Acetonitrile

Formula: C₂H₃N
Molecular weight: 41.0519
IUPAC Standard InChI: InChI=1S/C2H3N/c1-2-3/h1H3
IUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
CAS Registry Number: 75-05-8
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: Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl cyanide; CH3CN; Acetonitril; Cyanure de methyl; USAF EK-488; Methylkyanid; NA 1648; NCI-C60822; Rcra waste number U003; UN 1648; Ethanonitrile
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Information on this page:
Other data available:
- Phase change data
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Henry's Law data
- Ion clustering data
- IR Spectrum
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Vibrational and/or electronic energy levels
- Gas Chromatography
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase thermochemistry data

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

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	74.04 ± 0.37	kJ/mol	Ccr	An and Mansson, 1983
Δ_fH°_gas	65.86	kJ/mol	Ccr	Hall and Baldt, 1971

Condensed phase thermochemistry data

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	40.56 ± 0.40	kJ/mol	Ccr	An and Mansson, 1983	ALS
Δ_fH°_liquid	31.4	kJ/mol	Ccr	Hall and Baldt, 1971	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-1256.33 ± 0.30	kJ/mol	Ccr	An and Mansson, 1983	ALS
Δ_cH°_liquid	-1247.2 ± 7.2	kJ/mol	Ccr	Hall and Baldt, 1971	ALS
Δ_cH°_liquid	-1270.	kJ/mol	Ccb	Lemoult and Jungfleisch, 1909	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	149.62	J/mol*K	N/A	Putnam, McEachern, et al., 1965	DH

Constant pressure heat capacity of liquid

C_p,liquid (J/mol*K)	Temperature (K)	Reference	Comment
91.69	298.15	Kolker, Kulikov, et al., 1992	T = 283 to 323 K.; DH
77.4	298.15	Mirzaliev, Shakhuradov, et al., 1987	T = 253 to 353 K. Unsmoothed experimental datum given as 1.863 kJ/kgK at 293 K. Cp(liq) = 1.2838 + 0.0004369T/K + 5.3125x10-6T2/K2 kJ/kgK (253 to 353 K).; DH
81.8	303.15	Guseinov and Mirzaliev, 1984	T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH
91.7	298.15	de Visser and Somsen, 1979	DH
91.7	298.15	de Visser and Somsen, 1979	DH
91.7	298.15	De Visser, Heuvelsland, et al., 1978	DH
82.5	297.	Hall and Baldt, 1971	DH
91.46	298.15	Putnam, McEachern, et al., 1965	T = 20 to 300 K.; DH

Reaction thermochemistry data

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

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar

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Reactions 1 to 50

+ Acetonitrile = ( • )

By formula: Cl^- + C₂H₃N = (Cl^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61. ± 10.	kJ/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	65.7	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	65.7	J/mol*K	PHPMS	Yamabe, Furumiya, et al., 1986	gas phase; M
Δ_rS°	59.8	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	59.8	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Δ_rS°	89.5	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	42.68 ± 0.84	kJ/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	38. ± 8.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	37. ± 11.	kJ/mol	TDAs	Yamabe, Furumiya, et al., 1986	gas phase; B
Δ_rG°	42.26 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	38. ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

+ Acetonitrile = ( • )

By formula: Br^- + C₂H₃N = (Br^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	59.8 ± 4.2	kJ/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rH°	50.6 ± 1.7	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	54.0 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	54.0 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	54.0	kJ/mol	HPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	51.0	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	69.0	J/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	36.4 ± 0.84	kJ/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	37. ± 8.4	kJ/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δ_rG°	38.5 ± 2.9	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	33. ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

+ Acetonitrile = ( • )

By formula: I^- + C₂H₃N = (I^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	49.8 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	46.4 ± 1.7	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	46.4 ± 4.6	kJ/mol	LPES	Dessent, Bailey, et al., 1995	gas phase; B
Δ_rH°	46.02 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	50.	kJ/mol	PHPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	57.7	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	76.1	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	27. ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B
Δ_rG°	28. ± 8.4	kJ/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δ_rG°	28.9 ± 2.1	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

CN^- + Acetonitrile = (CN^- • )

By formula: CN^- + C₂H₃N = (CN^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	57.7 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Δ_rH°	69. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rH°	65.69	kJ/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	90.8	J/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	59.4	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Δ_rS°	102.	J/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	40. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B
Δ_rG°	38. ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rG°	38.5	kJ/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B

C₂H₂N^- + = Acetonitrile

By formula: C₂H₂N^- + H⁺ = C₂H₃N

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1560. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1544. ± 19.	kJ/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	1562. ± 11.	kJ/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	1568. ± 8.4	kJ/mol	D-EA	Zimmerman and Brauman, 1977	gas phase; B
Δ_rH°	1534. ± 19.	kJ/mol	EIAE	Heni and Illenberger, 1986	gas phase; From MeCN; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1528. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1530. ± 8.4	kJ/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B
Δ_rG°	1536. ± 8.8	kJ/mol	H-TS	Zimmerman and Brauman, 1977	gas phase; B

( • Acetonitrile ) + = ( • 2)

By formula: (I^- • C₂H₃N) + C₂H₃N = (I^- • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.51 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	46.4 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	46.4 ± 1.7	kJ/mol	N/A	Dessent, Bailey, et al., 1995	gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δ_rH°	43.93	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	77.0	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	87.0	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	20.5 ± 3.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	18.0	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

C₂H₄N⁺ + Acetonitrile = (C₂H₄N⁺ • )

By formula: C₂H₄N⁺ + C₂H₃N = (C₂H₄N⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	130. ± 9.6	kJ/mol	CID	Honma, Sunderlin, et al., 1993	gas phase; guided ion beam CID; M
Δ_rH°	121.	kJ/mol	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rH°	125.	kJ/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rH°	125.	kJ/mol	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rH°	126.	kJ/mol	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	114.	J/mol*K	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rS°	104.	J/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rS°	103.	J/mol*K	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rS°	120.	J/mol*K	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M

+ Acetonitrile = ( • )

By formula: F^- + C₂H₃N = (F^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	103. ± 8.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δ_rH°	66.9 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	95.8	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	56.1	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	74. ± 14.	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δ_rG°	50.2 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Cl^- • 3C₂H₃N) + C₂H₃N = (Cl^- • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.6 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	37.7 ± 3.3	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	25.9	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	111.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	45.2	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	12. ± 5.0	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	12.6	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Br^- • 3C₂H₃N) + C₂H₃N = (Br^- • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	36.4 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	35.6 ± 3.3	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	23.0	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	82.0	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	45.6	J/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	12. ± 5.0	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	9.20	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Cl^- • 2C₂H₃N) + C₂H₃N = (Cl^- • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	46.9 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	50.2 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	44.35	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	82.0	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	84.1	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	22. ± 5.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	19.2	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • Acetonitrile ) + = ( • 2)

By formula: (Cl^- • C₂H₃N) + C₂H₃N = (Cl^- • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	52.3 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	50.2 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	51.04	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	68.2	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	79.1	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32. ± 5.0	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	27.6	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 2 Acetonitrile ) + = ( • 3)

By formula: (I^- • 2C₂H₃N) + C₂H₃N = (I^- • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.5 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	40.6 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	38.9	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	83.3	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	92.5	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	13.4 ± 3.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	11.3	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Br^- • 2C₂H₃N) + C₂H₃N = (Br^- • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.5 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	43.5 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	41.84	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	69.9	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	90.8	J/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18. ± 5.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	15.1	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • Acetonitrile ) + = ( • 2)

By formula: (Br^- • C₂H₃N) + C₂H₃N = (Br^- • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	49.0 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	48.1 ± 2.9	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	49.37	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	71.1	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	85.4	J/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	28. ± 5.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	24.3	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

By formula: (F^- • 4C₂H₃N) + C₂H₃N = (F^- • 5C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.12 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	22.2	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	124.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	31.	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	10.9 ± 3.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	13.0	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 2 Acetonitrile ) + = ( • 3)

By formula: (F^- • 2C₂H₃N) + C₂H₃N = (F^- • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	63.2 ± 4.2	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	48.95	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	93.7	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	74.9	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	35. ± 10.	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	26.8	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • Acetonitrile ) + = ( • 2)

By formula: (F^- • C₂H₃N) + C₂H₃N = (F^- • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	74.1 ± 6.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	53.97	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	95.8	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	61.9	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	45. ± 14.	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	35.6	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

By formula: (F^- • 3C₂H₃N) + C₂H₃N = (F^- • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	53.6 ± 2.1	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	43.51	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	82.0	J/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	21. ± 7.9	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	18.8	kJ/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

C₃H₉Sn⁺ + Acetonitrile = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₂H₃N = (C₃H₉Sn⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	157.	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	131.	J/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
87.9	525.	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

(C₂H₄N⁺ • • 2 Acetonitrile ) + = (C₂H₄N⁺ • 2 • 2)

By formula: (C₂H₄N⁺ • H₂O • 2C₂H₃N) + H₂O = (C₂H₄N⁺ • 2H₂O • 2C₂H₃N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.	kJ/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.	J/mol*K	N/A	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
12.	316.	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M

C₂H₂N^- + Acetonitrile = (C₂H₂N^- • )

By formula: C₂H₂N^- + C₂H₃N = (C₂H₂N^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	53.6 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Δ_rH°	65.69	kJ/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	95.4	J/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	56.1	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	37. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B
Δ_rG°	37.2	kJ/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B

( • 7 Acetonitrile ) + = ( • 8)

By formula: (Cl^- • 7C₂H₃N) + C₂H₃N = (Cl^- • 8C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.5	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Δ_rH°	12. ± 5.0	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	N/A	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	-1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B

(C₂H₄N⁺ • Acetonitrile • 4) + = (C₂H₄N⁺ • 2 • 4)

By formula: (C₂H₄N⁺ • C₂H₃N • 4H₂O) + C₂H₃N = (C₂H₄N⁺ • 2C₂H₃N • 4H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	60.2	kJ/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.	J/mol*K	N/A	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
31.	318.	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M

(CH₆N⁺ • 2 Acetonitrile ) + = (CH₆N⁺ • • 2)

By formula: (CH₆N⁺ • 2C₂H₃N) + CH₄S = (CH₆N⁺ • CH₄S • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.	kJ/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.	J/mol*K	N/A	Meot-Ner (Mautner) and Sieck, 1985	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
10.	270.	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; Entropy change calculated or estimated; M

C₁₁H₁₀⁺ + Acetonitrile = (C₁₁H₁₀⁺ • )

By formula: C₁₁H₁₀⁺ + C₂H₃N = (C₁₁H₁₀⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.3	kJ/mol	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.	J/mol*K	N/A	El-Shall and Meot-Ner (Mautner), 1987	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
19.	303.	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; Entropy change calculated or estimated; M

( • 6 Acetonitrile ) + = ( • 7)

By formula: (Cl^- • 6C₂H₃N) + C₂H₃N = (Cl^- • 7C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.3 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	16. ± 4.6	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	128.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.8 ± 5.9	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

By formula: (Cl^- • 4C₂H₃N) + C₂H₃N = (Cl^- • 5C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.0 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	24.3 ± 3.8	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	113.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.1 ± 3.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

By formula: (I^- • 3C₂H₃N) + C₂H₃N = (I^- • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.6 ± 0.42	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	31.0 ± 3.3	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	80.8	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.4 ± 1.7	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

By formula: (I^- • 4C₂H₃N) + C₂H₃N = (I^- • 5C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	29.7 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	44.4 ± 3.8	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	79.1	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.9 ± 5.9	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 5 Acetonitrile ) + = ( • 6)

By formula: (Cl^- • 5C₂H₃N) + C₂H₃N = (Cl^- • 6C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.7 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	24. ± 4.2	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	122.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.3 ± 3.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

By formula: (Br^- • 4C₂H₃N) + C₂H₃N = (Br^- • 5C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	35.6 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	24.3 ± 3.8	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.9	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.5 ± 5.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 5 Acetonitrile ) + = ( • 6)

By formula: (Br^- • 5C₂H₃N) + C₂H₃N = (Br^- • 6C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.5 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	23. ± 4.2	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	94.1	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.0 ± 3.8	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 6 Acetonitrile ) + = ( • 7)

By formula: (Br^- • 6C₂H₃N) + C₂H₃N = (Br^- • 7C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.2 ± 1.3	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	13. ± 4.6	kJ/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	95.8	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3. ± 5.4	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 6 Acetonitrile ) + = ( • 7)

By formula: (F^- • 6C₂H₃N) + C₂H₃N = (F^- • 7C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	35.6	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	120.	J/mol*K	N/A	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.42	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B

C₉H₉N₃O₃W (cr) = 0.5 (g) + 0.5 (cr) + 3 Acetonitrile (g)

By formula: C₉H₉N₃O₃W (cr) = 0.5C₆O₆W (g) + 0.5W (cr) + 3C₂H₃N (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	195.	kJ/mol	TD-HFC	Adedeji, Connor, et al., 1978	The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -415. kJ/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS

C₇H₄N₂O₂^- + Acetonitrile = (C₇H₄N₂O₂^- • )

By formula: C₇H₄N₂O₂^- + C₂H₃N = (C₇H₄N₂O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	58.2 ± 8.4	kJ/mol	N/A	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	120.	J/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	17. ± 8.4	kJ/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

C₇H₇NO₃^- + Acetonitrile = (C₇H₇NO₃^- • )

By formula: C₇H₇NO₃^- + C₂H₃N = (C₇H₇NO₃^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	57.7 ± 8.4	kJ/mol	N/A	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	95.0	J/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	28. ± 8.4	kJ/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

( • 4 Acetonitrile ) + = ( • 5)

By formula: (Na⁺ • 4C₂H₃N) + C₂H₃N = (Na⁺ • 5C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	53. ± 3.	kJ/mol	CIDT	Valina, 2001	CH3CN is fifth ligand; RCD
Δ_rH°	53.1	kJ/mol	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	172.	J/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M

C₇H₄F₃NO₂^- + Acetonitrile = (C₇H₄F₃NO₂^- • )

By formula: C₇H₄F₃NO₂^- + C₂H₃N = (C₇H₄F₃NO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	55.6 ± 8.4	kJ/mol	N/A	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	97.9	J/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23. ± 8.4	kJ/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

( • 2 Acetonitrile ) + = ( • 3)

By formula: (O₂^- • 2C₂H₃N) + C₂H₃N = (O₂^- • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	49.8 ± 2.5	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	103.	J/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18.8 ± 0.84	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

By formula: (O₂^- • 3C₂H₃N) + C₂H₃N = (O₂^- • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.7 ± 2.1	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	93.7	J/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	11.7 ± 0.42	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

( • Acetonitrile ) + = ( • 2)

By formula: (O₂^- • C₂H₃N) + C₂H₃N = (O₂^- • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	59.4 ± 2.9	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.0	J/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32.2 ± 1.7	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

( • 5 Acetonitrile ) + = ( • 6)

By formula: (F^- • 5C₂H₃N) + C₂H₃N = (F^- • 6C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.6 ± 0.84	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	116.	J/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.9 ± 3.8	kJ/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

+ Acetonitrile = ( • )

By formula: NO₂^- + C₂H₃N = (NO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56.07 ± 0.42	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	64.0	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	36.8 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B

(C₂H₄N⁺ • 2 • Acetonitrile ) + = (C₂H₄N⁺ • 3 • )

By formula: (C₂H₄N⁺ • 2H₂O • C₂H₃N) + H₂O = (C₂H₄N⁺ • 3H₂O • C₂H₃N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.1	kJ/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	93.3	J/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M

+ Acetonitrile = ( • )

By formula: O₂^- + C₂H₃N = (O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.62	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	72.8	J/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	46.86	kJ/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

(C₂H₄N⁺ • • Acetonitrile ) + = (C₂H₄N⁺ • 2 • )

By formula: (C₂H₄N⁺ • H₂O • C₂H₃N) + H₂O = (C₂H₄N⁺ • 2H₂O • C₂H₃N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	64.0	kJ/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	105.	J/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M

+ Acetonitrile = ( • )

By formula: C₄H₄N^- + C₂H₃N = (C₄H₄N^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	97.9	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	37. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

(C₂H₄N⁺ • • Acetonitrile ) + = (C₂H₄N⁺ • 2 • )

By formula: (C₂H₄N⁺ • CH₄O • C₂H₃N) + CH₄O = (C₂H₄N⁺ • 2CH₄O • C₂H₃N)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	57.3	kJ/mol	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	101.	J/mol*K	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
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

View reactions leading to C₂H₃N⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	12.20 ± 0.01	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	779.2	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	748.	kJ/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.01101	EFD	Suess, Liu, et al., 2003	B
0.0030 ± 0.0072	LPES	Bailey, Dessent, et al., 1996	B
0.01149	EFD	Desfrancois, Abdoul-Carime, et al., 1994	EA: 11.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kJ/mol)	Reference	Comment
787.4 ± 5.9	Williams, Denault, et al., 2001	T = T(eff) = 498-797 KK; propionitrile, butyronitrile, valeronitrile reference compounds; MM

Ionization energy determinations

IE (eV)	Method	Reference	Comment
12.201 ± 0.002	PE	Gochel-Dupuis, Delwiche, et al., 1992	LL
12.38 ± 0.04	EI	Harland and McIntosh, 1985	LBLHLM
12.3 ± 0.25	EI	Chess, Lapp, et al., 1982	LBLHLM
12.33 ± 0.08	EI	Allam, Migahed, et al., 1982	LBLHLM
12.194 ± 0.005	PI	Rider, Ray, et al., 1981	LLK
12.21	PE	Kimura, Katsumata, et al., 1981	LLK
12.20 ± 0.01	PE	Staley, Kleckner, et al., 1976	LLK
13.14	PE	Lake and Thompson, 1970	RDSH
15.11	PE	Lake and Thompson, 1970	RDSH
12.12	PE	Frost, Herring, et al., 1970	RDSH
13.11	PE	Frost, Herring, et al., 1970	RDSH
15.12	PE	Frost, Herring, et al., 1970	RDSH
16.98	PE	Frost, Herring, et al., 1970	RDSH
12.19 ± 0.01	PI	Dibeler and Liston, 1968	RDSH
12.23 ± 0.05	EI	Franklin, Wada, et al., 1966	RDSH
12.205 ± 0.004	PI	Nicholson, 1965	RDSH
12.22 ± 0.01	PI	Watanabe, Nakayama, et al., 1962	RDSH
12.46	PE	Asbrink, Von Niessen, et al., 1980	Vertical value; LLK
12.20	PE	Lake and Thompson, 1970	Vertical value; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	27.0 ± 0.3	?	EI	Reed and Snedden, 1956	RDSH
CH⁺	22.4 ± 0.2	?	EI	Reed and Snedden, 1956	RDSH
CH₂⁺	15.7	HCN	EI	Haney and Franklin, 1968	RDSH
CH₂⁺	14.94 ± 0.02	HCN	PI	Dibeler and Liston, 1968	RDSH
C₂HN⁺	15.90 ± 0.08	?	EI	Harland and McIntosh, 1985	LBLHLM
C₂HN⁺	15.1 ± 0.1	H₂	PI	Dibeler and Liston, 1968	RDSH
C₂H₂N⁺	13.94 ± 0.02	H	N/A	Holmes, Lossing, et al., 1993	LL
C₂H₂N⁺	14.38 ± 0.04	H	EI	Harland and McIntosh, 1985	LBLHLM
C₂H₂N⁺	14.75 ± 0.08	H	EI	Allam, Migahed, et al., 1982	LBLHLM
C₂H₂N⁺	14.01 ± 0.02	H	PI	Dibeler and Liston, 1968	RDSH
C₂H₂N⁺	13.54 ± 0.08	H	EI	Franklin, Wada, et al., 1966	RDSH
C₂H₂N⁺	14.28 ± 0.05	H	EI	Pottie and Lossing, 1961	RDSH
C₂N⁺	20.00 ± 0.08	?	EI	Harland and McIntosh, 1985	LBLHLM

De-protonation reactions

C₂H₂N^- + = Acetonitrile

By formula: C₂H₂N^- + H⁺ = C₂H₃N

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1560. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1544. ± 19.	kJ/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	1562. ± 11.	kJ/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	1568. ± 8.4	kJ/mol	D-EA	Zimmerman and Brauman, 1977	gas phase; B
Δ_rH°	1534. ± 19.	kJ/mol	EIAE	Heni and Illenberger, 1986	gas phase; From MeCN; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1528. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1530. ± 8.4	kJ/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B
Δ_rG°	1536. ± 8.8	kJ/mol	H-TS	Zimmerman and Brauman, 1977	gas phase; B

References

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

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Notes

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

Symbols used in this document:

AE	Appearance energy
C_p,liquid	Constant pressure heat capacity of liquid
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
S°_liquid	Entropy of liquid at standard conditions
T	Temperature
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid 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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