion,0K}	Enthalpy of formation of positive ion at 0K
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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