Acetone
- Formula: C3H6O
- Molecular weight: 58.0791
- 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:
- 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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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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 |
---|---|---|---|---|---|
ΔfH°gas | -218.5 ± 0.59 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | ALS |
ΔfH°gas | -217.1 ± 0.50 | kJ/mol | Cm | Chao and Zwolinski, 1976 | ALS |
ΔfH°gas | -217.5 ± 0.67 | kJ/mol | Eqk | Buckley and Herington, 1965 | ALS |
ΔfH°gas | -216.4 | kJ/mol | Cm | Pennington and Kobe, 1957 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -1821.4 ± 0.84 | kJ/mol | Ccb | Miles and Hunt, 1941 | Corresponding ΔfHºgas = -216.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,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
Cp,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 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
By formula: Cl- + C3H6O = (Cl- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56. ± 6. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 76.1 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 82.0 | J/mol*K | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
ΔrS° | 71.5 | J/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
ΔrS° | 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 |
ΔrG° | 33.8 ± 0.84 | kJ/mol | TDAs | Bofdanov and McMahon, 2002 | gas phase; B |
ΔrG° | 30.5 | kJ/mol | TDAs | Hiraoka, Morise, et al., 1986 | gas phase; B |
ΔrG° | 36.8 ± 1.3 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 34. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984, 2 | gas phase; B,M |
ΔrG° | 33. ± 8.4 | kJ/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B |
By formula: C3H7O+ + C3H6O = (C3H7O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 128. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrH° | 126. | kJ/mol | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrH° | 124. | kJ/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 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 |
ΔrH° | 126. | kJ/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 118. | J/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrS° | 128. | J/mol*K | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrS° | 123. | J/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 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 |
ΔrS° | 127. | J/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 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 |
By formula: C3H7O2+ + C3H6O = (C3H7O2+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 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 |
By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 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 |
By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 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 |
By formula: C5H11O+ + C3H6O = (C5H11O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 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- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1543. ± 8.8 | kJ/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
ΔrH° | 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 |
ΔrH° | 1546. ± 11. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1538. ± 7.5 | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1514. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1516. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: C3H9Si+ + C3H6O = (C3H9Si+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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
ΔrG° (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 |
By formula: Na+ + C3H6O = (Na+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 131. ± 4.2 | kJ/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 129. ± 2. | kJ/mol | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrH° | 102. | kJ/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 140. ± 0.8 | kJ/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 87900. | J/mol*K | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrS° | 109. | J/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
101. | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: (Cu+ • C3H6O) + C3H6O = (Cu+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 210. ± 7.1 | kJ/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 33. | kJ/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: Cu+ + C3H6O = (Cu+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 199. ± 4.2 | kJ/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 31. | kJ/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: H2O + C5H12O2 = 2CH4O + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.3 ± 0.04 | kJ/mol | Cm | Wiberg, Morgan, et al., 1994 | liquid phase; ALS |
ΔrH° | 20.43 ± 0.04 | kJ/mol | Cm | Wiberg and Squires, 1979 | liquid phase; Heat of hydrolysis; ALS |
ΔrH° | 20.433 ± 0.028 | kJ/mol | Cm | Wiberg and Squires, 1979, 2 | liquid phase; solvent: Water; Hydrolysis; ALS |
ΔrH° | -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 |
By formula: C3H9Sn+ + C3H6O = (C3H9Sn+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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 |
ΔrG° | 88.7 | kJ/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: (H4N+ • 4C3H6O) + C3H6O = (H4N+ • 5C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
ΔrS° | 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
ΔrG° (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 |
By formula: CN- + C3H6O = (CN- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 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 |
ΔrG° | 33. ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: (Cl- • 2C3H6O) + C3H6O = (Cl- • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.5 ± 8.4 | kJ/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 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 |
ΔrG° | 16. ± 19. | kJ/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B |
By formula: H2 + C3H6O = C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -68.74 ± 0.42 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | liquid phase; ALS |
ΔrH° | -55.23 | kJ/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
ΔrH° | -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 |
By formula: C2H3O2- + C3H6O = (C2H3O2- • C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65.7 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 91.6 | J/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 38. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: (Cl- • C3H6O) + C3H6O = (Cl- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 48.1 ± 4.2 | kJ/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84.9 | J/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23. ± 9.2 | kJ/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B |
By formula: C6H5NO2- + C3H6O = (C6H5NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.41 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 26.8 ± 1.7 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: NO2- + C3H6O = (NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.53 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 108. | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 34.3 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
(CAS Reg. No. 15520-32-8 • 4294967295) + = 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 |
---|---|---|---|---|---|
ΔrH° | 162. ± 4.2 | kJ/mol | N/A | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 15. ± 9.2 | kJ/mol | Ther | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: C5H5- + C3H6O = (C5H5- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56.5 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 91.2 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 29. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: C4H4N- + C3H6O = (C4H4N- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.8 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 85.8 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 29. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: (K+ • 2C3H6O) + C3H6O = (K+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
38. | 293. | ES/HPMS | Blades, Klassen, et al., 1995 | gas phase; M |
By formula: (C3H7O+ • 2C3H6O) + C3H6O = (C3H7O+ • 3C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36. | kJ/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 71.1 | J/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
By formula: (C3H7O+ • C3H6O) + C3H6O = (C3H7O+ • 2C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.0 | kJ/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96.2 | J/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
By formula: (C2H3O2- • C3H6O) + C3H6O = (C2H3O2- • 2C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.2 | kJ/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 74.9 | J/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
By formula: CH6N+ + C3H6O = (CH6N+ • C3H6O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 100. | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.1 | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: C3H5O- + C3H6O = (C3H5O- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >108.4 | kJ/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | >82.42 | kJ/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
By formula: (Al+ • C3H6O) + C3H6O = (Al+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 118. | kJ/mol | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 128. | J/mol*K | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
By formula: NO- + C3H6O = (NO- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 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 |
By formula: K+ + C3H6O = (K+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 102. | kJ/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 110. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (Na+ • 2C3H6O) + C3H6O = (Na+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 86.6 ± 0.8 | kJ/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 126. | J/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • 3C3H6O) + C3H6O = (Na+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 ± 0.8 | kJ/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 114. | J/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • C3H6O) + C3H6O = (Na+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 105. ± 0.4 | kJ/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (H4N+ • 2C3H6O) + C3H6O = (H4N+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.1 | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 109. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • 3C3H6O) + C3H6O = (H4N+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.8 | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 102. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • C3H6O) + C3H6O = (H4N+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 84.9 | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 104. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (C4H4N- • C3H6O) + C3H6O = (C4H4N- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.8 | kJ/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 79.5 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: (C5H5- • C3H6O) + C3H6O = (C5H5- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41. | kJ/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 68.6 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: H4N+ + C3H6O = (H4N+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 118. | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: Li+ + C3H6O = (Li+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 186. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: C2H7OS+ + C3H6O = (C2H7OS+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 101. | kJ/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
By formula: (K+ • C3H6O) + C3H6O = (K+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 88. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: C3H8O = H2 + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 55.23 | kJ/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
ΔrH° | 56.543 | kJ/mol | Eqk | Kolb and Burwell, 1945 | gas phase; ALS |
By formula: Mg+ + C3H6O = (Mg+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 280. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: HBr + C3H5BrO = C3H6O + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.1 ± 8.4 | kJ/mol | Eqk | King, Golden, et al., 1971 | gas phase; Heat of bromination at 516-618 K; ALS |
By formula: C2H2Cl2OS + C3H6O = C5H8Cl2O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27. ± 0.4 | kJ/mol | Eqk | Horii, Kawamura, et al., 1972 | liquid phase; solvent: CD3COCD3; NMR; ALS |
By formula: C2H4OS + C3H6O = C5H10O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27. ± 0.8 | kJ/mol | Eqk | Horii, Kawamura, et al., 1972 | liquid phase; solvent: CD3COCD3; NMR; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
Appearance energy determinations
De-protonation reactions
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1543. ± 8.8 | kJ/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
ΔrH° | 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 |
ΔrH° | 1546. ± 11. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1538. ± 7.5 | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1514. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1516. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas EA Electron affinity IE (evaluated) Recommended ionization energy T Temperature ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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