Formic acid
- Formula: CH2O2
- Molecular weight: 46.0254
- IUPAC Standard InChIKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
- CAS Registry Number: 64-18-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Methanoic acid; Aminic acid; Bilorin; Collo-Bueglatt; Collo-Didax; Formisoton; Formylic acid; Hydrogen carboxylic acid; Myrmicyl; HCOOH; Acide formique; Acido formico; Ameisensaeure; Kwas metaniowy; Kyselina mravenci; Mierenzuur; Rcra waste number U123; UN 1779; Formira; Add-F; Amasil
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -378.6 | kJ/mol | Cm | Guthrie, 1974 | Heat of hydrolysis; ALS |
ΔfH°gas | -379.0 | kJ/mol | N/A | Lebedeva, 1964 | Value computed using ΔfHliquid° value of -425.5±0.3 kj/mol from Lebedeva, 1964 and ΔvapH° value of 46.5 kj/mol from Guthrie, 1974.; DRB |
ΔfH°gas | -379.2 ± 0.6 | kJ/mol | Ccb | Lebedeva, 1964 | Value computed using ΔfHliquid° from Lebedeva, 1964 and ΔvapH° value of 46.3 kJ/mol from Konicek and Wadso, 1970.; DRB |
ΔfH°gas | -378.3 | kJ/mol | N/A | Sinke, 1959 | Value computed using ΔfHliquid° value of -424.8±0.3 kj/mol from Sinke, 1959 and ΔvapH° value of 46.5 kj/mol from Guthrie, 1974.; DRB |
ΔfH°gas | -378.5 ± 0.6 | kJ/mol | Ccb | Sinke, 1959 | Value computed using ΔfHliquid° from Sinke, 1959 and ΔvapH° value of 46.3 kJ/mol from Konicek and Wadso, 1970.; DRB |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 248.70 ± 0.42 | J/mol*K | N/A | Millikan R.C., 1957 | Other third-law S(298.15 K) value is 248.11(1.26) J/mol*K [ Halford J.O., 1942, Millikan R.C., 1957]. Please also see Waring W., 1952.; GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
33.26 | 50. | Chao J., 1986 | p=1 bar. Selected entropies and heat capacities are in close agreement with statistically calculated values [ Fukushima K., 1971] and value of S(298.15 K) calculated by ab initio method [ East A.L.L., 1997]. Maximum discrepancies with other statistical calculations [ Waring W., 1952, Green J.H.S., 1961, Gurvich, Veyts, et al., 1989] amount to 1.1-3.9 J/mol*K for S(T) and 3.0-5.9 J/mol*K for Cp(T). Please also see Chao J., 1978.; GT |
33.44 | 100. | ||
34.91 | 150. | ||
37.83 | 200. | ||
43.54 | 273.15 | ||
45.68 ± 0.07 | 298.15 | ||
45.84 | 300. | ||
54.52 | 400. | ||
62.63 | 500. | ||
69.81 | 600. | ||
76.04 | 700. | ||
81.34 | 800. | ||
85.77 | 900. | ||
89.40 | 1000. | ||
92.33 | 1100. | ||
94.65 | 1200. | ||
96.48 | 1300. | ||
97.91 | 1400. | ||
99.02 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -425.09 | kJ/mol | Cm | Guthrie, 1974 | Heat of hydrolysis; ALS |
ΔfH°liquid | -425.5 ± 0.3 | kJ/mol | Ccb | Lebedeva, 1964 | ALS |
ΔfH°liquid | -424.8 ± 0.3 | kJ/mol | Ccb | Sinke, 1959 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -253.8 ± 0.3 | kJ/mol | Ccb | Lebedeva, 1964 | Corresponding ΔfHºliquid = -425.51 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -254.6 ± 0.3 | kJ/mol | Ccb | Sinke, 1959 | Corresponding ΔfHºliquid = -424.72 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 131.84 | J/mol*K | N/A | Stout and Fisher, 1941 | Includes 2.89 J/mol*K for zero-point entropy.; DH |
S°liquid | 128.4 | J/mol*K | N/A | Parks, Kelley, et al., 1929 | Extrapolation below 90 K, 29.7 J/mol*K. Revision of previous data.; DH |
S°liquid | 143.1 | J/mol*K | N/A | Gibson, Latimer, et al., 1920 | Used Berthelot's value, 10125 J/mol for H fusion. Extrapolation below 70 K, no details.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
99.04 | 298.15 | Stout and Fisher, 1941 | T = 15 to 300 K.; DH |
98.10 | 298.15 | Glagoleva and Chervov, 1936 | Temperature range: 298.15, 333.15, 353.15 K.; DH |
100.0 | 290. | Radulescu and Jula, 1934 | DH |
98.3 | 291.5 | Gibson, Latimer, et al., 1920 | T = 71 to 292 K. Value is unsmoothed experimental datum.; DH |
95.4 | 298. | von Reis, 1881 | T = 291 to 385 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
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 |
---|---|---|---|---|---|
Tboil | 373.9 ± 0.5 | K | AVG | N/A | Average of 25 out of 30 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 281.5 ± 0.6 | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 281.45 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.1 K; TRC |
Ttriple | 281.40 | K | N/A | Stout and Fisher, 1941, 2 | Uncertainty assigned by TRC = 0.06 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ptriple | 0.0236 | bar | N/A | Taylor and Bruton, 1952 | Uncertainty assigned by TRC = 0.000067 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 577. | K | N/A | Anselme and Teja, 1990 | Uncertainty assigned by TRC = 30. K; Tc > 577 K, which was observed with decomposition; TRC |
Tc | 588. | K | N/A | Ambrose and Ghiassee, 1987 | Uncertainty assigned by TRC = 10. K; TRC |
Tc | 580. | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 46.3 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 36.0 | kJ/mol | A | Stephenson and Malanowski, 1987 | Based on data from 283. to 384. K.; AC |
ΔvapH° | 46.3 ± 0.5 | kJ/mol | C | Konicek and Wadso, 1970 | ALS |
ΔvapH° | 46.3 ± 0.5 | kJ/mol | C | Konicek, Wadsö, et al., 1970 | AC |
ΔvapH° | 19.9 | kJ/mol | N/A | Stout and Fisher, 1941, 3 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
22.69 | 373.8 | N/A | Majer and Svoboda, 1985 | |
35.2 | 315. | EB | Ambrose and Ghiassee, 1987, 2 | Based on data from 300. to 392. K.; AC |
35.2 | 325. | N/A | Dreisbach and Shrader, 1949 | Based on data from 310. to 374. K. See also Dreisbach and Martin, 1949.; AC |
29.6 | 303. | N/A | Campbell and Campbell, 1934 | AC |
20.3 | 315. | N/A | Coolidge, 1930 | Based on data from 273. to 373. K.; AC |
20.9 | 338. | N/A | Coolidge, 1930 | Based on data from 273. to 373. K.; AC |
20.4 | 315. | C | Coolidge, 1930 | AC |
21.1 | 338. | C | Coolidge, 1930 | AC |
36.8 | 288. | N/A | Kahlbaum, 1894 | Based on data from 273. to 307. K.; AC |
47.7 | 374. | N/A | Kahlbaum, 1883 | Based on data from 295. to 374. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 298. to 374. |
---|---|
A (kJ/mol) | 23.8 |
α | 2.1043 |
β | -1.2652 |
Tc (K) | 580. |
Reference | 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 |
---|---|---|---|---|---|
273.7 to 307.4 | 2.00121 | 515. | -139.408 | Kahlbaum, 1894, 2 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
60.5 | 275. | N/A | Stephenson and Malanowski, 1987 | Based on data from 268. to 281. K.; AC |
62. ± 1. | 213. | TE,ME | Calis-Van Ginkel, Calis, et al., 1978 | Based on data from 203. to 218. K.; AC |
60.1 | 264. | A | Stull, 1947 | Based on data from 253. to 275. K.; AC |
60.7 | 266. | N/A | Coolidge, 1930 | Based on data from 265. to 268. K. See also Jones, 1960.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.678 | 281.40 | Stout and Fisher, 1941 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.05 | 281.40 | Stout and Fisher, 1941 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, 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
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.
Individual Reactions
By formula: Cl- + CH2O2 = (Cl- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 115. ± 8.4 | kJ/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B,M |
ΔrH° | 116. ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
ΔrH° | 107. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 156. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; In serious disagreement with other's values. Source of error not obvious.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
ΔrS° | 101. | J/mol*K | N/A | Larson and McMahon, 1984, 2 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
ΔrS° | 166. | J/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 84.1 ± 8.4 | kJ/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B |
ΔrG° | 77.0 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrG° | 106. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; In serious disagreement with other's values. Source of error not obvious.; B |
By formula: CHO2- + H+ = CH2O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1449. ± 5.0 | kJ/mol | D-EA | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol; B |
ΔrH° | 1445. ± 9.2 | kJ/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
ΔrH° | 1445. ± 9.2 | kJ/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1444. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1423. ± 19. | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1419. ± 6.3 | kJ/mol | H-TS | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol; B |
ΔrG° | 1415. ± 8.4 | kJ/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
ΔrG° | 1416. ± 8.4 | kJ/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1415. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: F- + CH2O2 = (F- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 190. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 159. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
By formula: CH5O+ + CH2O2 = (CH5O+ • CH2O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 134. | 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° | 116. | 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° | 99.6 | 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: I- + CH2O2 = (I- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79.1 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
ΔrH° | 54.0 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; Authors suggest real value somewhere between this and Caldwell and Kebarle, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 86.6 | J/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 53.1 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
By formula: (Cl- • CH2O2) + CH2O2 = (Cl- • 2CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
ΔrH° | 143. ± 13. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 230. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: (Cl- • 4CH2O2) + CH2O2 = (Cl- • 5CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 ± 8.4 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 48.1 | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: (Cl- • 2CH2O2) + CH2O2 = (Cl- • 3CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 93. ± 11. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 150. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: CHO2- + CH2O2 = (CHO2- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 154. ± 4.2 | kJ/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 164. | J/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; large ΔrH, ΔrS,; cyclic structure? pyrolysis?; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 105. ± 6.7 | kJ/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: (CHO2- • 4CH2O2) + CH2O2 = (CHO2- • 5CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 ± 8.4 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 50. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: (Cl- • 3CH2O2) + CH2O2 = (Cl- • 4CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 9.2 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • 3CH2O2) + CH2O2 = (CHO2- • 4CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 8.8 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.0 | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • 2CH2O2) + CH2O2 = (CHO2- • 3CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 84. ± 11. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • CH2O2) + CH2O2 = (CHO2- • 2CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 109. ± 13. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 140. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: CH6N+ + CH2O2 = (CH6N+ • CH2O2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79.5 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: CH2NO5- + H2O + CH2O2 = CH4NO6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 18.4 ± 0.84 | kJ/mol | IMRE | Viidanoja, Reiner, et al., 2000 | gas phase; B |
+
= CH2BrO2-
By formula: Br- + CH2O2 = CH2BrO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 72.0 ± 7.1 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
By formula: CH2IO2- + 2CH2O2 = C2H4IO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.8 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
+
= CH2NO5-
By formula: NO3- + CH2O2 = CH2NO5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 47.70 ± 0.84 | kJ/mol | IMRE | Viidanoja, Reiner, et al., 1998 | gas phase; B |
By formula: CH2BrO2- + 2CH2O2 = C2H4BrO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40. ± 7.1 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, 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
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
LL - Sharon G. Lias and Joel F. Liebman
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 11.33 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 742.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 710.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.31 | PI | Traeger, 1985 | LBLHLM |
11.329 ± 0.002 | S | Bell, Ng, et al., 1975 | LLK |
11.16 ± 0.03 | PI | Warneck, 1974 | LLK |
11.314 ± 0.002 | PI | Knowles and Nicholson, 1974 | LLK |
11.3 | PE | Watanabe, Yokoyama, et al., 1973 | LLK |
11.33 | PE | Watanabe, Yokoyama, et al., 1973, 2 | LLK |
11.35 ± 0.03 | PE | Thomas, 1972 | LLK |
11.16 ± 0.03 | PI | Matthews and Warneck, 1969 | RDSH |
11.33 | PE | Brundle, Turner, et al., 1969 | RDSH |
11.05 ± 0.03 | PI | Vilesov, 1960 | RDSH |
11.05 ± 0.01 | PI | Watanabe, 1957 | RDSH |
11.33 | S | Price and Evans, 1937 | RDSH |
11.5 | PE | Von Niessen, Bieri, et al., 1980 | Vertical value; LLK |
11.34 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
10.7 | PE | Rao, 1975 | Vertical value; LLK |
11.51 | PE | Kimura, Katsumata, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 22.7 ± 0.5 | O+H2O | EI | Stepanov, Perov, et al., 1988 | LL |
CHO+ | 12.76 | OH | PI | Traeger, 1985 | LBLHLM |
CHO+ | 13.0 ± 0.1 | OH | PI | Golovin, Akopyan, et al., 1979 | LLK |
CHO+ | 12.79 ± 0.03 | OH | PI | Warneck, 1974 | LLK |
CHO+ | 12.79 ± 0.03 | OH | PI | Matthews and Warneck, 1969 | RDSH |
CHO2+ | 12.4 ± 0.1 | H | PI | Golovin, Akopyan, et al., 1979 | LLK |
CHO2+ | 12.26 | H | PI | Akopyan and Villem, 1976 | LLK |
CHO2+ | 12.29 ± 0.03 | H | PI | Warneck, 1974 | LLK |
HO+ | 17.97 ± 0.06 | HCO | PI | Warneck, 1974 | LLK |
O+ | 20.0 ± 0.5 | CO+H2 | EI | Stepanov, Perov, et al., 1988 | LL |
De-protonation reactions
By formula: CHO2- + H+ = CH2O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1449. ± 5.0 | kJ/mol | D-EA | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol; B |
ΔrH° | 1445. ± 9.2 | kJ/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
ΔrH° | 1445. ± 9.2 | kJ/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1444. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1423. ± 19. | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1419. ± 6.3 | kJ/mol | H-TS | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol; B |
ΔrG° | 1415. ± 8.4 | kJ/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
ΔrG° | 1416. ± 8.4 | kJ/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1415. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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
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
+
= CH2BrO2-
By formula: Br- + CH2O2 = CH2BrO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 72.0 ± 7.1 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
By formula: CHO2- + CH2O2 = (CHO2- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 154. ± 4.2 | kJ/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 164. | J/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; large ΔrH, ΔrS,; cyclic structure? pyrolysis?; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 105. ± 6.7 | kJ/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: (CHO2- • CH2O2) + CH2O2 = (CHO2- • 2CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 109. ± 13. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 140. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • 2CH2O2) + CH2O2 = (CHO2- • 3CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 84. ± 11. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • 3CH2O2) + CH2O2 = (CHO2- • 4CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 8.8 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.0 | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (CHO2- • 4CH2O2) + CH2O2 = (CHO2- • 5CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 ± 8.4 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas H2. There may be appreciable fractionation of neutral gases: Williamson, Knighton, et al., 1996; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 50. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: CH2BrO2- + 2CH2O2 = C2H4BrO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40. ± 7.1 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
By formula: CH2IO2- + 2CH2O2 = C2H4IO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.8 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
By formula: CH2NO5- + H2O + CH2O2 = CH4NO6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 18.4 ± 0.84 | kJ/mol | IMRE | Viidanoja, Reiner, et al., 2000 | gas phase; B |
By formula: CH5O+ + CH2O2 = (CH5O+ • CH2O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 134. | 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° | 116. | 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° | 99.6 | 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: CH6N+ + CH2O2 = (CH6N+ • CH2O2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79.5 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: Cl- + CH2O2 = (Cl- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 115. ± 8.4 | kJ/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B,M |
ΔrH° | 116. ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
ΔrH° | 107. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 156. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; In serious disagreement with other's values. Source of error not obvious.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
ΔrS° | 101. | J/mol*K | N/A | Larson and McMahon, 1984, 2 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
ΔrS° | 166. | J/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 84.1 ± 8.4 | kJ/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B |
ΔrG° | 77.0 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrG° | 106. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; In serious disagreement with other's values. Source of error not obvious.; B |
By formula: (Cl- • CH2O2) + CH2O2 = (Cl- • 2CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; B |
ΔrH° | 143. ± 13. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 230. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: (Cl- • 2CH2O2) + CH2O2 = (Cl- • 3CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 93. ± 11. | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 150. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: (Cl- • 3CH2O2) + CH2O2 = (Cl- • 4CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 9.2 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; M |
By formula: (Cl- • 4CH2O2) + CH2O2 = (Cl- • 5CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.3 ± 8.4 | kJ/mol | N/A | Luczynski, Wlodek, et al., 1978 | gas phase; Buffer gas: H2. Value too bound based on French, Ikuta, et al., 1982, by Grimsrud fractionation factor ( Williamson, Knighton, et al., 1996).; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 48.1 | J/mol*K | HPMS | Luczynski, Wlodek, et al., 1978 | gas phase; Entropy change is questionable; M |
By formula: F- + CH2O2 = (F- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 190. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 159. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
By formula: I- + CH2O2 = (I- • CH2O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79.1 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
ΔrH° | 54.0 ± 8.8 | kJ/mol | CIDT | Walker and Sunderlin, 1999 | gas phase; Authors suggest real value somewhere between this and Caldwell and Kebarle, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 86.6 | J/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 53.1 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
+
= CH2NO5-
By formula: NO3- + CH2O2 = CH2NO5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 47.70 ± 0.84 | kJ/mol | IMRE | Viidanoja, Reiner, et al., 1998 | gas phase; B |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Ptriple Triple point pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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