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
The 3d structure may be viewed using Java or Javascript.
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:
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- 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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	17.70 ± 0.088	kcal/mol	Ccr	An and Mansson, 1983
Δ_fH°_gas	15.74	kcal/mol	Ccr	Hall and Baldt, 1971

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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	9.694 ± 0.096	kcal/mol	Ccr	An and Mansson, 1983	ALS
Δ_fH°_liquid	7.50	kcal/mol	Ccr	Hall and Baldt, 1971	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-300.270 ± 0.072	kcal/mol	Ccr	An and Mansson, 1983	ALS
Δ_cH°_liquid	-298.1 ± 1.7	kcal/mol	Ccr	Hall and Baldt, 1971	ALS
Δ_cH°_liquid	-304.	kcal/mol	Ccb	Lemoult and Jungfleisch, 1909	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	35.760	cal/mol*K	N/A	Putnam, McEachern, et al., 1965	DH

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
21.91	298.15	Kolker, Kulikov, et al., 1992	T = 283 to 323 K.; DH
18.5	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
19.6	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
21.9	298.15	de Visser and Somsen, 1979	DH
21.9	298.15	de Visser and Somsen, 1979	DH
21.9	298.15	De Visser, Heuvelsland, et al., 1978	DH
19.7	297.	Hall and Baldt, 1971	DH
21.86	298.15	Putnam, McEachern, et al., 1965	T = 20 to 300 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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
T_boil	354.8 ± 0.4	K	AVG	N/A	Average of 46 out of 51 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	228. ± 1.	K	AVG	N/A	Average of 14 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	229.32	K	N/A	Putnam, McEachern, et al., 1965, 2	Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	545. ± 2.	K	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_c	48.1 ± 0.9	atm	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	7.98	kcal/mol	N/A	Majer and Svoboda, 1985
Δ_vapH°	7.9	kcal/mol	EB	Antosik, Galka, et al., 2004	Based on data from 302. to 353. K.; AC
Δ_vapH°	7.995 ± 0.050	kcal/mol	E	An and Mansson, 1983	ALS
Δ_vapH°	7.9	kcal/mol	N/A	An and Mansson, 1983	AC
Δ_vapH°	7.87 ± 0.01	kcal/mol	V	Howard and Wadso, 1970	ALS

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference	Comment
7.9410	298.15	N/A	Putnam, McEachern, et al., 1965	P = 11.83 kPA; DH
7.110	354.7	N/A	Majer and Svoboda, 1985
7.96	329.	A,EB	Stephenson and Malanowski, 1987	Based on data from 314. to 355. K. See also Meyer, Renner, et al., 1971.; AC
8.08	303.	N/A	Dojcansky and Heinrich, 1974	Based on data from 288. to 362. K.; AC
8.32	315.	BG	Baldt and Hall, 1971	Based on data from 299. to 343. K.; AC
8.24	8.24	V	Hall and Baldt, 1971	ALS
8.17	288.	N/A	Kushchenko and Mishchenko, 1968	Based on data from 273. to 323. K.; AC
8.10	290.	N/A	Putnam, McEachern, et al., 1965, 3	Based on data from 280. to 300. K.; AC

Entropy of vaporization

Δ_vapS (cal/mol*K)	Temperature (K)	Reference	Comment
26.635	298.15	Putnam, McEachern, et al., 1965	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
288.3 to 362.3	4.27302	1355.374	-37.853	Dojcansky and Heinrich, 1974, 2	Coefficents calculated by NIST from author's data.
280.41 to 300.53	5.92725	2345.829	43.815	Putnam, McEachern, et al., 1965	Coefficents calculated by NIST from author's data.

Enthalpy of fusion

Δ_fusH (kcal/mol)	Temperature (K)	Reference	Comment
1.95	229.3	Domalski and Hearing, 1996	AC

Enthalpy of phase transition

ΔH_trs (kcal/mol)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
0.2146	216.9	crystaline, II	crystaline, I	Putnam, McEachern, et al., 1965	DH
1.952	229.32	crystaline, I	liquid	Putnam, McEachern, et al., 1965	DH
0.191	218.0	crystaline, II	crystaline, I	Martin, 1982	DH
1.594	228.7	crystaline, I	liquid	Martin, 1982	DH

Entropy of phase transition

ΔS_trs (cal/mol*K)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
0.989	216.9	crystaline, II	crystaline, I	Putnam, McEachern, et al., 1965	DH
8.511	229.32	crystaline, I	liquid	Putnam, McEachern, et al., 1965	DH
0.877	218.0	crystaline, II	crystaline, I	Martin, 1982	DH
6.98	228.7	crystaline, I	liquid	Martin, 1982	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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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

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.

Reactions 1 to 50

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15. ± 2.	kcal/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	15.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	15.7	cal/mol*K	PHPMS	Yamabe, Furumiya, et al., 1986	gas phase; M
Δ_rS°	14.3	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	14.3	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Δ_rS°	21.4	cal/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°	10.20 ± 0.20	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	9.2 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.9 ± 2.6	kcal/mol	TDAs	Yamabe, Furumiya, et al., 1986	gas phase; B
Δ_rG°	10.10 ± 0.20	kcal/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	9.2 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.3 ± 1.0	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rH°	12.10 ± 0.40	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	12.90 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.9 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	12.9	kcal/mol	HPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	12.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	16.5	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.70 ± 0.20	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	8.8 ± 2.0	kcal/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δ_rG°	9.20 ± 0.70	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.0 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.9 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	11.10 ± 0.40	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.1 ± 1.1	kcal/mol	LPES	Dessent, Bailey, et al., 1995	gas phase; B
Δ_rH°	11.00 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.	kcal/mol	PHPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	13.8	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	18.2	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.4 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B
Δ_rG°	6.6 ± 2.0	kcal/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δ_rG°	6.90 ± 0.50	kcal/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°	13.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Δ_rH°	16.4 ± 3.5	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rH°	15.70	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.7	cal/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	14.2	cal/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Δ_rS°	24.3	cal/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°	9.5 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B
Δ_rG°	9.1 ± 2.3	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rG°	9.20	kcal/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°	372.9 ± 2.1	kcal/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	369.0 ± 4.5	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	373.3 ± 2.6	kcal/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	374.8 ± 2.0	kcal/mol	D-EA	Zimmerman and Brauman, 1977	gas phase; B
Δ_rH°	366.6 ± 4.6	kcal/mol	EIAE	Heni and Illenberger, 1986	gas phase; From MeCN; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	365.2 ± 2.0	kcal/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	365.6 ± 2.0	kcal/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B
Δ_rG°	367.2 ± 2.1	kcal/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°	10.40 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.10 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.10 ± 0.40	kcal/mol	N/A	Dessent, Bailey, et al., 1995	gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δ_rH°	10.50	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.4	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.90 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.30	kcal/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°	31.1 ± 2.3	kcal/mol	CID	Honma, Sunderlin, et al., 1993	gas phase; guided ion beam CID; M
Δ_rH°	28.9	kcal/mol	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rH°	29.8	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rH°	29.8	kcal/mol	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rH°	30.2	kcal/mol	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.2	cal/mol*K	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rS°	24.8	cal/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rS°	24.7	cal/mol*K	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rS°	29.	cal/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°	24.5 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δ_rH°	16.0 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	13.4	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	17.6 ± 3.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δ_rG°	12.0 ± 2.0	kcal/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°	10.90 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.00 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	6.20	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	10.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.9 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.00	kcal/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°	8.70 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	8.50 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	5.50	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	10.9	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.8 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	2.20	kcal/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°	11.20 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.00 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	10.60	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.1	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.3 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.60	kcal/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°	12.50 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.00 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	12.20	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	18.9	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.6 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	6.60	kcal/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°	9.20 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.70 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	9.30	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	22.1	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.20 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	2.70	kcal/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°	9.20 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.40 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	10.00	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	21.7	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.2 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.60	kcal/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°	11.70 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.50 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.80	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.0	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.4	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.6 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	5.80	kcal/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°	11.50 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.30	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	7.4	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.60 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.10	kcal/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°	15.1 ± 1.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.70	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.4	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	17.9	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.4 ± 2.5	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	6.40	kcal/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°	17.7 ± 1.5	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.90	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	14.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	10.8 ± 3.4	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.50	kcal/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°	12.80 ± 0.50	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.40	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	19.6	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.9 ± 1.9	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.50	kcal/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°	37.5	kcal/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°	31.4	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
21.0	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°	9.7	kcal/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°	22.	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
2.8	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°	12.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Δ_rH°	15.70	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.8	cal/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	13.4	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B
Δ_rG°	8.90	kcal/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°	9.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Δ_rH°	2.8 ± 1.2	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.	cal/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°	-0.40	kcal/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°	14.4	kcal/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°	22.	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
7.4	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°	7.8	kcal/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Meot-Ner (Mautner) and Sieck, 1985	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
2.4	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°	11.3	kcal/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°	22.	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
4.6	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°	9.40 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	3.9 ± 1.1	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	30.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.2 ± 1.4	kcal/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°	9.80 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.80 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.1	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.70 ± 0.80	kcal/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°	7.80 ± 0.10	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	7.40 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.00 ± 0.40	kcal/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°	7.10 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.60 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.4 ± 1.4	kcal/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°	9.50 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.8 ± 1.0	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.1	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.80 ± 0.80	kcal/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°	8.50 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.80 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.8 ± 1.3	kcal/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°	8.00 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.5 ± 1.0	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.20 ± 0.90	kcal/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°	7.70 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	3.0 ± 1.1	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.8 ± 1.3	kcal/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°	8.50	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.	cal/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°	0.10	kcal/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°	46.6	kcal/mol	TD-HFC	Adedeji, Connor, et al., 1978	The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -99.2 kcal/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°	13.9 ± 2.0	kcal/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°	28.6	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.1 ± 2.0	kcal/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°	13.8 ± 2.0	kcal/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°	22.7	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.6 ± 2.0	kcal/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°	12.6 ± 0.8	kcal/mol	CIDT	Valina, 2001	CH3CN is fifth ligand; RCD
Δ_rH°	12.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	41.2	cal/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°	13.3 ± 2.0	kcal/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°	23.4	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.4 ± 2.0	kcal/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°	11.90 ± 0.60	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.7	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.50 ± 0.20	kcal/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°	9.50 ± 0.50	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.4	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.80 ± 0.10	kcal/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°	14.20 ± 0.70	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.0	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.70 ± 0.40	kcal/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°	9.70 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.8	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.40 ± 0.90	kcal/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°	13.40 ± 0.10	kcal/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	15.3	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.80 ± 0.20	kcal/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°	10.3	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.3	cal/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°	16.40	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.4	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	11.20	kcal/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°	15.3	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.2	cal/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°	15.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.4	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.8 ± 1.0	kcal/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°	13.7	kcal/mol	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.1	cal/mol*K	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
53.	4100.	M	N/A
49.		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
48.	3500.	L	N/A
49.	4000.	M	N/A
29.		X	N/A	Value given here as quoted by missing citation.
54.	4100.	M	N/A
29.		R	N/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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)	186.2	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	179.	kcal/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 (kcal/mol)	Reference	Comment
188.2 ± 1.4	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°	372.9 ± 2.1	kcal/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	369.0 ± 4.5	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	373.3 ± 2.6	kcal/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	374.8 ± 2.0	kcal/mol	D-EA	Zimmerman and Brauman, 1977	gas phase; B
Δ_rH°	366.6 ± 4.6	kcal/mol	EIAE	Heni and Illenberger, 1986	gas phase; From MeCN; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	365.2 ± 2.0	kcal/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	365.6 ± 2.0	kcal/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B
Δ_rG°	367.2 ± 2.1	kcal/mol	H-TS	Zimmerman and Brauman, 1977	gas phase; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.7	kcal/mol	CIDT	Shoieb, Aribi, et al., 2001	RCD

( • Acetonitrile ) + = ( • 2)

By formula: (Ag⁺ • C₂H₃N) + C₂H₃N = (Ag⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	34.7	kcal/mol	CIDT	Shoieb, Aribi, et al., 2001	RCD

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.3 ± 1.0	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rH°	12.10 ± 0.40	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	12.90 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.9 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	12.9	kcal/mol	HPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	12.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	16.5	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.70 ± 0.20	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	8.8 ± 2.0	kcal/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δ_rG°	9.20 ± 0.70	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.0 ± 2.0	kcal/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°	11.70 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.50 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.80	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.0	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.4	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.6 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	5.80	kcal/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°	9.20 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.40 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	10.00	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	21.7	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.2 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.60	kcal/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°	8.70 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	8.50 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	5.50	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	10.9	cal/mol*K	HPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.8 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	2.20	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.50 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.80 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.8 ± 1.3	kcal/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°	8.00 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.5 ± 1.0	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.20 ± 0.90	kcal/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°	7.70 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	3.0 ± 1.1	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.8 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 7 Acetonitrile ) + = ( • 8)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.7 ± 1.2	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 8 Acetonitrile ) + = ( • 9)

By formula: (Br^- • 8C₂H₃N) + C₂H₃N = (Br^- • 9C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.8 ± 1.4	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 9 Acetonitrile ) + = ( • 10)

By formula: (Br^- • 9C₂H₃N) + C₂H₃N = (Br^- • 10C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.5 ± 1.5	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 10 Acetonitrile ) + = ( • 11)

By formula: (Br^- • 10C₂H₃N) + C₂H₃N = (Br^- • 11C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.2 ± 1.6	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 11 Acetonitrile ) + = ( • 12)

By formula: (Br^- • 11C₂H₃N) + C₂H₃N = (Br^- • 12C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.2 ± 1.7	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 12 Acetonitrile ) + = ( • 13)

By formula: (Br^- • 12C₂H₃N) + C₂H₃N = (Br^- • 13C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	0.5 ± 1.8	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 13 Acetonitrile ) + = ( • 14)

By formula: (Br^- • 13C₂H₃N) + C₂H₃N = (Br^- • 14C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	0.7 ± 1.9	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

CH₆N⁺ + Acetonitrile = (CH₆N⁺ • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	26.2	kcal/mol	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.7	cal/mol*K	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	18.6	kcal/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.6	cal/mol*K	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; M

(CH₆N⁺ • 2 Acetonitrile ) + = (CH₆N⁺ • 3)

By formula: (CH₆N⁺ • 2C₂H₃N) + C₂H₃N = (CH₆N⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.4	kcal/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.0	cal/mol*K	PHPMS	Meot-Ner (Mautner) and Sieck, 1985	gas phase; M

CN^- + Acetonitrile = (CN^- • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Δ_rH°	16.4 ± 3.5	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rH°	15.70	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.7	cal/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	14.2	cal/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Δ_rS°	24.3	cal/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°	9.5 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B
Δ_rG°	9.1 ± 2.3	kcal/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Δ_rG°	9.20	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B

C₂H₂N^- + Acetonitrile = (C₂H₂N^- • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Δ_rH°	15.70	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.8	cal/mol*K	PHPMS	Hiraoka, Mizure, et al., 1988	gas phase; M
Δ_rS°	13.4	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B
Δ_rG°	8.90	kcal/mol	TDAs	Hiraoka, Mizure, et al., 1988	gas phase; B

+ Acetonitrile = ( • )

By formula: C₂H₃O₂^- + C₂H₃N = (C₂H₃O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.0	cal/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.4 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988	gas phase; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	22.6	kcal/mol	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.5	cal/mol*K	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M

C₂H₄N⁺ + Acetonitrile = (C₂H₄N⁺ • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.1 ± 2.3	kcal/mol	CID	Honma, Sunderlin, et al., 1993	gas phase; guided ion beam CID; M
Δ_rH°	28.9	kcal/mol	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rH°	29.8	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rH°	29.8	kcal/mol	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rH°	30.2	kcal/mol	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.2	cal/mol*K	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Δ_rS°	24.8	cal/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Δ_rS°	24.7	cal/mol*K	PHPMS	Speller and Meot-Ner (Mautner), 1985	gas phase; M
Δ_rS°	29.	cal/mol*K	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.0	kcal/mol	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	12.4	cal/mol*K	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.6	kcal/mol	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.6	cal/mol*K	PHPMS	El-Shall, Olafsdottir, et al., 1991	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.3	kcal/mol	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.	cal/mol*K	PHPMS	Meot-Ner (Mautner), 1978	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.6	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.3	cal/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.4	kcal/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°	22.	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
7.4	318.	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n, Entropy change calculated or estimated; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	23.4	kcal/mol	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.7	cal/mol*K	PHPMS	Deakyne, Meot-Ner (Mautner), et al., 1986	gas phase; n; M

C₂H₆NO⁺ + Acetonitrile = (C₂H₆NO⁺ • )

By formula: C₂H₆NO⁺ + C₂H₃N = (C₂H₆NO⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
16.2	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₂H₇O⁺ + Acetonitrile = (C₂H₇O⁺ • )

By formula: C₂H₇O⁺ + C₂H₃N = (C₂H₇O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
23.0	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O,; Grimsrud and Kebarle, 1973; M

C₃H₅O⁺ + Acetonitrile = (C₃H₅O⁺ • )

By formula: C₃H₅O⁺ + C₂H₃N = (C₃H₅O⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.3	kcal/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.9	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
9.4	295.	FA	Mackay, Rakshit, et al., 1982	gas phase; M

C₃H₅O^- + Acetonitrile = (C₃H₅O^- • )

By formula: C₃H₅O^- + C₂H₃N = (C₃H₅O^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.3 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.6 ± 2.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

C₃H₇O⁺ + Acetonitrile = (C₃H₇O⁺ • )

By formula: C₃H₇O⁺ + C₂H₃N = (C₃H₇O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.8	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₃H₇O₂⁺ + Acetonitrile = (C₃H₇O₂⁺ • )

By formula: C₃H₇O₂⁺ + C₂H₃N = (C₃H₇O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
21.5	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₃H₇O₂⁺ + Acetonitrile = (C₃H₇O₂⁺ • )

By formula: C₃H₇O₂⁺ + C₂H₃N = (C₃H₇O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.1	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; n,switching reaction((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₃H₉O⁺ + Acetonitrile = (C₃H₉O⁺ • )

By formula: C₃H₉O⁺ + C₂H₃N = (C₃H₉O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
23.6	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₃H₉Sn⁺ + Acetonitrile = (C₃H₉Sn⁺ • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.5	kcal/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°	31.4	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
21.0	525.	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C₄H₂O₃^- + Acetonitrile = (C₄H₂O₃^- • )

By formula: C₄H₂O₃^- + C₂H₃N = (C₄H₂O₃^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.5 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.4	cal/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.8 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

C₄H₆N⁺ + Acetonitrile = (C₄H₆N⁺ • )

By formula: C₄H₆N⁺ + C₂H₃N = (C₄H₆N⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.8	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₄H₇O⁺ + Acetonitrile = (C₄H₇O⁺ • )

By formula: C₄H₇O⁺ + C₂H₃N = (C₄H₇O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
22.1	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₄H₉O⁺ + Acetonitrile = (C₄H₉O⁺ • )

By formula: C₄H₉O⁺ + C₂H₃N = (C₄H₉O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.7	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973; M

C₄H₉O₂⁺ + Acetonitrile = (C₄H₉O₂⁺ • )

By formula: C₄H₉O₂⁺ + C₂H₃N = (C₄H₉O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
22.9	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₄H₉O₂⁺ + Acetonitrile = (C₄H₉O₂⁺ • )

By formula: C₄H₉O₂⁺ + C₂H₃N = (C₄H₉O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.9	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction((CH3)2O)H+)(CH3)2O; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C₄H₁₁O⁺ + Acetonitrile = (C₄H₁₁O⁺ • )

By formula: C₄H₁₁O⁺ + C₂H₃N = (C₄H₁₁O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
19.6	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction(Me2O)2H+; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C₅HFeO₅⁺ + Acetonitrile = (C₅HFeO₅⁺ • )

By formula: C₅HFeO₅⁺ + C₂H₃N = (C₅HFeO₅⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.8	kcal/mol	PHPMS	Allison, Cramer, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.8	cal/mol*K	PHPMS	Allison, Cramer, et al., 1991	gas phase; M

+ Acetonitrile = ( • )

By formula: C₅H₅^- + C₂H₃N = (C₅H₅^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.5 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.7 ± 1.0	kcal/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

C₅H₉O⁺ + Acetonitrile = (C₅H₉O⁺ • )

By formula: C₅H₉O⁺ + C₂H₃N = (C₅H₉O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.1	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₅H₉O⁺ + Acetonitrile = (C₅H₉O⁺ • )

By formula: C₅H₉O⁺ + C₂H₃N = (C₅H₉O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
17.5	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₅H₉O₂⁺ + Acetonitrile = (C₅H₉O₂⁺ • )

By formula: C₅H₉O₂⁺ + C₂H₃N = (C₅H₉O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
17.7	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₅H₁₁O⁺ + Acetonitrile = (C₅H₁₁O⁺ • )

By formula: C₅H₁₁O⁺ + C₂H₃N = (C₅H₁₁O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
20.3	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₅H₁₃O⁺ + Acetonitrile = (C₅H₁₃O⁺ • )

By formula: C₅H₁₃O⁺ + C₂H₃N = (C₅H₁₃O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.4	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆F₄O₂^- + Acetonitrile = (C₆F₄O₂^- • )

By formula: C₆F₄O₂^- + C₂H₃N = (C₆F₄O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.4 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.4	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄ClNO₂^- + Acetonitrile = (C₆H₄ClNO₂^- • )

By formula: C₆H₄ClNO₂^- + C₂H₃N = (C₆H₄ClNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.7 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
5.7	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄ClNO₂^- + Acetonitrile = (C₆H₄ClNO₂^- • )

By formula: C₆H₄ClNO₂^- + C₂H₃N = (C₆H₄ClNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.1 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.1	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄ClNO₂^- + Acetonitrile = (C₆H₄ClNO₂^- • )

By formula: C₆H₄ClNO₂^- + C₂H₃N = (C₆H₄ClNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.9 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
5.9	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + Acetonitrile = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₂H₃N = (C₆H₄FNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.1 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.1	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + Acetonitrile = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₂H₃N = (C₆H₄FNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.3 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.3	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + Acetonitrile = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₂H₃N = (C₆H₄FNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.0 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.0	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄NO₃^- + Acetonitrile = (C₆H₄NO₃^- • )

By formula: C₆H₄NO₃^- + C₂H₃N = (C₆H₄NO₃^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.7 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

C₆H₄NO₃^- + Acetonitrile = (C₆H₄NO₃^- • )

By formula: C₆H₄NO₃^- + C₂H₃N = (C₆H₄NO₃^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.4 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

C₆H₄N₂O₄^- + Acetonitrile = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + C₂H₃N = (C₆H₄N₂O₄^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.2 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.2	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄N₂O₄^- + Acetonitrile = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + C₂H₃N = (C₆H₄N₂O₄^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.8 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
4.8	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄N₂O₄^- + Acetonitrile = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + C₂H₃N = (C₆H₄N₂O₄^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.3 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
4.3	343.	PHPMS	Chowdhury, 1987	gas phase; M

+ Acetonitrile = ( • )

By formula: C₆H₄O₂^- + C₂H₃N = (C₆H₄O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.8 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
4.8	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₅NO₂^- + Acetonitrile = (C₆H₅NO₂^- • )

By formula: C₆H₅NO₂^- + C₂H₃N = (C₆H₅NO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.6 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.6	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₇N⁺ + Acetonitrile = (C₆H₇N⁺ • )

By formula: C₆H₇N⁺ + C₂H₃N = (C₆H₇N⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.3	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.8	cal/mol*K	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M

C₆H₇O⁺ + Acetonitrile = (C₆H₇O⁺ • )

By formula: C₆H₇O⁺ + C₂H₃N = (C₆H₇O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.7	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆H₁₁O⁺ + Acetonitrile = (C₆H₁₁O⁺ • )

By formula: C₆H₁₁O⁺ + C₂H₃N = (C₆H₁₁O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
19.4	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆H₁₃O⁺ + Acetonitrile = (C₆H₁₃O⁺ • )

By formula: C₆H₁₃O⁺ + C₂H₃N = (C₆H₁₃O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.2	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆H₁₃O⁺ + Acetonitrile = (C₆H₁₃O⁺ • )

By formula: C₆H₁₃O⁺ + C₂H₃N = (C₆H₁₃O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.1	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆H₁₅O⁺ + Acetonitrile = (C₆H₁₅O⁺ • )

By formula: C₆H₁₅O⁺ + C₂H₃N = (C₆H₁₅O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
18.7	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₆H₁₅O⁺ + Acetonitrile = (C₆H₁₅O⁺ • )

By formula: C₆H₁₅O⁺ + C₂H₃N = (C₆H₁₅O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
17.9	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.3 ± 2.0	kcal/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°	23.4	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.4 ± 2.0	kcal/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.1 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
5.1	343.	PHPMS	Chowdhury, 1987	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.3 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
5.3	343.	PHPMS	Chowdhury, 1987	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.9 ± 2.0	kcal/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°	28.6	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.1 ± 2.0	kcal/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

C₇H₇NO₂^- + Acetonitrile = (C₇H₇NO₂^- • )

By formula: C₇H₇NO₂^- + C₂H₃N = (C₇H₇NO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.7 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.7	343.	PHPMS	Chowdhury, 1987	gas phase; M

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.8 ± 2.0	kcal/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°	22.7	cal/mol*K	PHPMS	Chowdhury, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.6 ± 2.0	kcal/mol	TDAs	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

C₇H₁₁O⁺ + Acetonitrile = (C₇H₁₁O⁺ • )

By formula: C₇H₁₁O⁺ + C₂H₃N = (C₇H₁₁O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
14.3	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₇H₁₅O⁺ + Acetonitrile = (C₇H₁₅O⁺ • )

By formula: C₇H₁₅O⁺ + C₂H₃N = (C₇H₁₅O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
16.7	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₈H₉O₂⁺ + Acetonitrile = (C₈H₉O₂⁺ • )

By formula: C₈H₉O₂⁺ + C₂H₃N = (C₈H₉O₂⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
16.5	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₉H₁₁O⁺ + Acetonitrile = (C₉H₁₁O⁺ • )

By formula: C₉H₁₁O⁺ + C₂H₃N = (C₉H₁₁O⁺ • C₂H₃N)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
15.5	320.	ICR	Bromilow, Abboud, et al., 1980	gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C₁₀H₄Cl₂O₂^- + Acetonitrile = (C₁₀H₄Cl₂O₂^- • )

By formula: C₁₀H₄Cl₂O₂^- + C₂H₃N = (C₁₀H₄Cl₂O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	<1.5 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
1.5	343.	PHPMS	Chowdhury, 1987	gas phase; DG<; M

+ Acetonitrile = ( • )

By formula: C₁₀H₆O₂^- + C₂H₃N = (C₁₀H₆O₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.2 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
4.2	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₁₀H₁₀Fe⁺ + Acetonitrile = (C₁₀H₁₀Fe⁺ • )

By formula: C₁₀H₁₀Fe⁺ + C₂H₃N = (C₁₀H₁₀Fe⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.4	kcal/mol	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.9	cal/mol*K	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M

(C₁₀H₁₀Fe⁺ • Acetonitrile ) + = (C₁₀H₁₀Fe⁺ • 2)

By formula: (C₁₀H₁₀Fe⁺ • C₂H₃N) + C₂H₃N = (C₁₀H₁₀Fe⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.1	kcal/mol	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.0	cal/mol*K	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M

C₁₀H₁₁Fe⁺ + Acetonitrile = (C₁₀H₁₁Fe⁺ • )

By formula: C₁₀H₁₁Fe⁺ + C₂H₃N = (C₁₀H₁₁Fe⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.9	kcal/mol	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.4	cal/mol*K	PHPMS	Meot-Ner (Mautner), 1989	gas phase; M

C₁₁H₁₀⁺ + Acetonitrile = (C₁₁H₁₀⁺ • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.3	kcal/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°	22.	cal/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° (kcal/mol)	T (K)	Method	Reference	Comment
4.6	303.	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; Entropy change calculated or estimated; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15. ± 2.	kcal/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	15.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	15.7	cal/mol*K	PHPMS	Yamabe, Furumiya, et al., 1986	gas phase; M
Δ_rS°	14.3	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	14.3	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Δ_rS°	21.4	cal/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°	10.20 ± 0.20	kcal/mol	TDAs	Li, Ross, et al., 1996	gas phase; B
Δ_rG°	9.2 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.9 ± 2.6	kcal/mol	TDAs	Yamabe, Furumiya, et al., 1986	gas phase; B
Δ_rG°	10.10 ± 0.20	kcal/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	9.2 ± 2.0	kcal/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°	12.50 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.00 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	12.20	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	18.9	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.6 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	6.60	kcal/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°	11.20 ± 0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.00 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	10.60	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.1	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.3 ± 1.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.60	kcal/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°	10.90 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.00 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	6.20	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	10.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.9 ± 1.2	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.00	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.80 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.80 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.1	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.70 ± 0.80	kcal/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°	9.50 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.8 ± 1.0	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.1	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.80 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 6 Acetonitrile ) + = ( • 7)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.40 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	3.9 ± 1.1	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	30.7	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	0.2 ± 1.4	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 7 Acetonitrile ) + = ( • 8)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Δ_rH°	2.8 ± 1.2	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.	cal/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°	-0.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B

( • 8 Acetonitrile ) + = ( • 9)

By formula: (Cl^- • 8C₂H₃N) + C₂H₃N = (Cl^- • 9C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.4 ± 1.4	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 9 Acetonitrile ) + = ( • 10)

By formula: (Cl^- • 9C₂H₃N) + C₂H₃N = (Cl^- • 10C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.1 ± 1.5	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 10 Acetonitrile ) + = ( • 11)

By formula: (Cl^- • 10C₂H₃N) + C₂H₃N = (Cl^- • 11C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.8 ± 1.6	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 11 Acetonitrile ) + = ( • 12)

By formula: (Cl^- • 11C₂H₃N) + C₂H₃N = (Cl^- • 12C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.5 ± 1.7	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 12 Acetonitrile ) + = ( • 13)

By formula: (Cl^- • 12C₂H₃N) + C₂H₃N = (Cl^- • 13C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	0.9 ± 1.8	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 13 Acetonitrile ) + = ( • 14)

By formula: (Cl^- • 13C₂H₃N) + C₂H₃N = (Cl^- • 14C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.5 ± 1.9	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	19.2	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.6	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • Acetonitrile ) + = ( • 2)

By formula: (Cs⁺ • C₂H₃N) + C₂H₃N = (Cs⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.6	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Cs⁺ • 2C₂H₃N) + C₂H₃N = (Cs⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.3	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.0	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Cs⁺ • 3C₂H₃N) + C₂H₃N = (Cs⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.1	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.0	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.9	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.9	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56.9 ± 0.7	kcal/mol	CIDT	Vitale, 2001	CH3CN is fifth ligand; RCD

( • Acetonitrile ) + = ( • 2)

By formula: (Cu⁺ • C₂H₃N) + C₂H₃N = (Cu⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56.9 ± 2.2	kcal/mol	CIDT	Vitale, 2001	RCD

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Cu⁺ • 2C₂H₃N) + C₂H₃N = (Cu⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.1 ± 0.5	kcal/mol	CIDT	Vitale, 2001	RCD

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Cu⁺ • 3C₂H₃N) + C₂H₃N = (Cu⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.0 ± 0.5	kcal/mol	CIDT	Vitale, 2001	RCD

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.3 ± 1.0	kcal/mol	CIDT	Vitale, 2001	RCD

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.5 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δ_rH°	16.0 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	13.4	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	17.6 ± 3.3	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δ_rG°	12.0 ± 2.0	kcal/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°	17.7 ± 1.5	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.90	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	14.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	10.8 ± 3.4	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	8.50	kcal/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°	15.1 ± 1.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.70	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.4	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	17.9	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.4 ± 2.5	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	6.40	kcal/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°	12.80 ± 0.50	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.40	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	19.6	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.9 ± 1.9	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.50	kcal/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°	11.50 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	5.30	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	29.6	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	7.4	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.60 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.10	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 5 Acetonitrile ) + = ( • 6)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.70 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.8	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.40 ± 0.90	kcal/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°	8.50	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.	cal/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°	0.10	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; Entropy estimated; B

+ Acetonitrile = ( • )

By formula: H₄N⁺ + C₂H₃N = (H₄N⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	27.6	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.2	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

( • Acetonitrile ) + = ( • 2)

By formula: (H₄N⁺ • C₂H₃N) + C₂H₃N = (H₄N⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.2	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.4	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

( • 2 Acetonitrile ) + = ( • 3)

By formula: (H₄N⁺ • 2C₂H₃N) + C₂H₃N = (H₄N⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.2	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.5	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

( • 3 Acetonitrile ) + = ( • 4)

By formula: (H₄N⁺ • 3C₂H₃N) + C₂H₃N = (H₄N⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.7	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.2	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.9 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Δ_rH°	11.10 ± 0.40	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.1 ± 1.1	kcal/mol	LPES	Dessent, Bailey, et al., 1995	gas phase; B
Δ_rH°	11.00 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	12.	kcal/mol	PHPMS	Caldwell, Masucci, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	13.8	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	18.2	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.4 ± 2.0	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B
Δ_rG°	6.6 ± 2.0	kcal/mol	IMRE	Tanabe, Morgon, et al., 1996	gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δ_rG°	6.90 ± 0.50	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • Acetonitrile ) + = ( • 2)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.40 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	11.10 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	11.10 ± 0.40	kcal/mol	N/A	Dessent, Bailey, et al., 1995	gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δ_rH°	10.50	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.4	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	20.8	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.90 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	4.30	kcal/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°	9.20 ± 0.20	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.70 ± 0.70	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Δ_rH°	9.30	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	22.1	cal/mol*K	PHPMS	Yamdagni and Kebarle, 1972	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	3.20 ± 0.80	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	2.70	kcal/mol	TDAs	Yamdagni and Kebarle, 1972	gas phase; B

( • 3 Acetonitrile ) + = ( • 4)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.80 ± 0.10	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	7.40 ± 0.80	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.3	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.00 ± 0.40	kcal/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°	7.10 ± 0.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	10.60 ± 0.90	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.4 ± 1.4	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

( • 5 Acetonitrile ) + = ( • 6)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.5 ± 1.0	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 6 Acetonitrile ) + = ( • 7)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.7 ± 1.1	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 7 Acetonitrile ) + = ( • 8)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.0 ± 1.2	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 8 Acetonitrile ) + = ( • 9)

By formula: (I^- • 8C₂H₃N) + C₂H₃N = (I^- • 9C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.5 ± 1.4	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 9 Acetonitrile ) + = ( • 10)

By formula: (I^- • 9C₂H₃N) + C₂H₃N = (I^- • 10C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.5 ± 1.5	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 10 Acetonitrile ) + = ( • 11)

By formula: (I^- • 10C₂H₃N) + C₂H₃N = (I^- • 11C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.1 ± 1.6	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 11 Acetonitrile ) + = ( • 12)

By formula: (I^- • 11C₂H₃N) + C₂H₃N = (I^- • 12C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.1 ± 1.7	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

( • 13 Acetonitrile ) + = ( • 14)

By formula: (I^- • 13C₂H₃N) + C₂H₃N = (I^- • 14C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.9 ± 1.9	kcal/mol	N/A	Markovich, Perera, et al., 1996	gas phase; B

+ Acetonitrile = ( • )

By formula: K⁺ + C₂H₃N = (K⁺ • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.4	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.5	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • Acetonitrile ) + = ( • 2)

By formula: (K⁺ • C₂H₃N) + C₂H₃N = (K⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.6	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.2	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 2 Acetonitrile ) + = ( • 3)

By formula: (K⁺ • 2C₂H₃N) + C₂H₃N = (K⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	18.2	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.3	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 3 Acetonitrile ) + = ( • 4)

By formula: (K⁺ • 3C₂H₃N) + C₂H₃N = (K⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.6	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.5	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.5	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	33.7	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.	kcal/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.40 ± 0.10	kcal/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	15.3	cal/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.80 ± 0.20	kcal/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.5 ± 1.1	kcal/mol	CIDT	Valina, 2001	RCD

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
23.6	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

( • Acetonitrile ) + = ( • 2)

By formula: (Na⁺ • C₂H₃N) + C₂H₃N = (Na⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	26.1 ± 1.9	kcal/mol	CIDT	Valina, 2001	RCD
Δ_rH°	24.4	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.7	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Na⁺ • 2C₂H₃N) + C₂H₃N = (Na⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.2 ± 0.7	kcal/mol	CIDT	Valina, 2001	RCD
Δ_rH°	20.6	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.5	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Na⁺ • 3C₂H₃N) + C₂H₃N = (Na⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.4 ± 0.6	kcal/mol	CIDT	Valina, 2001	RCD
Δ_rH°	14.9	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.9	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.6 ± 0.8	kcal/mol	CIDT	Valina, 2001	CH3CN is fifth ligand; RCD
Δ_rH°	12.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	41.2	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.40	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.4	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	11.20	kcal/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°	14.20 ± 0.70	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.0	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.70 ± 0.40	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

( • 2 Acetonitrile ) + = ( • 3)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.90 ± 0.60	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.7	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.50 ± 0.20	kcal/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°	9.50 ± 0.50	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.4	cal/mol*K	PHPMS	Yamdagni, Payzant, et al., 1973	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.80 ± 0.10	kcal/mol	TDAs	Yamdagni, Payzant, et al., 1973	gas phase; B

+ Acetonitrile = ( • )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.1	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • Acetonitrile ) + = ( • 2)

By formula: (Rb⁺ • C₂H₃N) + C₂H₃N = (Rb⁺ • 2C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.9	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 2 Acetonitrile ) + = ( • 3)

By formula: (Rb⁺ • 2C₂H₃N) + C₂H₃N = (Rb⁺ • 3C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.7	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.8	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 3 Acetonitrile ) + = ( • 4)

By formula: (Rb⁺ • 3C₂H₃N) + C₂H₃N = (Rb⁺ • 4C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.5	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.7	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; M

( • 4 Acetonitrile ) + = ( • 5)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.1	kcal/mol	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.5	cal/mol*K	HPMS	Davidson and Kebarle, 1976	gas phase; Entropy change is questionable; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

liquid; Bruker Tensor 27 FTIR; 0.48212986 cm^-1 resolution

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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

Mass spectrum (electron ionization)

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

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.
Origin	Japan AIST/NIMC Database- Spectrum MS-NW-4393
NIST MS number	228221

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
P_c	Critical pressure
S°_liquid	Entropy of liquid at standard conditions
T	Temperature
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
ΔH_trs	Enthalpy of phase transition
ΔS_trs	Entropy of phase transition
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_fusH	Enthalpy 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_vapH°	Enthalpy of vaporization at standard conditions
Δ_vapS	Entropy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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