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
The 3d structure may be viewed using Java or Javascript.
Other names: Carbon oxide sulfide; Carbon oxysulfide; COS; Oxycarbon sulfide; UN 2204; Carbon oxide sulphide; carbonyl sulphide
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Phase change data

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

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_triple	134.31	K	N/A	Clusius and Weigand, 1940	Uncertainty assigned by TRC = 0.2 K; see property X for dP/dT for c-l equil.; TRC
T_triple	134.33	K	N/A	Kemp and Giauque, 1937	Uncertainty assigned by TRC = 0.02 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	378.8	K	N/A	Robinson and Senturk, 1979	Uncertainty assigned by TRC = 0.1 K; Vis in bomb with window, TE cal vs PRT,; TRC
Quantity	Value	Units	Method	Reference	Comment
P_c	62.66	atm	N/A	Robinson and Senturk, 1979	Uncertainty assigned by TRC = 0.05 atm; TRC
Quantity	Value	Units	Method	Reference	Comment
V_c	0.1351	l/mol	N/A	Robinson and Senturk, 1979	Uncertainty assigned by TRC = 0.002 l/mol; Vis in bomb with window, PP with differential pressure trans; TRC

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference	Comment
4.4230	222.91	N/A	Kemp and Giauque, 1937, 2	P = 101.325 kPa; DH
4.88	176.	N/A	Dykyj, Svoboda, et al., 1999	Based on data from 161. to 284. K.; AC
4.37	299.	N/A	Dykyj, Svoboda, et al., 1999	Based on data from 284. to 379. K.; AC
4.66	209.	A	Stephenson and Malanowski, 1987	Based on data from 140. to 224. K.; AC
4.54 ± 0.02	214.	N/A	Frank and Clusius, 1939	AC
4.66	209.	N/A	Kemp and Giauque, 1937, 2	Based on data from 162. to 224. K.; AC

Entropy of vaporization

Δ_vapS (cal/mol*K)	Temperature (K)	Reference	Comment
19.84	222.91	Kemp and Giauque, 1937, 2	P; DH

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)

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Temperature (K)	A	B	C	Reference	Comment
161.8 to 223.84	4.0379	808.49	-22.72	Kemp and Giauque, 1937, 2	Coefficents calculated by NIST from author's data.

Enthalpy of fusion

Δ_fusH (kcal/mol)	Temperature (K)	Reference	Comment
1.130	134.33	Kemp and Giauque, 1937, 2	DH

Entropy of fusion

Δ_fusS (cal/mol*K)	Temperature (K)	Reference	Comment
8.413	134.33	Kemp and Giauque, 1937, 2	DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

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

Go To: Top, Phase change data, Reaction thermochemistry data, References, Notes

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

References

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

Clusius and Weigand, 1940
Clusius, K.; Weigand, K., Melting Curves of the Gases A, Kr, Xe, CH4, CH3D, CD4, C2H4, C2H6, COS, and PH3 to 200 Atmospheres Pressure. The Chane of Volume on Melting, Z. Phys. Chem., Abt. B, 1940, 46, 1-37. [all data]

Kemp and Giauque, 1937
Kemp, J.D.; Giauque, W.F., Carbonyl Sulfide. The Heat Capacity, Vapor Pressure and Heats of Fusion ad Vaporization. The Third Law of Thermodynamics and Orientation Equilibrium in the Solid, J. Am. Chem. Soc., 1937, 59, 79. [all data]

Robinson and Senturk, 1979
Robinson, D.B.; Senturk, N.H., The vapor pressure and critical properties of carbonyl sulfide, J. Chem. Thermodyn., 1979, 11, 461. [all data]

Kemp and Giauque, 1937, 2
Kemp, J.D.; Giauque, W.F., Carbonyl sulfide. The heat capacity, vapor pressure, and heats of fusion and vaporization. The third law of thermodynamics and orientation equilibrium in the solid, J. Am. Chem. Soc., 1937, 59, 79-84. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Frank and Clusius, 1939
Frank, A.; Clusius, K., Z. Phys. Chem. Abt. B, 1939, 42, 395. [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]

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]

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

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]

Notes

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, References

Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
T_c	Critical temperature
T_triple	Triple point temperature
V_c	Critical volume
Δ_fH_{(+) ion,0K}	Enthalpy of formation of positive ion at 0K
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
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
Δ_vapH	Enthalpy of vaporization
Δ_vapS	Entropy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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