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
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Henry's Law data
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Vibrational and/or electronic energy levels
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
Options:
- Switch to SI units

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, 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)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, 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

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Gas Chromatography, 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, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, 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

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	HP-1	100.	452.53	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	110.	452.72	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	120.	452.90	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	130.	453.18	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	140.	453.70	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	150.	454.45	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	160.	455.25	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	170.	455.74	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	180.	456.69	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	190.	457.67	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	20.	455.45	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	30.	454.52	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	40.	453.90	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	50.	453.32	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	60.	452.92	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	70.	452.71	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	80.	452.50	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	HP-1	90.	452.35	Görgényi and Héberger, 2003	N2; Column length: 30. m; Phase thickness: 3. μm
Capillary	CP Sil 5 CB	20.	456.9	Do and Raulin, 1992	25. m/0.15 mm/2. μm, H2
Capillary	PoraPLOT Q	100.	432.	Do and Raulin, 1989	10. m/0.32 mm/10. μm, H2
Capillary	PoraPLOT Q	160.	442.	Do and Raulin, 1989	10. m/0.32 mm/10. μm, H2
Capillary	PoraPLOT Q	200.	450.	de Zeeuw, de Nijs, et al., 1988	H2; Column length: 25. m; Column diameter: 0.53 mm
Capillary	PoraPLOT Q	200.	460.	de Zeeuw, de Nijs, et al., 1988	H2; Column length: 25. m; Column diameter: 0.53 mm
Packed	SE-30	100.	464.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Porapack Q	200.	425.	Goebel, 1982	N2
Packed	Apiezon L	150.	440.	Brown, Chapman, et al., 1968	N2, DCMS-treated Chromosorb W; Column length: 2.3 m
Packed	DC-200	100.	460.	Rohrschneider, 1966	Column length: 4. m
Packed	Apiezon L	100.	444.	Rohrschneider, 1966	Column length: 5. m
Packed	Apiezon L	130.	447.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	439.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	75.	1045.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m
Packed	Carbowax 20M	100.	1025.	Rohrschneider, 1966	Column length: 2. m

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	FFAP	1012.	Ott, Fay, et al., 1997	30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Synachrom	150.	439.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Synachrom	150.	446.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	DC-400	150.	500.	Anderson, 1968	Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	456.	Bramston-Cook, 2013	60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
Capillary	BP-1	470.	Health Safety Executive, 2000	50. m/0.22 mm/0.75 μm, He, 5. K/min; T_start: 50. C; T_end: 200. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	447.	N/A	Program: not specified
Capillary	SPB-1	443.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Capillary	Polydimethyl siloxanes	452.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Methyl Silicone	467.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	SPB-1	443.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
Capillary	SPB-1	455.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	CP Sil 8 CB	490.	Weller and Wolf, 1989	40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	464.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	OV-1	455.	Ramsey and Flanagan, 1982	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1026.	Shimadzu, 2012	30. m/0.32 mm/0.50 μm, Helium, 4. K/min; T_start: 40. C; T_end: 260. C
Capillary	Carbowax 20M	1002.	de la Fuente, Martinez-Castro, et al., 2005	50. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
Capillary	DB-Wax	1026.	Shimadzu Corporation, 2003	30. m/0.32 mm/0.5 μm, He, 4. K/min; T_start: 40. C; T_end: 260. C
Capillary	Carbowax 20M	1030.	Soria, Martinez-Castro, et al., 2003	50. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
Capillary	DB-Wax	1003.	Umano, Hagi, et al., 1995	He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SOLGel-Wax	988.	Johanningsmeier and McFeeters, 2011	30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
Capillary	Supelcowax-10	1013.	Soria, Martinez-Castro, et al., 2009	50. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
Capillary	Supelcowax 10	1013.	Soria, Martinez-Castro, et al., 2008	50. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
Capillary	Polyethylene Glycol	1002.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	1011.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	1045.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 20M	1010.	Ramsey and Flanagan, 1982	Program: not specified

References

An and Mansson, 1983
An, X.; Mansson, M., Enthalpies of combustion and formation of acetontrile, J. Chem. Thermodyn., 1983, 15, 287-293. [all data]

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Lemoult and Jungfleisch, 1909
Lemoult, M.P.; Jungfleisch, M.E., Thermochimie. - Comparaisons entre les nitriles et les carbylamines, Compt. Rend., 1909, 148, 1602-1604. [all data]

Putnam, McEachern, et al., 1965
Putnam, W.E.; McEachern, D.M., Jr.; Kilpatrick, J.E., Entropy and related thermodynamic properties of acetonitrile (methyl cyanide), J. Chem. Phys., 1965, 42, 749-755. [all data]

Kolker, Kulikov, et al., 1992
Kolker, A.M.; Kulikov, M.V.; Krestov, Al.G., Volumes and heat capacities of binary non-aqueous mixtures. Part 2. The systems acetonitrile-N,N-dimethylformamide and acetonitrile-hexamethylphosphoric triamide, Thermochim. Acta, 1992, 211, 73-84. [all data]

Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O., Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1987, 30(4), 55-58. [all data]

Guseinov and Mirzaliev, 1984
Guseinov, S.O.; Mirzaliev, A.A., Some results of various measurements of the isobaric heat capacity by the montonic heating, Izv. Vyshch. Ucheb. Zaved., Neft i Gaz, 1984, (5), 42-45. [all data]

de Visser and Somsen, 1979
de Visser, C.; Somsen, G., Thermochemical behavior of mixtures of N,N-dimethylformamide with dimethylsulfoxide, acetonitrile, and N-methylformamide: volumes and heat capacities, J. Solution Chem., 1979, 8, 593-600. [all data]

De Visser, Heuvelsland, et al., 1978
De Visser, C.; Heuvelsland, W.J.M.; Dunn, L.A.; Somsen, G., Some properties of binary aqueous liquid mixtures, J. Chem. Soc., Faraday Trans.1, 1978, 74, 1159-1169. [all data]

Putnam, McEachern, et al., 1965, 2
Putnam, W.E.; McEachern, D.M.; Kilpatrick, J.E., Entropy and related thermodynamic properties of acetonitrile (methyl cyanide), J. Chem. Phys., 1965, 42, 749-55. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Antosik, Galka, et al., 2004
Antosik, Maria; Galka, Maria; Malanowski, Stanislaw K., Vapor-Liquid Equilibrium for Acetonitrile + Propanenitrile and 1-Pentanamine + 1-Methoxy-2-propanol ^«8224», J. Chem. Eng. Data, 2004, 49, 1, 11-17, https://doi.org/10.1021/je025660t . [all data]

Howard and Wadso, 1970
Howard, P.B.; Wadso, I., Enthalpies of vaporization of organic compounds IV. Alkyl Nitriles, Acta Chem. Scand., 1970, 24, 145. [all data]

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

Meyer, Renner, et al., 1971
Meyer, Edwin F.; Renner, Terrence A.; Stec, Kenneth S., Cohesive energies in polar organic liquids. II. n-Alkane nitriles and the 1-chloro alkanes, J. Phys. Chem., 1971, 75, 5, 642-648, https://doi.org/10.1021/j100675a008 . [all data]

Dojcansky and Heinrich, 1974
Dojcansky, J.; Heinrich, J., Chem. Zvesti, 1974, 28, 157. [all data]

Baldt and Hall, 1971
Baldt, J.H.; Hall, H.K.K., Jr., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Kushchenko and Mishchenko, 1968
Kushchenko, V.V.; Mishchenko, K.P., Zh. Prikl. Khim., 1968, 41, 3, 646. [all data]

Putnam, McEachern, et al., 1965, 3
Putnam, William E.; McEachern, Douglas Marvin; Kilpatrick, John E., Entropy and Related Thermodynamic Properties of Acetonitrile (Methyl Cyanide), J. Chem. Phys., 1965, 42, 2, 749, https://doi.org/10.1063/1.1696002 . [all data]

Dojcansky and Heinrich, 1974, 2
Dojcansky, J.; Heinrich, J., Saturated Vapour Pressure of Acetonitrile, Chem. Zvesti, 1974, 28, 2, 157-159. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Martin, 1982
Martin, C.A., Specific heat anomalies in some organic compounds, Therm. Anal., Proc. Int. Conf., 7th, 1982, 2, 829-835. [all data]

Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S., Solvation of Halide Ions with H₂O and CH₃CN in the Gas Phase, J. Phys. Chem., 1988, 92, 13, 3943, https://doi.org/10.1021/j100324a051 . [all data]

Yamabe, Furumiya, et al., 1986
Yamabe, S.; Furumiya, Y.; Hiraoka, K.; Morise, K., Theoretical Van't Hoff plots of gas phase ion equilibria of Cl- ion in water, methanol and acetonitrile, Chem. Phys. Lett., 1986, 131, 261. [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO₂^- and C₆H₅NO₂^- by Polar Molecules in the Vapor Phase. Comparison with Cl^- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

Yamdagni and Kebarle, 1972
Yamdagni, R.; Kebarle, P., Solvation of negative ions by protic and aprotic solvents. Gas phase solvation of halide ions by acetonitrile and water molecules, J. Am. Chem. Soc., 1972, 94, 2940. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [all data]

Markovich, Perera, et al., 1996
Markovich, G.; Perera, L.; Berkowitz, M.L.; Cheshnovsky, O., The Solvation of Cl-, Br-, and I- in Acetonitrile Cluster: Photoelectron Spectroscopy and Molecular Dynamics Simulations., J. Chem. Phys., 1996, 105, 7, 2675, https://doi.org/10.1063/1.472131 . [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M., Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR, J. Phys. Chem., 1996, 100, 8, 2862-2866, https://doi.org/10.1021/jp952290p . [all data]

Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y., Gas Phase Clustering Reactions of CN^- and CH₂CN^- with MeCN, Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8 . [all data]

Dessent, Bailey, et al., 1995
Dessent, C.E.H.; Bailey, C.G.; Johnson, M.A., Dipole-bound excited states of the I-center dot CH3CN and I-center dot(CH3CN)2 ion-molecule complexes: Evidence for asymmetric solvation, J. Chem. Phys., 1995, 103, 6, 2006, https://doi.org/10.1063/1.469727 . [all data]

Caldwell and Kebarle, 1984
Caldwell, G.; Kebarle, P., Binding energies and structural effects in halide anion-ROH and -RCOOH complexes from gas phase equilibria measurements, J. Am. Chem. Soc., 1984, 106, 967. [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. ₆. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH₃COO^- with Cl^-, CN^-, and SH^-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO₂-, NO₃-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C_2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Heni and Illenberger, 1986
Heni, M.; Illenberger, E., Electron attachment by saturated nitriles. Acrylonitrile (CH₂H₃CN), and benzonitrile (C₆H₅CN), Int. J. Mass Spectrom. Ion Phys., 1986, 73, 127. [all data]

Honma, Sunderlin, et al., 1993
Honma, K.; Sunderlin, L.S.; Armentrout, P.B., Guided-Ion Beam Studies of the Reactions of Protonated Water Clusters, H(H2O)n+ (n = 1-4), with Acetonitrile, J. Chem. Phys., 1993, 99, 3, 1623, https://doi.org/10.1063/1.465331 . [all data]

Allison, Cramer, et al., 1991
Allison, C.E.; Cramer, J.A.; Hop, C.E.C.A.; Szulejko, J.E.; McMahon, T.B., Strong Hydrogen Bonding in Gas - Phase Ions. A High - Pressure Mass Spectrometric Study of the Proton Affinity, Proton Transfer Kinetics, and Hydrogen - Bonding Capability of Iron Pentacarbonyl, J. Am. Chem. Soc., 1991, 113, 12, 4469, https://doi.org/10.1021/ja00012a014 . [all data]

Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P., Multicomponent Cluster Ions. 1. The Acetonitrile - Water System, J. Chem. Phys., 1986, 90, 4648. [all data]

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [all data]

Meot-Ner (Mautner), 1978
Meot-Ner (Mautner), M., Solvation of the Proton by HCN and CH3CN. Condensation of HCN with Ions in the Gas Phase., J. Am. Chem. Soc., 1978, 100, 15, 4694, https://doi.org/10.1021/ja00483a012 . [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH₃)₃Sn⁺ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Meot-Ner (Mautner) and Sieck, 1985
Meot-Ner (Mautner), M.; Sieck, L.W., The Ionic Hydrogen Bond and Ion Solvation. 4. SH+ O and NH+ S Bonds. Correlations with Proton Affinity. Mutual Effects of Weak and Strong Ligands in Mixed Clusters, J. Phys. Chem., 1985, 89, 24, 5222, https://doi.org/10.1021/j100270a021 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T., J. Organometal. Chem., 1978, 149, 333. [all data]

Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P., Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Chowdhury, 1987
Chowdhury, S. Grimsrud, Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Valina, 2001
Valina, A.B., Collision-Induced Dissociation and Theoretical Studies of Na+-Acetonitrile Complexes, J. Phys. Chem. A, 2001, 105, 49, 11057, https://doi.org/10.1021/jp0128123 . [all data]

Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P., Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile, J. Am. Chem. Soc., 1976, 98, 20, 6125, https://doi.org/10.1021/ja00436a010 . [all data]

Yamdagni, Payzant, et al., 1973
Yamdagni, R.; Payzant, J.D.; Kebarle, P., Solvation of Cl- and O₂- with H₂O, CH₃OH, and CH₃CN in the gas phase, Can. J. Chem., 1973, 51, 2507. [all data]

El-Shall, Olafsdottir, et al., 1991
El-Shall, M.S.; Olafsdottir, S.; Meot-ner (Mautner), M.; Sieck, L.W., Energy effects on cluster ion distributions: Beam expansion and thermochemical studies on mixed clusters of methanol and acetonitrile, Chem. Phys. Lett., 1991, 185, 3-4, 193, https://doi.org/10.1016/S0009-2614(91)85046-Y . [all data]

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

Suess, Liu, et al., 2003
Suess, L.; Liu, Y.; Parthasarathy, R.; Dunning, F.B., Dipole-bound negative ions: Collisional destruction and blackbody-radiation-induced photodetachment, J. Chem. Phys., 2003, 119, 24, 12890-12894, https://doi.org/10.1063/1.1628215 . [all data]

Bailey, Dessent, et al., 1996
Bailey, C.G.; Dessent, C.E.H.; Johnson, M.A.; Bowen, K.A., Jr., Vibronic Effects in the Photon Energy Dependent Photoelectron Spectra of the CH3CN- Dipole-bound Anion, J. Chem. Phys., 1996, 104, 18, 6976, https://doi.org/10.1063/1.471415 . [all data]

Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P., Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules, Phys. Rev. Lett., 1994, 73, 18, 2436, https://doi.org/10.1103/PhysRevLett.73.2436 . [all data]

Williams, Denault, et al., 2001
Williams, T.I.; Denault, J.W.; Cooks, R.G., Proton Affinity of Deuterated Acetonitrile Estimated by the Kinetic Method with Full Entropy Analysis, Int. J. Mass Spectrom., 2001, 210/211, 133. [all data]

Gochel-Dupuis, Delwiche, et al., 1992
Gochel-Dupuis, M.; Delwiche, J.; Hubin-Franskin, M.-J.; Collin, J.E., High-resolution HeI photoelectron spectrum of acetonitrile, Chem. Phys. Lett., 1992, 193, 41. [all data]

Harland and McIntosh, 1985
Harland, P.W.; McIntosh, B.J., Enthalpies of formation for the isomeric ions H_xCCN⁺ and H_xCNC⁺ (x = 0-3) by monochromatic electron impact on C₂N₂, CH₃CN and CH₃NC., Int. J. Mass Spectrom. Ion Processes, 1985, 67, 29. [all data]

Chess, Lapp, et al., 1982
Chess, E.K.; Lapp, R.L.; Gross, M.L., The question of tautomerism of alkylnitrile and isonitrile radical cations, Org. Mass Spectrom., 1982, 17, 475. [all data]

Allam, Migahed, et al., 1982
Allam, S.H.; Migahed, M.D.; El-Khodary, A., Electron impact ionization and dissociation of deuterated and non-deuterated methanol, methyl cyanide, nitromethane and nitrobenzene, Egypt. J. Phys., 1982, 13, 167. [all data]

Rider, Ray, et al., 1981
Rider, D.M.; Ray, G.W.; Darland, E.J.; Leroi, G.E., A photoionization mass spectrometric investigation of CH₃CN and CD₃CN, J. Chem. Phys., 1981, 74, 1652. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Staley, Kleckner, et al., 1976
Staley, R.H.; Kleckner, J.E.; Beauchamp, J.L., Relationship between orbital ionization energies and molecular properties. Proton affinities and photoelectron spectra of nitriles, J. Am. Chem. Soc., 1976, 98, 2081. [all data]

Lake and Thompson, 1970
Lake, R.F.; Thompson, H., The photoelectron spectra of some molecules containing the C N group, Proc. Roy. Soc. (London), 1970, A317, 187. [all data]

Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A., The ionization potentials of methyl cyanide and methyl acetylene by photoelectron spectroscopy and semi-rigorous LCAO SCF calculations, Chem. Phys. Lett., 1970, 4, 533. [all data]

Dibeler and Liston, 1968
Dibeler, V.H.; Liston, S.K., Mass-spectrometric study of photoionization. IX. Hydrogen cyanide and acetonitrile, J. Chem. Phys., 1968, 48, 4765. [all data]

Franklin, Wada, et al., 1966
Franklin, J.L.; Wada, Y.; Natalis, P.; Hierl, P.M., Ion-molecule reactions in acetonitrile and propionitrile, J. Phys. Chem., 1966, 70, 2353. [all data]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Asbrink, Von Niessen, et al., 1980
Asbrink, L.; Von Niessen, W.; Bieri, G., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 21, 93. [all data]

Reed and Snedden, 1956
Reed, R.I.; Snedden, W., Studies in electron impact methods. Part 6.-The formation of the methine and carbon ions, J. Chem. Soc. Faraday Trans., 1956, 55, 876. [all data]

Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L., Correlation of excess energies of electron-impact dissociations with the translational energies of the products, J.Chem. Phys., 1968, 48, 4093. [all data]

Holmes, Lossing, et al., 1993
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., The effects of methyl substitution on the structure and thermochemistry of the cyanomethyl radical and cation, Chem. Phys. Lett., 1993, 212, 134. [all data]

Pottie and Lossing, 1961
Pottie, R.F.; Lossing, F.P., Free radicals by mass spectrometry. XXV. Ionization potentials of cyanoalkyl radicals, J. Am. Chem. Soc., 1961, 83, 4737. [all data]

Shoieb, Aribi, et al., 2001
Shoieb, T.; Aribi, H.; Siu, K.W.M.; Hopkinson, A.C., A Study of Silver(I) Ion-Organometallic Complexes: Ion Structures, Binding Energies, and Substituent Effects, J. Phys. Chem. A, 2001, 105, 4, 710, https://doi.org/10.1021/jp002676m . [all data]

Bromilow, Abboud, et al., 1980
Bromilow, J.; Abboud, J.L.M.; Lebrilla, C.B.; Taft, R.W.; Scorrano, G.; Lucchini, V., Oxonium Ions. Solvation by Single Acetonitrile Molecules in the Gas Phase and by Bulk Solvents, J. Am. Chem. Soc., 1980, 103, 18, 5448, https://doi.org/10.1021/ja00408a028 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Mackay, Rakshit, et al., 1982
Mackay, G.I.; Rakshit, A.B.; Bohme, D.K., An Experimental Study of the Reactivity and Relative Basicity of the Methoxide Anion in the Gas Phase at Room Temperature, and their Perturbation by Methanol Solvent, Can. J. Chem., 1982, 60, 20, 2594, https://doi.org/10.1139/v82-373 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Meot-Ner (Mautner), 1989
Meot-Ner (Mautner), M., Ion DChemistry of Ferrocene. Thermochemistry of Ionization and Protonation and Solvent Clustering. Slow and Entropy - Driven Proton - Transfer Kinetics, J. Am. Chem. Soc., 1989, 111, 8, 2830, https://doi.org/10.1021/ja00190a014 . [all data]

Vitale, 2001
Vitale, G., Solvation of Copper Ions by Acetonitrile. Structures and Sequential Binding Energies of Cu+(CH3CN)x, x=1-5 From Collision-Induced Dissociation and Theoretical Studies, J. Phys. Chem. A, 2001, 105, 50, 11351, https://doi.org/10.1021/jp0132432 . [all data]

Liebman, Romm, et al., 1991
Liebman, J.F.; Romm, M.J.; Meot-Ner (Mautner), M.; Cybulski, S.M.; Scheiner, S., Isotropy in ionic interactions. 2. How spherical is the ammonium ion? Comparison of the gas-phase clustering energies and condensed-phase thermochemistry of K+ and NH4+, J. Phys. Chem., 1991, 95, 3, 1112, https://doi.org/10.1021/j100156a018 . [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Do and Raulin, 1989
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2 . [all data]

de Zeeuw, de Nijs, et al., 1988
de Zeeuw, J.; de Nijs, R.C.M.; Buyten, J.C.; Peene, J.A.; Mohne, M., PoraPLOT Q: A porous layer open tubular column coated with styrene-divinylbenzene copolymer, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 2, 162-167, https://doi.org/10.1002/jhrc.1240110204 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Rohrschneider, 1966
Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten, J. Chromatogr., 1966, 22, 6-22, https://doi.org/10.1016/S0021-9673(01)97064-5 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e . [all data]

Dufka, Malinsky, et al., 1971
Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 1971, 21/46, 9, 459-463. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Zenkevich, Korolenko, et al., 1995
Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 1995, 50, 10, 937-944. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Weller and Wolf, 1989
Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 1989, 47, 525-532. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Shimadzu, 2012
Shimadzu, Pharmaceutical Related, Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applications_pdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]

de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018 . [all data]

Shimadzu Corporation, 2003
Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [all data]

Soria, Martinez-Castro, et al., 2003
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Analysis of volatile composition of honey by solid phase microextraction and gas chromatographymass spectrometry, J. Sep. Sci., 2003, 26, 9-10, 793-801, https://doi.org/10.1002/jssc.200301368 . [all data]

Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Soria, Martinez-Castro, et al., 2009
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 2009, 1216, 15, 3300-3304, https://doi.org/10.1016/j.chroma.2009.01.065 . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]

Notes

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
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
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.