Acetone

Formula: C₃H₆O
Molecular weight: 58.0791
IUPAC Standard InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
IUPAC Standard InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
CAS Registry Number: 67-64-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- Acetone-D6
Other names: 2-Propanone; β-Ketopropane; Dimethyl ketone; Dimethylformaldehyde; Methyl ketone; Propanone; Pyroacetic ether; (CH3)2CO; Dimethylketal; Ketone propane; Ketone, dimethyl-; Chevron acetone; Rcra waste number U002; UN 1090; Sasetone; Propan-2-one; NSC 135802
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Information on this page:
Other data available:
- Reaction thermochemistry data: reactions 51 to 85
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-218.5 ± 0.59	kJ/mol	Cm	Wiberg, Crocker, et al., 1991	ALS
Δ_fH°_gas	-217.1 ± 0.50	kJ/mol	Cm	Chao and Zwolinski, 1976	ALS
Δ_fH°_gas	-217.5 ± 0.67	kJ/mol	Eqk	Buckley and Herington, 1965	ALS
Δ_fH°_gas	-216.4	kJ/mol	Cm	Pennington and Kobe, 1957	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-1821.4 ± 0.84	kJ/mol	Ccb	Miles and Hunt, 1941	Corresponding Δ_fHº_gas = -216.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
51.73	100.	Chao J., 1986	p=1 bar. Recommended values agree with results of statistical calculations [ Pennington R.E., 1957, Chao J., 1976] within 0.5-2.8 J/mol*K.; GT
56.18	150.
61.20	200.
71.09	273.15
75.02 ± 0.11	298.15
75.32	300.
92.06	400.
108.08	500.
122.20	600.
134.43	700.
145.00	800.
154.15	900.
162.09	1000.
168.96	1100.
174.92	1200.
180.09	1300.
184.58	1400.
188.49	1500.

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
80.58 ± 0.81	332.6	Chao J., 1976	Experimental data [ Vilcu R., 1975] differ substantially from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]). Please also see Bennewitz K., 1938, Collins B.T., 1949, Pennington R.E., 1957.; GT
80.96 ± 0.81	334.
81.50 ± 0.16	338.2
83.35 ± 0.83	347.8
83.39 ± 0.83	348.
87.03 ± 0.87	363.
87.19 ± 0.17	371.2
87.53 ± 0.88	372.3
89.24 ± 0.89	378.
91.84 ± 0.92	393.
92.93 ± 0.19	405.2
94.18 ± 0.94	408.
93.30	410.
96.8 ± 1.9	422.6
99.4 ± 2.0	428.
100.5 ± 2.0	438.
98.66 ± 0.20	439.2

Condensed phase thermochemistry data

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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	-249.4 ± 0.63	kJ/mol	Cm	Wiberg, Crocker, et al., 1991	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-1772.	kJ/mol	Ccb	Guinchant, 1918	Corresponding Δ_fHº_liquid = -267. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_liquid	-1804.2	kJ/mol	Ccb	Emery and Benedict, 1911	Corresponding Δ_fHº_liquid = -233.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	200.4	J/mol*K	N/A	Kelley, 1929	DH
S°_liquid	200.0	J/mol*K	N/A	Parks, Kelley, et al., 1929	Extrapolation below 90 K, 54.0 J/mol*K. Revision of previous data.; DH
S°_liquid	220.5	J/mol*K	N/A	Parks and Kelley, 1928	Extrapolation below 70 K, 60.04 J/mol*K.; DH
S°_liquid	217.6	J/mol*K	N/A	Parks and Kelley, 1925	Extrapolation below 90 K, 71.63 J/mol*K.; DH

Constant pressure heat capacity of liquid

C_p,liquid (J/mol*K)	Temperature (K)	Reference	Comment
125.45	298.15	Malhotra and Woolf, 1991	T = 278 to 323 K. Cp(liq) = 1.337 + 2.7752x10-3(T/K) kJ/kg*K (278.15 to 323.15 K).; DH
123.80	298.15	Costas, Yao, et al., 1989	DH
126.6	298.15	Petrov, Peshekhodov, et al., 1989	T = 258.15, 278.15, 298.15, 318.15 K.; DH
126.6	298.15	Al'per, Peshekhodov, et al., 1986	DH
123.8	298.15	Costas and Patterson, 1985	T = 283.15, 298.15, 313.15 K.; DH
123.8	298.15	Costas and Patterson, 1985, 2	DH
125.9	298.15	Saluja, Peacock, et al., 1979	DH
129.7	298.	Deshpande and Bhatagadde, 1971	T = 298 to 318 K.; DH
126.3	293.	Rastorguev and Ganiev, 1967	T = 293 to 333 K.; DH
125.56	298.2	Low and Moelwyn-Hughes, 1962	T = 253 to 308 K.; DH
128.24	298.	Staveley, Tupman, et al., 1955	T = 288 to 323 K.; DH
128.4	302.4	Phillip, 1939	DH
124.7	298.	Trew and Watkins, 1933	DH
124.7	298.	Trew, 1932	DH
124.68	296.99	Kelley, 1929	T = 16 to 298 K. Value is unsmoothed experimental datum.; DH
124.3	260.	Mitsukuri and Hara, 1929	T = 200 to 260 K.; DH
123.8	298.4	Parks and Kelley, 1928	T = 70 to 289 K. Value is unsmoothed experimental datum.; DH
124.7	289.4	Parks and Kelley, 1925	T = 70 to 290 K. Value is unsmoothed experimental datum.; DH
125.9	293.2	Williams and Daniels, 1925	T = 20 to 40°C.; DH
121.3	283.	Bramley, 1916	Mean value, 0 to 20°C.; DH
133.9	298.	von Reis, 1881	T = 289 to 352 K.; DH

Constant pressure heat capacity of solid

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
96.	173.	Maass and Walbauer, 1925	T = 93 to 173 K.; DH

Phase change data

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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	329.3 ± 0.3	K	AVG	N/A	Average of 117 out of 129 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	178.7 ± 0.9	K	AVG	N/A	Average of 11 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	178.5	K	N/A	Wilhoit, Chao, et al., 1985	Uncertainty assigned by TRC = 0.3 K; TRC
T_triple	176.6	K	N/A	Kelley, 1929, 2	Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; deduced from appearance of a small maximum in heat capacity; TRC
T_triple	177.6	K	N/A	Parks and Kelley, 1928, 2	Uncertainty assigned by TRC = 0.3 K; TRC
T_triple	177.6	K	N/A	Parks and Kelley, 1925, 2	Uncertainty assigned by TRC = 0.2 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	508. ± 2.	K	AVG	N/A	Average of 19 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_c	48. ± 4.	bar	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
ρ_c	4.63	mol/l	N/A	Campbell and Chatterjee, 1969	Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρ_c	4.03	mol/l	N/A	Campbell and Chatterjee, 1968	Uncertainty assigned by TRC = 0.026 mol/l; TRC
ρ_c	4.79	mol/l	N/A	Kobe, Crawford, et al., 1955	Uncertainty assigned by TRC = 0.17 mol/l; TRC
ρ_c	4.70	mol/l	N/A	Rosenbaum, 1951	Uncertainty assigned by TRC = 0.02 mol/l; TRC
ρ_c	4.34	mol/l	N/A	Herz and Neukirch, 1923	Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	31.27	kJ/mol	N/A	Majer and Svoboda, 1985
Δ_vapH°	31.3	kJ/mol	N/A	Ambrose, Ellender, et al., 1975	AC
Δ_vapH°	29.7 ± 0.004	kJ/mol	V	Mathews, 1926	ALS

Reduced pressure boiling point

T_boil (K)	Pressure (bar)	Reference	Comment
329.3	0.027	Buckingham and Donaghy, 1982	BS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
29.1	329.3	N/A	Majer and Svoboda, 1985
32.1	308.	N/A	Soni, Ramjugernath, et al., 2008	Based on data from 298. to 318. K.; AC
29.9	344.	A	Stephenson and Malanowski, 1987	Based on data from 329. to 488. K.; AC
32.9	228.	A	Stephenson and Malanowski, 1987	Based on data from 178. to 243. K.; AC
33.8	254.	A	Stephenson and Malanowski, 1987	Based on data from 203. to 269. K.; AC
30.6	338.	A	Stephenson and Malanowski, 1987	Based on data from 323. to 379. K.; AC
29.5	389.	A	Stephenson and Malanowski, 1987	Based on data from 374. to 464. K.; AC
29.7	472.	A	Stephenson and Malanowski, 1987	Based on data from 457. to 508. K.; AC
32.8	274.	A	Stephenson and Malanowski, 1987	Based on data from 259. to 351. K. See also Ambrose, Sprake, et al., 1974 and Ambrose, Ellender, et al., 1975.; AC
32.7	276.	A,EB	Stephenson and Malanowski, 1987	Based on data from 261. to 328. K. See also Boublík and Aim, 1972.; AC
31.9	300.	EB	Baliah and Gnanasekaran, 1986	Based on data from 285. to 329. K.; AC
26.1	373.	C	Dmitriev, Kachurina, et al., 1986	AC
21.7	423.	C	Dmitriev, Kachurina, et al., 1986	AC
15.3	473.	C	Dmitriev, Kachurina, et al., 1986	AC
9.2	498.	C	Dmitriev, Kachurina, et al., 1986	AC
31.8	319.	N/A	Castellari, Francesconi, et al., 1984	Based on data from 305. to 333. K.; AC
32.6	285.	N/A	Sokolov, Zhilina, et al., 1963	Based on data from 278. to 293. K.; AC
31.1	319.	N/A	Brown and Smith, 1957	Based on data from 310. to 329. K.; AC
29.09	338.	C	Pennington and Kobe, 1957	ALS
35.	253.	MG	Felsing and Durban, 1926	Based on data from 204. to 339. K.; AC
32.1	293.	MG	Felsing and Durban, 1926	Based on data from 204. to 339. K.; AC
30.7	313.	MG	Felsing and Durban, 1926	Based on data from 204. to 339. K.; AC

Enthalpy of vaporization

Δ_vapH = A exp(-βT_r) (1 − T_r)^β
Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
T_r = reduced temperature (T / T_c)

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Temperature (K)	A (kJ/mol)	β	T_c (K)	Reference	Comment
300. to 345.	46.95	0.2826	508.2	Majer and Svoboda, 1985

Antoine Equation Parameters

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

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Temperature (K)	A	B	C	Reference	Comment
259.16 to 507.60	4.42448	1312.253	-32.445	Ambrose, Sprake, et al., 1974	Coefficents calculated by NIST from author's data.

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Reference	Comment
5.715	176.62	Kelley, 1929	DH
5.72	176.6	Domalski and Hearing, 1996	AC
5.690	177.6	Parks and Kelley, 1928	DH
4.770	178.5	Maass and Walbauer, 1925	DH
5.690	177.6	Parks and Kelley, 1925	DH

Entropy of fusion

Δ_fusS (J/mol*K)	Temperature (K)	Reference	Comment
32.36	176.62	Kelley, 1929	DH
32.0	177.6	Parks and Kelley, 1928	DH
26.7	178.5	Maass and Walbauer, 1925	DH
32.03	177.6	Parks and Kelley, 1925	DH

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

Reaction thermochemistry data

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

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

+ Acetone = ( • Acetone )

By formula: Cl^- + C₃H₆O = (Cl^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56. ± 6.	kJ/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	76.1	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	82.0	J/mol*K	PHPMS	French, Ikuta, et al., 1982	gas phase; M
Δ_rS°	71.5	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Δ_rS°	82.4	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33.8 ± 0.84	kJ/mol	TDAs	Bofdanov and McMahon, 2002	gas phase; B
Δ_rG°	30.5	kJ/mol	TDAs	Hiraoka, Morise, et al., 1986	gas phase; B
Δ_rG°	36.8 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	34. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984, 2	gas phase; B,M
Δ_rG°	33. ± 8.4	kJ/mol	TDAs	French, Ikuta, et al., 1982	gas phase; B

C₃H₇O⁺ + Acetone = (C₃H₇O⁺ • Acetone )

By formula: C₃H₇O⁺ + C₃H₆O = (C₃H₇O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	128.	kJ/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rH°	126.	kJ/mol	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rH°	124.	kJ/mol	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
Δ_rH°	132.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δ_rH°	126.	kJ/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	118.	J/mol*K	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rS°	128.	J/mol*K	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rS°	123.	J/mol*K	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
Δ_rS°	129.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δ_rS°	127.	J/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	93.3	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₃H₇O₂⁺ + Acetone = (C₃H₇O₂⁺ • Acetone )

By formula: C₃H₇O₂⁺ + C₃H₆O = (C₃H₇O₂⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	126.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	121.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	89.5	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	130.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	128.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	91.6	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	123.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	122.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	86.6	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₅H₁₁O⁺ + Acetone = (C₅H₁₁O⁺ • Acetone )

By formula: C₅H₁₁O⁺ + C₃H₆O = (C₅H₁₁O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	119.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	121.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	83.3	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₃H₅O^- + = Acetone

By formula: C₃H₅O^- + H⁺ = C₃H₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1543. ± 8.8	kJ/mol	D-EA	Brinkman, Berger, et al., 1993	gas phase; B
Δ_rH°	1544. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1546. ± 11.	kJ/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	1538. ± 7.5	kJ/mol	EIAE	Muftakhov, Vasil'ev, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1514. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1516. ± 8.4	kJ/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B

C₃H₉Si⁺ + Acetone = (C₃H₉Si⁺ • Acetone )

By formula: C₃H₉Si⁺ + C₃H₆O = (C₃H₉Si⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	188.	kJ/mol	PHPMS	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	N/A	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
131.	468.	PHPMS	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

+ Acetone = ( • Acetone )

By formula: Na⁺ + C₃H₆O = (Na⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	131. ± 4.2	kJ/mol	CIDT	Armentrout and Rodgers, 2000	RCD
Δ_rH°	129. ± 2.	kJ/mol	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rH°	102.	kJ/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	140. ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	87900.	J/mol*K	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rS°	109.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

Free energy of reaction

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

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Cu⁺ • C₃H₆O) + C₃H₆O = (Cu⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	210. ± 7.1	kJ/mol	CIDT	Chu, 2002	RCD
Δ_rH°	64.9	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33.	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

+ Acetone = ( • Acetone )

By formula: Cu⁺ + C₃H₆O = (Cu⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	199. ± 4.2	kJ/mol	CIDT	Chu, 2002	RCD
Δ_rH°	62.3	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	31.	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

+ = 2 + Acetone

By formula: H₂O + C₅H₁₂O₂ = 2CH₄O + C₃H₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20.3 ± 0.04	kJ/mol	Cm	Wiberg, Morgan, et al., 1994	liquid phase; ALS
Δ_rH°	20.43 ± 0.04	kJ/mol	Cm	Wiberg and Squires, 1979	liquid phase; Heat of hydrolysis; ALS
Δ_rH°	20.433 ± 0.028	kJ/mol	Cm	Wiberg and Squires, 1979, 2	liquid phase; solvent: Water; Hydrolysis; ALS
Δ_rH°	-16.5 ± 0.2	kJ/mol	Cm	Stern and Dorer, 1962	liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 15.4 ± 0.2 kJ/mol; Heat of hydrolysis; ALS

C₃H₉Sn⁺ + Acetone = (C₃H₉Sn⁺ • Acetone )

By formula: C₃H₉Sn⁺ + C₃H₆O = (C₃H₉Sn⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	156.	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	129.	J/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	88.7	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

( • 4 Acetone ) + Acetone = ( • 5 Acetone )

By formula: (H₄N⁺ • 4C₃H₆O) + C₃H₆O = (H₄N⁺ • 5C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	42.3	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
19.	215.	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

CN^- + Acetone = (CN^- • Acetone )

By formula: CN^- + C₃H₆O = (CN^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	62. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	94.1	J/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33. ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (Cl^- • 2C₃H₆O) + C₃H₆O = (Cl^- • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.5 ± 8.4	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.	J/mol*K	N/A	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	16. ± 19.	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B

+ Acetone =

By formula: H₂ + C₃H₆O = C₃H₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-68.74 ± 0.42	kJ/mol	Cm	Wiberg, Crocker, et al., 1991	liquid phase; ALS
Δ_rH°	-55.23	kJ/mol	Eqk	Buckley and Herington, 1965	gas phase; ALS
Δ_rH°	-55.40 ± 0.42	kJ/mol	Chyd	Dolliver, Gresham, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -56.1 ± 0.4 kJ/mol; At 355 °K; ALS

+ Acetone = ( • Acetone )

By formula: C₂H₃O₂^- + C₃H₆O = (C₂H₃O₂^- • C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	65.7 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.6	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	38. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Cl^- • C₃H₆O) + C₃H₆O = (Cl^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.1 ± 4.2	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.9	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23. ± 9.2	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B

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

By formula: C₆H₅NO₂^- + C₃H₆O = (C₆H₅NO₂^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	59.41 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	26.8 ± 1.7	kJ/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetone = ( • Acetone )

By formula: NO₂^- + C₃H₆O = (NO₂^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.53 ± 0.42	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	108.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	34.3 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B

(CAS Reg. No. 15520-32-8 • 4294967295 Acetone ) + Acetone = CAS Reg. No. 15520-32-8

By formula: (CAS Reg. No. 15520-32-8 • 4294967295C₃H₆O) + C₃H₆O = CAS Reg. No. 15520-32-8

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	162. ± 4.2	kJ/mol	N/A	Ramond, Davico, et al., 2000	gas phase; B
Δ_rH°	15. ± 9.2	kJ/mol	Ther	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B

+ Acetone = ( • Acetone )

By formula: C₅H₅^- + C₃H₆O = (C₅H₅^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56.5 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.2	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	29. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

+ Acetone = ( • Acetone )

By formula: C₄H₄N^- + C₃H₆O = (C₄H₄N^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	85.8	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	29. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (K⁺ • 2C₃H₆O) + C₃H₆O = (K⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	67.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
38.	293.	ES/HPMS	Blades, Klassen, et al., 1995	gas phase; M

(C₃H₇O⁺ • 2 Acetone ) + Acetone = (C₃H₇O⁺ • 3 Acetone )

By formula: (C₃H₇O⁺ • 2C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 3C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	36.	kJ/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	71.1	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M

(C₃H₇O⁺ • Acetone ) + Acetone = (C₃H₇O⁺ • 2 Acetone )

By formula: (C₃H₇O⁺ • C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 2C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	51.0	kJ/mol	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	96.2	J/mol*K	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₂H₃O₂^- • C₃H₆O) + C₃H₆O = (C₂H₃O₂^- • 2C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.2	kJ/mol	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	74.9	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M

CH₆N⁺ + Acetone = (CH₆N⁺ • Acetone )

By formula: CH₆N⁺ + C₃H₆O = (CH₆N⁺ • C₃H₆O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	100.	kJ/mol	PHPMS	Meot-Ner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	97.1	J/mol*K	PHPMS	Meot-Ner, 1984	gas phase; M

C₃H₅O^- + Acetone = (C₃H₅O^- • Acetone )

By formula: C₃H₅O^- + C₃H₆O = (C₃H₅O^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>108.4	kJ/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	>82.42	kJ/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Al⁺ • C₃H₆O) + C₃H₆O = (Al⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	118.	kJ/mol	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	128.	J/mol*K	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M

+ Acetone = ( • Acetone )

By formula: NO^- + C₃H₆O = (NO^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	172.	kJ/mol	ICR	Reents and Freiser, 1981	gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

+ Acetone = ( • Acetone )

By formula: K⁺ + C₃H₆O = (K⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	102.	kJ/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	110.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (Na⁺ • 2C₃H₆O) + C₃H₆O = (Na⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	86.6 ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	126.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (Na⁺ • 3C₃H₆O) + C₃H₆O = (Na⁺ • 4C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.5 ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	114.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Na⁺ • C₃H₆O) + C₃H₆O = (Na⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	105. ± 0.4	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	103.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (H₄N⁺ • 2C₃H₆O) + C₃H₆O = (H₄N⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	109.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (H₄N⁺ • 3C₃H₆O) + C₃H₆O = (H₄N⁺ • 4C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	102.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (H₄N⁺ • C₃H₆O) + C₃H₆O = (H₄N⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	84.9	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	104.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₄H₄N^- • C₃H₆O) + C₃H₆O = (C₄H₄N^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.8	kJ/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	79.5	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₅H₅^- • C₃H₆O) + C₃H₆O = (C₅H₅^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.	kJ/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	68.6	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

+ Acetone = ( • Acetone )

By formula: H₄N⁺ + C₃H₆O = (H₄N⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	118.	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

+ Acetone = ( • Acetone )

By formula: Li⁺ + C₃H₆O = (Li⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	186.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

C₂H₇OS⁺ + Acetone = (C₂H₇OS⁺ • Acetone )

By formula: C₂H₇OS⁺ + C₃H₆O = (C₂H₇OS⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	101.	kJ/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	103.	J/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (K⁺ • C₃H₆O) + C₃H₆O = (K⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	88.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

= + Acetone

By formula: C₃H₈O = H₂ + C₃H₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	55.23	kJ/mol	Eqk	Buckley and Herington, 1965	gas phase; ALS
Δ_rH°	56.543	kJ/mol	Eqk	Kolb and Burwell, 1945	gas phase; ALS

+ Acetone = ( • Acetone )

By formula: Mg⁺ + C₃H₆O = (Mg⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	280. ± 20.	kJ/mol	ICR	Operti, Tews, et al., 1988	gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

+ = Acetone +

By formula: HBr + C₃H₅BrO = C₃H₆O + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.1 ± 8.4	kJ/mol	Eqk	King, Golden, et al., 1971	gas phase; Heat of bromination at 516-618 K; ALS

+ Acetone =

By formula: C₂H₂Cl₂OS + C₃H₆O = C₅H₈Cl₂O₂S

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27. ± 0.4	kJ/mol	Eqk	Horii, Kawamura, et al., 1972	liquid phase; solvent: CD3COCD3; NMR; ALS

+ Acetone =

By formula: C₂H₄OS + C₃H₆O = C₅H₁₀O₂S

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27. ± 0.8	kJ/mol	Eqk	Horii, Kawamura, et al., 1972	liquid phase; solvent: CD3COCD3; NMR; ALS

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

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

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
30.	4600.	L	N/A
27.	5300.	M	N/A
27.		M	N/A
23.		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
32.	5800.	M	N/A
35.	3800.	M	N/A	The data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
3.0	3300.	X	N/A
26.	4800.	M	N/A
30.		X	N/A	Value given here as quoted by missing citation.
25.		M	N/A
25.		X	N/A	Value given here as quoted by missing citation.
25.		M	Buttery, Ling, et al., 1969
22.	5000.	X	N/A
3.1		R	N/A
28.		M	N/A
30.		R	N/A

Gas phase ion energetics data

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

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
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 C₃H₆O⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.703 ± 0.006	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	812.	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	782.1	kJ/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.00152	EFD	Desfrancois, Abdoul-Carime, et al., 1994	EA: 1.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kJ/mol)	Reference	Comment
>815.2	Bouchoux, Buisson, et al., 2003	MM
>814.3	Bouchoux, Buisson, et al., 2003	MM
>812.6 ± 0.2	Bouchoux, Buisson, et al., 2003	MM
811.5 ± 3.4	Bouchoux and Salpin, 1999	T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
811.5 ± 3.4	Bouchoux and Salpin, 1999	T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol)	Reference	Comment
784.7	Bouchoux, Buisson, et al., 2003	MM
782.2	Bouchoux, Buisson, et al., 2003	MM
782.0 ± 0.2	Bouchoux, Buisson, et al., 2003	MM
782.1 ± 1.5	Bouchoux and Salpin, 1999	T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
782.1 ± 1.5	Bouchoux and Salpin, 1999	T = 298K; MM

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.70	PI	Traeger, McLouglin, et al., 1982	LBLHLM
9.694 ± 0.006	PI	Trott, Blais, et al., 1978	LLK
9.68	PI	Staley, Wieting, et al., 1977	LLK
9.709 ± 0.005	PE	Hernandez, Masclet, et al., 1977	LLK
9.71 ± 0.03	EI	Mouvier and Hernandez, 1975	LLK
9.71 ± 0.01	PE	Mouvier and Hernandez, 1975	LLK
9.71	PE	Tam, Yee, et al., 1974	LLK
9.71	S	Ogata, Kitayama, et al., 1974	LLK
9.700 ± 0.001	PI	Knowles and Nicholson, 1974	LLK
9.705	S	Huebner, Celotta, et al., 1973	LLK
9.71 ± 0.01	PI	Potapov and Sorokin, 1972	LLK
9.75 ± 0.025	PE	Johnstone and Mellon, 1972	LLK
9.72	PE	Brundle, Robin, et al., 1972	LLK
9.74	EI	Johnstone, Mellon, et al., 1971	LLK
9.71 ± 0.01	PE	Cocksey, Eland, et al., 1971	LLK
9.74 ± 0.03	EI	Johnstone, Mellon, et al., 1970	RDSH
9.68	PE	Dewar and Worley, 1969	RDSH
9.71 ± 0.01	PI	Potapov, Filyugina, et al., 1968	RDSH
9.7 ± 0.1	EI	Dorman, 1965	RDSH
9.68 ± 0.02	PI	Murad and Inghram, 1964	RDSH
9.67	PE	Al-Joboury and Turner, 1964	RDSH
9.71 ± 0.03	PI	Vilesov, 1960	RDSH
9.71 ± 0.03	PI	Vilesov and Terenin, 1957	RDSH
9.69 ± 0.01	PI	Watanabe, 1954	RDSH
9.705	S	Watanabe, 1954	RDSH
9.8	PE	Bieri, Asbrink, et al., 1982	Vertical value; LBLHLM
9.72	PE	Kobayashi, 1978	Vertical value; LLK
9.68	PE	Benoit and Harrison, 1977	Vertical value; LLK
9.71 ± 0.02	PE	Young and Cheng, 1976	Vertical value; LLK
9.5	PE	Rao, 1975	Vertical value; LLK
9.70	PE	Kimura, Katsumata, et al., 1975	Vertical value; LLK
9.709	PE	Aue, Webb, et al., 1975	Vertical value; LLK
9.71	PE	Kelder, Cerfontain, et al., 1974	Vertical value; LLK
9.72	PE	Hentrich, Gunkel, et al., 1974	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	15.61	?	PE	Powis and Danby, 1979	LLK
CH₃⁺	15.2	?	EI	Majer, Olavesen, et al., 1971	LLK
CH₃⁺	14.93	?	EI	Potzinger and Bunau, 1969	RDSH
CH₃⁺	15.36	?	EI	Haney and Franklin, 1969	RDSH
C₂H₂O⁺	10.7 ± 0.1	CH₄	EI	Shigorin, Filyugina, et al., 1966	RDSH
C₂H₃⁺	16.9	?	EI	Kanomata, 1961	RDSH
C₂H₃O⁺	10.38	CH₃	PI	Traeger, McLouglin, et al., 1982	LBLHLM
C₂H₃O⁺	12.22	CH₃	PE	Powis and Danby, 1979	LLK
C₂H₃O⁺	10.52 ± 0.02	CH₃	PI	Trott, Blais, et al., 1978	LLK
C₂H₃O⁺	10.36	CH₃	PI	Staley, Wieting, et al., 1977	LLK
C₂H₃O⁺	10.30	CH₃	EI	Mouvier and Hernandez, 1975	LLK
C₂H₃O⁺	10.42 ± 0.03	CH₃	PI	Potapov and Sorokin, 1972	LLK
C₂H₃O⁺	10.28 ± 0.05	CH₃	EI	Johnstone and Mellon, 1972	LLK
C₂H₃O⁺	11.3	CH₃	EI	Majer, Olavesen, et al., 1971	LLK
C₂H₃O⁺	10.28	CH₃	EI	Johnstone, Mellon, et al., 1970	RDSH
C₂H₃O⁺	10.42	CH₃	PI	Potapov, Filyugina, et al., 1968	RDSH
C₂H₃O⁺	10.2 ± 0.1	CH₃	EI	Dorman, 1965	RDSH
C₂H₃O⁺	10.37	CH₃	PI	Murad and Inghram, 1964, 2	RDSH
C₃H₄O⁺	15.2 ± 0.15	H₂	EI	Shigorin, Filyugina, et al., 1966	RDSH
C₃H₅O⁺	13.1 ± 0.2	H	EI	Potapov and Shigorin, 1966	RDSH

De-protonation reactions

C₃H₅O^- + = Acetone

By formula: C₃H₅O^- + H⁺ = C₃H₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1543. ± 8.8	kJ/mol	D-EA	Brinkman, Berger, et al., 1993	gas phase; B
Δ_rH°	1544. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1546. ± 11.	kJ/mol	G+TS	Cumming and Kebarle, 1978	gas phase; B
Δ_rH°	1538. ± 7.5	kJ/mol	EIAE	Muftakhov, Vasil'ev, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1514. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1516. ± 8.4	kJ/mol	IMRE	Cumming and Kebarle, 1978	gas phase; B

Ion clustering data

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

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

+ Acetone = ( • Acetone )

By formula: Ag⁺ + C₃H₆O = (Ag⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	160. ± 19.	kJ/mol	RAK	Ho, Yang, et al., 1997	RCD

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Al⁺ • C₃H₆O) + C₃H₆O = (Al⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	118.	kJ/mol	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	128.	J/mol*K	HPMS	Bauschlicher, Bouchard, et al., 1991	gas phase; laser desorption; M

CH₆N⁺ + Acetone = (CH₆N⁺ • Acetone )

By formula: CH₆N⁺ + C₃H₆O = (CH₆N⁺ • C₃H₆O)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	100.	kJ/mol	PHPMS	Meot-Ner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	97.1	J/mol*K	PHPMS	Meot-Ner, 1984	gas phase; M

CN^- + Acetone = (CN^- • Acetone )

By formula: CN^- + C₃H₆O = (CN^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	62. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	94.1	J/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33. ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

C₂H₃O⁺ + Acetone = (C₂H₃O⁺ • Acetone )

By formula: C₂H₃O⁺ + C₃H₆O = (C₂H₃O⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	52.3	kJ/mol	PI	Trott, Blais, et al., 1978	gas phase; M

+ Acetone = ( • Acetone )

By formula: C₂H₃O₂^- + C₃H₆O = (C₂H₃O₂^- • C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	65.7 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.6	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	38. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₂H₃O₂^- • C₃H₆O) + C₃H₆O = (C₂H₃O₂^- • 2C₃H₆O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.2	kJ/mol	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	74.9	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M

C₂H₇OS⁺ + Acetone = (C₂H₇OS⁺ • Acetone )

By formula: C₂H₇OS⁺ + C₃H₆O = (C₂H₇OS⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	101.	kJ/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	103.	J/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M

C₃H₅O⁺ + Acetone = (C₃H₅O⁺ • Acetone )

By formula: C₃H₅O⁺ + C₃H₆O = (C₃H₅O⁺ • C₃H₆O)

Free energy of reaction

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

C₃H₅O^- + Acetone = (C₃H₅O^- • Acetone )

By formula: C₃H₅O^- + C₃H₆O = (C₃H₅O^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>108.4	kJ/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	>82.42	kJ/mol	IMRB	Sheldon and Bowie, 1983	gas phase; MeOH..F- + Me2CO ->; B

C₃H₆O⁺ + Acetone = (C₃H₆O⁺ • Acetone )

By formula: C₃H₆O⁺ + C₃H₆O = (C₃H₆O⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	51.9	kJ/mol	PI	Trott, Blais, et al., 1978	gas phase; Δ_rH>; M

C₃H₇O⁺ + Acetone = (C₃H₇O⁺ • Acetone )

By formula: C₃H₇O⁺ + C₃H₆O = (C₃H₇O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	128.	kJ/mol	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rH°	126.	kJ/mol	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rH°	124.	kJ/mol	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
Δ_rH°	132.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δ_rH°	126.	kJ/mol	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	118.	J/mol*K	PHPMS	Meot-Ner (Mautner) and Sieck, 1991	gas phase; M
Δ_rS°	128.	J/mol*K	PHPMS	Szulejko and McMahon, 1991	gas phase; M
Δ_rS°	123.	J/mol*K	PHPMS	Hiraoka and Takimoto, 1986	gas phase; M
Δ_rS°	129.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Δ_rS°	127.	J/mol*K	PHPMS	Lau, Saluja, et al., 1980	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	93.3	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

(C₃H₇O⁺ • Acetone ) + Acetone = (C₃H₇O⁺ • 2 Acetone )

By formula: (C₃H₇O⁺ • C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 2C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	51.0	kJ/mol	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	96.2	J/mol*K	PHPMS	Hiraoka, Morise, et al., 1986	gas phase; M

(C₃H₇O⁺ • 2 Acetone ) + Acetone = (C₃H₇O⁺ • 3 Acetone )

By formula: (C₃H₇O⁺ • 2C₃H₆O) + C₃H₆O = (C₃H₇O⁺ • 3C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	36.	kJ/mol	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	71.1	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M

C₃H₇O₂⁺ + Acetone = (C₃H₇O₂⁺ • Acetone )

By formula: C₃H₇O₂⁺ + C₃H₆O = (C₃H₇O₂⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	126.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	121.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	89.5	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₃H₉Si⁺ + Acetone = (C₃H₉Si⁺ • Acetone )

By formula: C₃H₉Si⁺ + C₃H₆O = (C₃H₉Si⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	188.	kJ/mol	PHPMS	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	N/A	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
131.	468.	PHPMS	Wojtyniak and Stone, 1986	gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C₃H₉Sn⁺ + Acetone = (C₃H₉Sn⁺ • Acetone )

By formula: C₃H₉Sn⁺ + C₃H₆O = (C₃H₉Sn⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	156.	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	129.	J/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	88.7	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

+ Acetone = ( • Acetone )

By formula: C₄H₄N^- + C₃H₆O = (C₄H₄N^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	85.8	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	29. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₄H₄N^- • C₃H₆O) + C₃H₆O = (C₄H₄N^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.8	kJ/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	79.5	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	130.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	128.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	91.6	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C₄H₉O⁺ + Acetone = (C₄H₉O⁺ • Acetone )

By formula: C₄H₉O⁺ + C₃H₆O = (C₄H₉O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	123.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	122.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	86.6	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

+ Acetone = ( • Acetone )

By formula: C₅H₅^- + C₃H₆O = (C₅H₅^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56.5 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.2	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	29. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988, 2	gas phase; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (C₅H₅^- • C₃H₆O) + C₃H₆O = (C₅H₅^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	41.	kJ/mol	PHPMS	Meot-ner, 1988, 2	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	68.6	J/mol*K	PHPMS	Meot-ner, 1988, 2	gas phase; M

C₅H₁₁O⁺ + Acetone = (C₅H₁₁O⁺ • Acetone )

By formula: C₅H₁₁O⁺ + C₃H₆O = (C₅H₁₁O⁺ • C₃H₆O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	119.	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	121.	J/mol*K	N/A	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	83.3	kJ/mol	ICR	Larson and McMahon, 1982	gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

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

By formula: C₆H₅NO₂^- + C₃H₆O = (C₆H₅NO₂^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	59.41 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	26.8 ± 1.7	kJ/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetone = ( • Acetone )

By formula: Cl^- + C₃H₆O = (Cl^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	56. ± 6.	kJ/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	76.1	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	82.0	J/mol*K	PHPMS	French, Ikuta, et al., 1982	gas phase; M
Δ_rS°	71.5	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Δ_rS°	82.4	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33.8 ± 0.84	kJ/mol	TDAs	Bofdanov and McMahon, 2002	gas phase; B
Δ_rG°	30.5	kJ/mol	TDAs	Hiraoka, Morise, et al., 1986	gas phase; B
Δ_rG°	36.8 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	34. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984, 2	gas phase; B,M
Δ_rG°	33. ± 8.4	kJ/mol	TDAs	French, Ikuta, et al., 1982	gas phase; B

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Cl^- • C₃H₆O) + C₃H₆O = (Cl^- • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.1 ± 4.2	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.9	J/mol*K	PHPMS	Hiraoka, Takimoto, et al., 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23. ± 9.2	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; B

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (Cl^- • 2C₃H₆O) + C₃H₆O = (Cl^- • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.5 ± 8.4	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	92.	J/mol*K	N/A	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	16. ± 19.	kJ/mol	TDAs	Hiraoka, Takimoto, et al., 1986	gas phase; Entropy estimated; B

+ Acetone = ( • Acetone )

By formula: Cr⁺ + C₃H₆O = (Cr⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	175. ± 14.	kJ/mol	RAK	Lin, Chen, et al., 1997	RCD

+ Acetone = ( • Acetone )

By formula: Cu⁺ + C₃H₆O = (Cu⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	199. ± 4.2	kJ/mol	CIDT	Chu, 2002	RCD
Δ_rH°	62.3	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	31.	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Cu⁺ • C₃H₆O) + C₃H₆O = (Cu⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	210. ± 7.1	kJ/mol	CIDT	Chu, 2002	RCD
Δ_rH°	64.9	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	33.	kJ/mol	HPMS	El-Shall, Schriver, et al., 1989	gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (Cu⁺ • 2C₃H₆O) + C₃H₆O = (Cu⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	64. ± 2.	kJ/mol	CIDT	Chu, 2002	RCD

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (Cu⁺ • 3C₃H₆O) + C₃H₆O = (Cu⁺ • 4C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.1 ± 5.0	kJ/mol	CIDT	Chu, 2002	RCD

+ Acetone = ( • Acetone )

By formula: H₄N⁺ + C₃H₆O = (H₄N⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	118.	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (H₄N⁺ • C₃H₆O) + C₃H₆O = (H₄N⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	84.9	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	104.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (H₄N⁺ • 2C₃H₆O) + C₃H₆O = (H₄N⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	109.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (H₄N⁺ • 3C₃H₆O) + C₃H₆O = (H₄N⁺ • 4C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	102.	J/mol*K	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; M

( • 4 Acetone ) + Acetone = ( • 5 Acetone )

By formula: (H₄N⁺ • 4C₃H₆O) + C₃H₆O = (H₄N⁺ • 5C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	42.3	kJ/mol	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	N/A	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
19.	215.	PHPMS	Meot-Ner (Mautner), Sieck, et al., 1996	gas phase; Entropy change calculated or estimated; M

+ Acetone = ( • Acetone )

By formula: I^- + C₃H₆O = (I^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.2 ± 4.2	kJ/mol	TDAs	Caldwell, Masucci, et al., 1989	gas phase; B,M

+ Acetone = ( • Acetone )

By formula: K⁺ + C₃H₆O = (K⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	102.	kJ/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	110.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (K⁺ • C₃H₆O) + C₃H₆O = (K⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	88.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (K⁺ • 2C₃H₆O) + C₃H₆O = (K⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	67.	kJ/mol	HPMS	Sunner, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	100.	J/mol*K	HPMS	Sunner, 1984	gas phase; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
38.	293.	ES/HPMS	Blades, Klassen, et al., 1995	gas phase; M

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (K⁺ • 3C₃H₆O) + C₃H₆O = (K⁺ • 4C₃H₆O)

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
25.	293.	ES/HPMS	Blades, Klassen, et al., 1995	gas phase; M

+ Acetone = ( • Acetone )

By formula: Li⁺ + C₃H₆O = (Li⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	186.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

+ Acetone = ( • Acetone )

By formula: Mg⁺ + C₃H₆O = (Mg⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	280. ± 20.	kJ/mol	ICR	Operti, Tews, et al., 1988	gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

+ Acetone = ( • Acetone )

By formula: Mn⁺ + C₃H₆O = (Mn⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	159. ± 14.	kJ/mol	RAK	Lin, Chen, et al., 1997	RCD

+ Acetone = ( • Acetone )

By formula: NO^- + C₃H₆O = (NO^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	172.	kJ/mol	ICR	Reents and Freiser, 1981	gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

+ Acetone = ( • Acetone )

By formula: NO₂^- + C₃H₆O = (NO₂^- • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.53 ± 0.42	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	108.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	34.3 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B

+ Acetone = ( • Acetone )

By formula: Na⁺ + C₃H₆O = (Na⁺ • C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	131. ± 4.2	kJ/mol	CIDT	Armentrout and Rodgers, 2000	RCD
Δ_rH°	129. ± 2.	kJ/mol	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rH°	102.	kJ/mol	CIDT	Klassen, Anderson, et al., 1996	RCD
Δ_rH°	140. ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	87900.	J/mol*K	HPMS	Hoyau, Norrman, et al., 1999	See 96KLA/AND?; RCD
Δ_rS°	109.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

Free energy of reaction

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

( • Acetone ) + Acetone = ( • 2 Acetone )

By formula: (Na⁺ • C₃H₆O) + C₃H₆O = (Na⁺ • 2C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	105. ± 0.4	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	103.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

( • 2 Acetone ) + Acetone = ( • 3 Acetone )

By formula: (Na⁺ • 2C₃H₆O) + C₃H₆O = (Na⁺ • 3C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	86.6 ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	126.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

( • 3 Acetone ) + Acetone = ( • 4 Acetone )

By formula: (Na⁺ • 3C₃H₆O) + C₃H₆O = (Na⁺ • 4C₃H₆O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.5 ± 0.8	kJ/mol	HPMS	Guo, Conklin, et al., 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	114.	J/mol*K	HPMS	Guo, Conklin, et al., 1989	gas phase; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, References, Notes

Data compiled by: Coblentz Society, Inc.

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

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

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

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, References, Notes

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

Spectrum

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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	NIST Mass Spectrometry Data Center, 1990.
NIST MS number	114413

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.

UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, References, Notes

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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Source	Bayliss and McRae, 1954
Owner	INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference	RAS UV No. 2803
Instrument	Beckman spectrophotometer
Melting point	-94.8
Boiling point	56.0

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, NIST Subscription Links, References, Notes

Data compiled by: Takehiko Shimanouchi

Symmetry: C_2ν Symmetry Number σ = 2

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

a₁	1	CH3 d-str	3019	C	3018.5 S	gas	3005.5 S	liq.	SF(ν₁₃)
a₁	2	CH3 s-str	2937	D	2937 S	gas	2922 VS p	liq.	SF(ν₁₄)
a₁	3	CO str	1731	C	1731 VS	gas	1710.5 S p	liq.
a₁	4	CH3 d-deform	1435	C	1435 S	gas	1430 S	liq.
a₁	5	CH3 s-deform	1364	C	1363.5 VS	gas	1356 W	liq.	SF(ν₁₆)
a₁	6	CH3 rock	1066	C			1066 M p	liq.
a₁	7	CC str	777	C	777 W	gas	787 VS p	liq.
a₁	8	CCC deform	385	C	385 W	gas	393 W dp	liq.
a₂	9	CH3 d-str	2963	E	ia				CF
a₂	10	CH3 d-deform	1426	E	ia				CF
a₂	11	CH3 rock	877	E	ia				CF
a₂	12	Torsion	105	D	ia				CF, MW: ν₁₀₂
b₁	13	CH3 d-str	3019	C	3018.5 S	gas	3005.5 S dp	liq.	SF(ν₁)
b₁	14	CH3 s-str	2937	D	2937 S	gas	2922 VS	liq.	SF(ν₂)
b₁	15	CH3 d-deform	1410	C	1410 S	gas
b₁	16	CH3 s-deform	1364	C	1363.5 VS	gas			SF(ν₅)
b₁	17	CC str	1216	C	1215.5 VS	gas	1221 M dp	liq.
b₁	18	CH3 rock	891	C	891 M	gas	902.5 W dp	liq.
b₁	19	CO ip-bend	530	C	530 S	gas	531 M dp	liq.
b₂	20	CH3 d-str	2972	C	2972 S	gas	2967 S	liq.
b₂	21	CH3 d-deform	1454	C	1454 S	gas
b₂	22	CH3 rock	1091	C	1090.5 M	gas
b₂	23	CO op-bend	484	C	484 W	gas	493 W dp	liq.
b₂	24	Torsion	109	D	109	gas			MW: ν₁₀₂

Source: Shimanouchi, 1972

Notes

Very strong

Strong

Medium

Weak

Inactive

Polarized

Depolarized

Calculated frequency

Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.

Torsional Frequency calculated from microwave spectroscopic data.

3~6 cm^-1 uncertainty

6~15 cm^-1 uncertainty

15~30 cm^-1 uncertainty

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	HP-1	110.	470.23	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	20.	470.9	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	30.	470.7	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	40.	470.1	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	50.	469.67	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	60.	469.5	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	70.	469.28	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	90.	469.41	Héberger, Görgényi, et al., 2002	50. m/0.32 mm/1.05 μm
Capillary	HP-1	110.	470.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	50.	470.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	70.	469.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	HP-1	90.	469.	Héberger and Görgényi, 1999	50. m/0.32 mm/1.05 μm, N2
Capillary	SE-30	100.	481.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	110.	484.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	80.	477.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-30	90.	478.	Golovnya, Syomina, et al., 1997	25. m/0.32 mm/1. μm, He
Capillary	SE-54	110.	488.7	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	130.	488.2	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	SE-54	150.	485.0	Grigor'eva, Vasil'ev, et al., 1989	15. m/0.28 mm/2.5 μm, Ar
Capillary	Apiezon L + KF	60.	497.	Svetlova, Samusenko, et al., 1986	30. m/0.25 mm/0.06 μm
Packed	SE-30	100.	475.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Squalane	50.	437.	Becerra, Sánchez, et al., 1982	N2, Chromosorb W-AM; Column length: 6. m
Packed	Squalane	50.	437.	Becerra, Sánchez, et al., 1982	N2, Chromosorb W-AM; Column length: 6. m
Packed	Porapack Q	200.	450.	Goebel, 1982	N2
Packed	Squalane	100.	443.5	Gröbler and Bálizs, 1979	Column length: 1. m
Packed	SE-30	150.	465.	Haken, Nguyen, et al., 1979	Celatom AW silanized; Column length: 3.7 m
Packed	Apiezon L	120.	441.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	160.	444.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	70.	439.	Bogoslovsky, Anvaer, et al., 1978
Packed	SE-30	150.	459.	Haken, Ho, et al., 1975	Column length: 3.7 m
Packed	Apiezon L	100.	443.	Brown, Chapman, et al., 1968	N2, DCMS-treated Chromosorb W; Column length: 2.3 m
Packed	DC-200	100.	472.	Rohrschneider, 1966	Column length: 4. m
Packed	Apiezon L	100.	450.	Rohrschneider, 1966	Column length: 5. m
Packed	SE-30	80.	475.	Viani, Müggler-Chavan, et al., 1965	He, Chromosorb P; Column length: 6. m
Packed	Apiezon L	130.	450.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	447.	Wehrli and Kováts, 1959	Celite; Column length: 2.25 m
Packed	Apiezon L	70.	439.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	503.	Rembold, Wallner, et al., 1989	30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; T_end: 250. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH-100	477.55	Haagen-Smit Laboratory, 1997	He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
Packed	SE-30	510.	Minyard, Tumlinson, et al., 1967	He, Chromasorb W; Column length: 6.1 m; Program: 150C (10min) => 15C/min => 200C(16min) => 10C/min => 240C
Packed	Apiezon L	470.	Minyard, Tumlinson, et al., 1967	N2, Gas Chrom P; Column length: 3.0 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	HP-Innowax	110.	843.5	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	50.	835.0	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	70.	837.5	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	HP-Innowax	90.	840.8	Héberger and Görgényi, 1999	30. m/0.32 mm/0.5 μm
Capillary	Supelcowax-10	60.	832.	Castello, Vezzani, et al., 1991	N2; Column length: 60. m; Column diameter: 0.75 mm
Packed	Carbowax 20M	75.	847.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m
Packed	Carbowax 20M	100.	785.	Kevei and Kozma, 1976	Chromosorb
Packed	Carbowax 4000	105.	842.	Minyard, Tumlinson, et al., 1967	N2, GAS Chrom P; Column length: 10. m
Packed	Carbowax 20M	100.	824.	Rohrschneider, 1966	Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CBP-20	821.	Shimadzu, 2003	25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; T_end: 200. C
Capillary	DB-Wax	813.	Umano, Hagi, et al., 1994	He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	DB-Wax	814.	Tatsuka, Suekane, et al., 1990	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	DB-Wax	814.	Tatsuka, Suekane, et al., 1990	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	DB-Wax	814.	Tatsuka, Suekane, et al., 1990	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	Carbowax 20M	820.	Nishimura, Yamaguchi, et al., 1989	2. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	DB-Wax	818.	Umano, Shoji, et al., 1986	N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C

Kovats' RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	PEG-20M	794.	Slizhov and Gavrilenko, 2001	He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	503.	Insausti, Goñi, et al., 2005	50. m/0.32 mm/1.05 μm, He, 35. C @ 15. min, 8. K/min, 220. C @ 5. min
Capillary	CP-Sil 8CB-MS	500.	Bruna, Hierro, et al., 2003	60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
Capillary	Petrocol DH	475.3	Censullo, Jones, et al., 2003	50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
Capillary	CP Sil 5 CB	481.	Pino, Almora, et al., 2003	60. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	CP Sil 5 CB	481.	Pino, Marbot, et al., 2002	30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 2. K/min, 280. C @ 40. min
Capillary	CP Sil 8 CB	500.	Elmore, Mottram, et al., 2000	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	DB-1	488.6	Helmig, Klinger, et al., 1999	60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; T_end: 175. C
Capillary	DB-1	471.	Bartelt, 1997	30. m/0.32 mm/5. μm, He, 35. C @ 1. min, 10. K/min; T_end: 270. C
Capillary	DB-1	474.	Helmig, Pollock, et al., 1996	30. m/0.25 mm/1. μm, 6. K/min; T_start: -50. C; T_end: 180. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	468.	Place, Imhof, et al., 2003	60. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
Packed	SE-30	466.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	809.	Mahattanatawee K., Perez-Cacho P.R., et al., 2007	30. m/0.32 mm/0.5 μm, He, 7. K/min, 240. C @ 5. min; T_start: 40. C
Capillary	CP-Wax 52CB	813.	Alasalvar, Taylor, et al., 2005	60. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; T_end: 203. C
Capillary	DB-Wax	834.	Malliaa, Fernandez-Garcia, et al., 2005	60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
Capillary	DB-Wax	842.	Malliaa, Fernandez-Garcia, et al., 2005	60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
Capillary	DB-Wax	814.	Rega, Fournier, et al., 2004	30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min; T_end: 240. C
Capillary	Carbowax	821.3	Censullo, Jones, et al., 2003	60. m/0.25 mm/0.5 μm, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
Capillary	DB-Wax	814.	Rega, Fournier, et al., 2003	30. m/0.32 mm/0.5 μm, 35. C @ 5. min, 5. K/min, 240. C @ 5. min
Capillary	FFAP	802.	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
Capillary	Supelcowax-10	813.	Chung and Cadwallader, 1993	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
Capillary	DB-Wax	818.	Umano, Hagi, et al., 1992	He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	Carbowax 20M	811.	Chen and Ho, 1988	He, 1.5 K/min, 225. C @ 80. min; Column length: 60. m; Column diameter: 0.32 mm; T_start: 50. C
Capillary	Carbowax 20M	816.	Chen, Kuo, et al., 1982	He, 50. C @ 10. min, 1. K/min; T_end: 160. C
Packed	Carbowax 20M	822.	van den Dool and Kratz, 1963	Celite 545, 4.6 K/min; T_start: 75. C; T_end: 228. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	813.	Bianchi, Cantoni, et al., 2007	30. m/0.25 mm/0.25 μm; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 220C(1min)
Capillary	Supelcowax-10	814.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	819.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	813.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	812.	Bianchi, Careri, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	CP-Wax 52CB	830.	Verzera, Ziino, et al., 2004	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
Capillary	DB-Wax	808.	Radovic, Careri, et al., 2001	30. m/0.25 mm/0.25 μm; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
Capillary	FFAP	808.	Yasuhara, 1987	50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Methyl Silicone	100.	471.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	120.	480.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	140.	472.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	Methyl Silicone	80.	473.	Lebrón-Aguilar, Quintanilla-López, et al., 2007
Capillary	DB-1	60.	472.	Shimadzu, 2003, 2	60. m/0.32 mm/1. μm, He
Capillary	OV-1	60.	470.	Amboni, Junkes, et al., 2002
Packed	Synachrom	150.	466.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Synachrom	150.	468.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	DC-400	150.	466.	Anderson, 1968	Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	479.	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	HP-5 MS	500.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min
Capillary	VF-5 MS	496.	Leffingwell and Alford, 2011	60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; T_start: 30. C
Capillary	VF-5 MS	496.	Leffingwell and Alford, 2011	60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; T_start: 30. C
Capillary	OV-101	472.	Zenkevich, Eliseenkov, et al., 2011	25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; T_start: 40. C; T_end: 240. C
Capillary	5 % Phenyl methyl siloxane	502.	Ramirez R. and Cava R., 2007	30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	5 % Phenyl methyl siloxane	502.	Ramirez R. and Cava R., 2007	30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	HP-5	487.	Isidorov, Purzynska, et al., 2006	30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	HP-5	476.6	Leffingwell and Alford, 2005	60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
Capillary	5 % Phenyl methyl siloxane	503.	Ramírez, Estévez, et al., 2004	0. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	DB-5	500.	Joffraud, Leroi, et al., 2001	60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 3. K/min; T_end: 200. C
Capillary	BP-1	487.	Health Safety Executive, 2000	50. m/0.22 mm/0.75 μm, He, 5. K/min; T_start: 50. C; T_end: 200. C
Capillary	SE-30+Igepal	474.	Shibamoto and Jennings, 1977	1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C
Capillary	SE-30+Igepal	474.	Shibamoto and Jennings, 1977	1. K/min; Column length: 100. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 170. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	500.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	509.	Miyazaki, Plotto, et al., 2011	60. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
Capillary	HP-5	512.	Pugliese, Sirtori, et al., 2009	50. m/0.32 mm/1.05 μm, Helium; Program: not specified
Capillary	Squalane	459.	Chen, 2008	Program: not specified
Capillary	SLB-5MS	471.	Risticevic, Carasek, et al., 2008	10. m/0.18 mm/0.18 μm, Helium; Program: not specified
Capillary	Methyl Silicone	450.	Chen and Feng, 2007	Program: not specified
Capillary	Methyl Silicone	476.	Blunden, Aneja, et al., 2005	60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
Capillary	BPX-5	501.	Duflos, Moine, et al., 2005	60. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 5C/min => 100C => 20C/min => 280C (5min)
Capillary	HP-1	470.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	Polydimethyl siloxane	470.	Junkes, Castanho, et al., 2003	Program: not specified
Capillary	Methyl Silicone	450.	N/A	Program: not specified
Capillary	Polydimethyl siloxane	497.	Spanier, Shahidi, et al., 2001	Program: not specified
Capillary	Polydimethyl siloxanes	472.	Zenkevich, 2001	Program: not specified
Capillary	DB-5	500.	Dittmann and Nitz, 2000	Program: not specified
Capillary	SPB-1	460.	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	473.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Polydimethyl siloxanes	473.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	Methyl Silicone	473.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	DB-1	465.	Schuberth, 1994	30. m/0.25 mm/1. μm, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
Capillary	SPB-1	460.	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	469.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	CP Sil 8 CB	491.	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	methyl silicone oil with 5% Igepal	474.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	methyl silicone oil with 5% Igepal	484.	Schultz, Flath, et al., 1988	Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillary	DB-1	468.	Takeoka, Flath, et al., 1988	30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
Capillary	OV-1	469.	Ramsey and Flanagan, 1982	Program: not specified
Capillary	SE-30	478.	Heydanek and McGorrin, 1981	He; Column length: 50. m; Column diameter: 0.5 mm; Program: -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min)

Normal alkane RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-Wax	60.	834.	Shimadzu, 2003, 2	50. m/0.32 mm/1. μm, He

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-FFAP	832.	Wanakhachornkrai and Lertsiri, 9999	25. m/0.32 mm/0.50 μm, Helium, 15. K/min; T_start: 45. C; T_end: 220. C
Capillary	HP-Innowax	841.	Feng, Zhuang, et al., 2011	60. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 3. K/min, 220. C @ 5. min
Capillary	DB-Wax	821.	Ganeko, Shoda, et al., 2008	4. K/min; Column length: 60. m; Column diameter: 0.35 mm; T_start: 40. C; T_end: 200. C
Capillary	CP-Wax 52CB	812.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	811.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	823.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	CP-Wax 52CB	820.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	DB-Wax	810.	Rizzolo, Cambiaghi, et al., 2005	60. m/0.53 mm/1. μm, 50. C @ 10. min, 3. K/min; T_end: 180. C
Capillary	Supelcowax-10	827.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	Supelcowax-10	827.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	Supelcowax-10	828.	Rochat and Chaintreau, 2005	60. m/0.53 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
Capillary	DB-Wax	825.	Chida, Sone, et al., 2004	60. m/0.25 mm/0.5 μm, 35. C @ 5. min, 4. K/min, 240. C @ 10. min
Capillary	DB-Wax	811.	Tanaka, Yamauchi, et al., 2003	30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; T_end: 250. C
Capillary	DB-Wax	816.	Tanaka, Yamauchi, et al., 2003	30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; T_end: 250. C
Capillary	Supelcowax-10	820.	Vichi, Castellote, et al., 2003	30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; T_end: 200. C
Capillary	Supelcowax-10	816.	Vichi, Pizzale, et al., 2003	30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; T_end: 200. C
Capillary	HP-FFAP	832.	Wanakhachornkrai and Lertsiri, 2003	25. m/0.32 mm/0.5 μm, He, 15. K/min; T_start: 45. C; T_end: 220. C
Capillary	FFAP	814.	Lecanu, Ducruet, et al., 2002	30. m/0.32 mm/1. μm, He, 35. C @ 3. min, 5. K/min; T_end: 240. C
Capillary	DB-Wax	845.	Umano, Hagi, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	DB-Wax	798.	Duque, Bonilla, et al., 2001	30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; T_start: 25. C
Capillary	DB-Wax	825.	Wei, Mura, et al., 2001	60. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 40. C; T_end: 200. C
Capillary	Supelcowax-10	814.	Girard and Durance, 2000	60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; T_end: 200. C
Capillary	DB-Wax	823.	Lee and Shibamoto, 2000	30. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; T_start: 50. C
Capillary	DB-Wax	821.	Tamura, Boonbumrung, et al., 2000	Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C
Capillary	DB-Wax	846.	Umano, Hagi, et al., 2000	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	DB-Wax	805.	Iwatsuki, Mizota, et al., 1999	4. K/min; Column length: 30. m; Column diameter: 0.53 mm; T_start: 60. C; T_end: 210. C
Capillary	DB-Wax	820.	Umano, Nakahara, et al., 1999	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	Carbowax 20M	810.	Anker, Jurs, et al., 1990	2. K/min; Column length: 80. m; Column diameter: 0.2 mm; T_start: 70. C; T_end: 170. C
Capillary	Carbowax 20M	810.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	822.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	810.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	822.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	854.	Labropoulos, Palmer, et al., 1982	Helium, 10. K/min; Column length: 31. m; Column diameter: 0.50 mm; T_start: 40. C; T_end: 200. C
Packed	Carbowax 20M	816.	Tsao, 1969	Helium, Chromosorb P HMDS, 5. K/min; Column length: 2. m; T_start: 40. C; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	800.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	818.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-Innowax	845.	Feng, Zhuang, et al., 2011	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	SOLGel-Wax	814.	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	SOLGel-Wax	814.	Johanningsmeier and McFeeters, 2011	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-Wax	775.	Miyazaki, Plotto, et al., 2011	60. m/0.25 mm/0.50 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
Capillary	CP-Wax 52 CB	821.	Povolo, Cabassi, et al., 2011	Program: not specified
Capillary	HP-Innowax	841.	Cajka, Riddellova, et al., 2010	30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min)
Capillary	DB-Wax	836.	Kadar, Juan-Borras, et al., 2010	60. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min)
Capillary	Supelko CO Wax	816.	Vekiari, Orepoulou, et al., 2010	60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min)
Capillary	Supelko CO Wax	813.	Vekiari, Orepoulou, et al., 2010	60. m/0.32 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax 10	815.	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	Supelcowax-10	814.	Berard, Bianchi, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
Capillary	Supelcowax-10	819.	Berard, Bianchi, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
Capillary	HP-Innowax	788.	Viegas and Bassoli, 2007	60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min)
Capillary	HP-Innowax	823.	Viegas and Bassoli, 2007	60. m/0.32 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax-10	847.	Kourkoutas, Kandylis, et al., 2006	60. m/0.32 mm/0.25 μm, He; Program: 35C(3min) => 5C/min => 110C => 10C/min => 240C (10min)
Capillary	Innowax	835.	Junkes, Amboni, et al., 2004	Program: not specified
Capillary	Carbowax 20M	810.	Vinogradov, 2004	Program: not specified
Capillary	CP-Wax 52CB	824.	Muresan, Eillebrecht, et al., 2000	50. m/0.32 mm/1.2 μm; Program: 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min)
Capillary	Supelcowax 10	815.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min)
Capillary	Supelcowax 10	820.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	Supelcowax 10	821.	Castioni and Kapetanidis, 1996	60. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	Polyethylene Glycol	820.	Zenkevich, Korolenko, et al., 1995	Program: not specified
Capillary	DB-Wax	816.	Peng, Yang, et al., 1991	Program: not specified
Capillary	Carbowax 20M	810.	Shibamoto, 1987	Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	847.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 20M	819.	Ramsey and Flanagan, 1982	Program: not specified
Capillary	Polyethylene Glycol	810.	MacLeod and Pieris, 1981	Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, Notes

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Chao, J.; Zwolinski, B.J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

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Miles, C.B.; Hunt, H., Heats of combustion. I. The heat of combustion of acetone, J. Phys. Chem., 1941, 45, 1346-1359. [all data]

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Pennington R.E., 1957
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Chao J., 1976
Chao J., Ideal gas thermodynamic properties of propanone and 2-butanone, J. Phys. Chem. Ref. Data, 1976, 5, 319-328. [all data]

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Vilcu R., Determination of heat capacities of some alcohols and ketones in vapor phase, Rev. Roum. Chim., 1975, 20, 603-609. [all data]

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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]

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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]

French, Ikuta, et al., 1982
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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, References

Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
C_p,solid	Constant pressure heat capacity of solid
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
S°_liquid	Entropy of liquid at standard conditions
T	Temperature
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
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_fusS	Entropy of fusion
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions
ρ_c	Critical density

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.
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Acetone

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Constant pressure heat capacity of liquid

Constant pressure heat capacity of solid

Phase change data

Reduced pressure boiling point

Enthalpy of vaporization

Enthalpy of vaporization

Antoine Equation Parameters

Enthalpy of fusion

Entropy of fusion

Reaction thermochemistry data

Reactions 1 to 50

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Henry's Law data

Henry's Law constant (water solution)

Gas phase ion energetics data

Electron affinity determinations

Proton affinity at 298K

Gas basicity at 298K

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

Help

Credits

Additional Data

UV/Visible spectrum

Spectrum

Help

Credits

Additional Data

Vibrational and/or electronic energy levels

Symmetry: C2ν Symmetry Number σ = 2

Notes

Gas Chromatography

Kovats' RI, non-polar column, isothermal

Kovats' RI, non-polar column, temperature ramp

Kovats' RI, non-polar column, custom temperature program

Kovats' RI, polar column, isothermal

Kovats' RI, polar column, temperature ramp

Kovats' RI, polar column, custom temperature program

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

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

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

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

Normal alkane RI, non-polar column, isothermal

Normal alkane RI, non-polar column, temperature ramp

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

Normal alkane RI, polar column, isothermal

Normal alkane RI, polar column, temperature ramp

Normal alkane RI, polar column, custom temperature program

References

Notes

Symmetry: C_2ν Symmetry Number σ = 2