Acetic acid
- Formula: C2H4O2
- Molecular weight: 60.0520
- IUPAC Standard InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
- CAS Registry Number: 64-19-7
- 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: Ethanoic acid; Ethylic acid; Glacial acetic acid; Methanecarboxylic acid; Vinegar acid; CH3COOH; Acetasol; Acide acetique; Acido acetico; Azijnzuur; Essigsaeure; Octowy kwas; Acetic acid, glacial; Kyselina octova; UN 2789; Aci-jel; Shotgun; Ethanoic acid monomer; NSC 132953
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data (reactions 1 to 50)
- 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
- References
- Notes
- Other data available:
- Reaction thermochemistry data: reactions 51 to 79
- Gas Chromatography
- Data at other public NIST sites:
- Options:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -103.5 ± 0.6 | kcal/mol | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 67.600 | cal/mol*K | N/A | Weltner W., 1955 | Other third-law entropy values at 298.15 K are 284.5 [ Chao J., 1986] and 290.37(4.18) J/mol*K [ Halford J.O., 1941].; GT |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.450 | 50. | Chao J., 1986 | p=1 bar. Selected entropies and heat capacities differ from other statistically calculated values [ Weltner W., 1955] by 1.0-1.3 J/mol*K for S(T) and 3.1-5.4 J/mol*K for Cp(T). Please also see Chao J., 1978.; GT |
9.661 | 100. | ||
10.22 | 150. | ||
11.55 | 200. | ||
14.19 | 273.15 | ||
15.16 ± 0.026 | 298.15 | ||
15.23 | 300. | ||
19.04 | 400. | ||
22.45 | 500. | ||
25.378 | 600. | ||
27.875 | 700. | ||
29.995 | 800. | ||
31.785 | 900. | ||
33.284 | 1000. | ||
34.527 | 1100. | ||
35.554 | 1200. | ||
36.401 | 1300. | ||
37.098 | 1400. | ||
37.674 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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 | -115.56 ± 0.086 | kcal/mol | Ccb | Steele, Chirico, et al., 1997 | ALS |
ΔfH°liquid | -115.80 ± 0.05 | kcal/mol | Ccb | Lebedeva, 1964 | ALS |
ΔfH°liquid | -115.7 ± 0.1 | kcal/mol | Ccb | Evans and Skinner, 1959 | ALS |
ΔfH°liquid | -116.4 | kcal/mol | Cm | Carson and Skinner, 1949 | Unpublished result by Rossini; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -209.17 ± 0.081 | kcal/mol | Ccb | Steele, Chirico, et al., 1997 | Corresponding ΔfHºliquid = -115.56 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -208.94 ± 0.05 | kcal/mol | Ccb | Lebedeva, 1964 | Corresponding ΔfHºliquid = -115.79 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -209.0 ± 0.1 | kcal/mol | Ccb | Evans and Skinner, 1959 | Corresponding ΔfHºliquid = -115.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -208.5 | kcal/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -116.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 37.76 | cal/mol*K | N/A | Martin and Andon, 1982 | DH |
S°liquid | 46.30 | cal/mol*K | N/A | Parks and Kelley, 1925 | Extrapolation below 90 K. 76.82 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.42 | 298.15 | Martin and Andon, 1982 | T = 13 to 450 K. Data also given by equation.; DH |
33.39 | 332. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 22 to 96°C.; DH |
28.80 | 298. | Radulescu and Jula, 1934 | DH |
28.99 | 297.1 | Neumann, 1932 | T = 23.9 to 80.5°C. Value is unsmoothed experimental datum.; DH |
38.19 | 298.1 | Parks, Kelley, et al., 1929 | Extrapolation below 90 K, 42.68 J/mol*K. Revision of previous data.; DH |
29.49 | 294.7 | Parks and Kelley, 1925 | T = 87 to 295 K. Value is unsmoothed experimental datum.; DH |
32.7 | 287. to 335. | Pickering, 1895 | T = 260 to 335 K.; DH |
29.52 | 298. | von Reis, 1881 | T = 292 to 358 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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 | 391.2 ± 0.6 | K | AVG | N/A | Average of 80 out of 90 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 289.6 ± 0.5 | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 289.8 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 289.69 | K | N/A | Martin and Andon, 1982, 2 | Uncertainty assigned by TRC = 0.04 K; TRC |
Ttriple | 289.8 | K | N/A | Parks and Kelley, 1925, 2 | Uncertainty assigned by TRC = 0.15 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 593. ± 3. | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 57.05 | atm | N/A | Andereya and Chase, 1990 | Uncertainty assigned by TRC = 0.20 atm; TRC |
Pc | 57.5279 | atm | N/A | D'Souza and Teja, 1987 | Uncertainty assigned by TRC = 0.89 atm; Ambrose's procedure; TRC |
Pc | 57.10 | atm | N/A | Ambrose, Ellender, et al., 1977 | Uncertainty assigned by TRC = 0.08 atm; TRC |
Pc | 57.11 | atm | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.99995 atm; TRC |
Pc | 57.110 | atm | N/A | Young, 1891 | Uncertainty assigned by TRC = 0.2631 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 5.84 | mol/l | N/A | Vandana and Teja, 1995 | Uncertainty assigned by TRC = 0.02 mol/l; TRC |
ρc | 5.838 | mol/l | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.02 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 12.0 | kcal/mol | CGC | Verevkin, 2000 | Based on data from 303. to 378. K.; AC |
ΔvapH° | 12.3 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 12.3 ± 0.36 | kcal/mol | C | Konicek and Wadso, 1970 | ALS |
ΔvapH° | 12.3 ± 0.38 | kcal/mol | C | Konicek, Wadsö, et al., 1970 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.66 | 391.1 | N/A | Majer and Svoboda, 1985 | |
9.35 | 360. | EB | Muñoz and Krähenbühl, 2001 | Based on data from 345. to 383. K.; AC |
9.78 | 335. | N/A | Vercher, Vázquez, et al., 2001 | Based on data from 320. to 395. K.; AC |
9.06 | 406. | A | Stephenson and Malanowski, 1987 | Based on data from 391. to 550. K.; AC |
10.0 | 305. | A | Stephenson and Malanowski, 1987 | Based on data from 290. to 396. K.; AC |
9.25 | 406. | A | Stephenson and Malanowski, 1987 | Based on data from 391. to 447. K.; AC |
9.11 | 452. | A | Stephenson and Malanowski, 1987 | Based on data from 437. to 535. K.; AC |
9.27 | 540. | A | Stephenson and Malanowski, 1987 | Based on data from 525. to 593. K.; AC |
9.94 | 304. | A | Stephenson and Malanowski, 1987 | Based on data from 289. to 392. K. See also Dykyj, 1970.; AC |
10.3 | 308. | N/A | Tamir, Dragoescu, et al., 1983 | AC |
9.63 | 340. | N/A | McDonald, Shrader, et al., 1959 | Based on data from 325. to 391. K.; AC |
9.94 | 318. | MM | Potter and Ritter, 1954 | Based on data from 303. to 399. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 298. to 392. |
---|---|
A (kcal/mol) | 5.459 |
α | 0.0184 |
β | -0.0454 |
Tc (K) | 592.7 |
Reference | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
290.26 to 391.01 | 4.67635 | 1642.54 | -39.764 | McDonald, Shrader, et al., 1959 |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
16.1 ± 0.2 | 223. | TE,ME | Calis-Van Ginkel, Calis, et al., 1978 | Based on data from 213. to 230. K.; AC |
17. ± 0.2 | 213. | TE,ME | Calis-Van Ginkel, Calis, et al., 1978 | Based on data from 213. to 230. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.801 | 298.7 | Domalski and Hearing, 1996 | See also Martin and Andon, 1982.; AC |
2.8031 | 289.9 | Parks and Kelley, 1925 | DH |
2.588 | 289.8 | Louguinine and Dupont, 1911 | AC |
2.753 | 283.7 | Meyer, 1910 | AC |
2.6592 | 290.06 | Pickering, 1895 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.673 | 289.9 | Parks and Kelley, 1925 | DH |
9.168 | 290.06 | Pickering, 1895 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.8011 | 298.69 | crystaline, I | liquid | Martin and Andon, 1982 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
9.68 | 298.69 | crystaline, I | liquid | Martin and Andon, 1982 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
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: F- + C2H4O2 = (F- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.1 ± 2.0 | kcal/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° | 25.6 | cal/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° | 36.5 ± 2.0 | kcal/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: C2H5O+ + C2H4O2 = (C2H5O+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
ΔrH° | 29.5 | kcal/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° | 28.3 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
ΔrS° | 27.9 | cal/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° | 21.2 | kcal/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: Cl- + C2H4O2 = (Cl- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.40 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
ΔrH° | 21.6 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 23.9 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 24.0 | cal/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° | 19.3 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18.60 ± 0.30 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 15.8 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B |
ΔrG° | 16.7 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: C2H3O2- + H+ = C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 348.2 ± 1.4 | kcal/mol | CIDC | Angel and Ervin, 2006 | gas phase; B |
ΔrH° | 348.1 ± 2.2 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase; B |
ΔrH° | 348.6 ± 2.1 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 348.7 ± 2.2 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 343.20 ± 0.70 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 341.1 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase; B |
ΔrG° | 341.5 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 341.7 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: C2H7O+ + C2H4O2 = (C2H7O+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 | kcal/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° | 28.4 | cal/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° | 20.8 | kcal/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+ + C2H4O2 = (CH6N+ • C2H4O2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.0 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
ΔrH° | 21.4 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.3 | cal/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
ΔrS° | 24. | cal/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.3 | 459. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: (C2H5O+ • 3C2H4O2) + C2H4O2 = (C2H5O+ • 4C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12. | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.2 | 245. | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
By formula: (C2H3O2- • 2C2H4O2 • H2O) + C2H4O2 = (C2H3O2- • 3C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.50 ± 0.60 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 16.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.73 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 6.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: (C2H3O2- • C2H4O2 • H2O) + C2H4O2 = (C2H3O2- • 2C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.69 ± 0.50 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 16.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.81 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 6.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: C2H3ClO + H2O = C2H4O2 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -22.58 | kcal/mol | Cm | Devore and O'Neal, 1969 | liquid phase; Heat of hydrolysis; ALS |
ΔrH° | -22.06 | kcal/mol | Cm | Pritchard and Skinner, 1950 | liquid phase; Heat of hydrolysis at 298 K, see Carson and Skinner, 1949; ALS |
ΔrH° | -22.09 | kcal/mol | Cm | Carson and Skinner, 1949 | liquid phase; ALS |
By formula: C4H6O3 + H2O = 2C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -13.53 ± 0.96 | kcal/mol | Cm | Becker and Maelicke, 1967 | liquid phase; ALS |
ΔrH° | -14.00 ± 0.09 | kcal/mol | Cm | Wadso, 1962 | liquid phase; ALS |
ΔrH° | -14.0 ± 0.1 | kcal/mol | Cm | Conn, Kistiakowsky, et al., 1942 | liquid phase; Heat of hydrolysis at 303 K; ALS |
By formula: I- + C2H4O2 = (I- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.9 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.3 | cal/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.5 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
C2H3O2- + =
By formula: C2H3O2- + H+ = C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.0 ± 3.1 | kcal/mol | G+TS | Grabowski and Cheng, 1989 | gas phase; B |
ΔrH° | 367.8 ± 4.6 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 361.2 ± 3.0 | kcal/mol | IMRB | Grabowski and Cheng, 1989 | gas phase; B |
By formula: C6H5NO2- + C2H4O2 = (C6H5NO2- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.60 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.8 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 14.60 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: C6H5O- + C2H4O2 = (C6H5O- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.4 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; calculated from CH3COO-.C6H5OH; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.0 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; calculated from CH3COO-.C6H5OH; M |
By formula: (C2H5O+ • 2C2H4O2) + C2H4O2 = (C2H5O+ • 3C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
By formula: (C2H5O+ • C2H4O2) + C2H4O2 = (C2H5O+ • 2C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.5 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
By formula: C6H12NO3+ + C2H4O2 = (C6H12NO3+ • C2H4O2)
Bond type: Hydrogen bonds with polydentate bonding in positive ions
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.1 | kcal/mol | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.2 | cal/mol*K | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
By formula: C4H7NO2 + H2O = C2H5NO + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -4.33 ± 0.05 | kcal/mol | Cm | Hill and Wadso, 1968 | solid phase; Heat of hydrolysis; ALS |
ΔrH° | -4.33 ± 0.05 | kcal/mol | Cm | Wadso, 1965 | solid phase; Heat of hydrolysis; ALS |
By formula: C4H10NO+ + C2H4O2 = (C4H10NO+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.4 | kcal/mol | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
By formula: C2H3IO + H2O = HI + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -22.46 | kcal/mol | Cm | Devore and O'Neal, 1969 | liquid phase; Heat of hydrolysis; ALS |
ΔrH° | -21.59 | kcal/mol | Cm | Carson and Skinner, 1949 | liquid phase; Heat of hydrolysis; ALS |
By formula: (C2H3O2- • H2O) + C2H4O2 = (C2H3O2- • C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.4 ± 1.6 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: C4H6O3 + C4H11N = C6H13NO + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27.06 ± 0.11 | kcal/mol | Cm | Wadso, 1962 | liquid phase; ALS |
ΔrH° | -39.13 ± 0.06 | kcal/mol | Cm | Wadso, 1958 | liquid phase; Heat of aminolysis; ALS |
By formula: C2H3BrO + H2O = HBr + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -23.31 | kcal/mol | Cm | Devore and O'Neal, 1969 | liquid phase; Heat of hydrolysis; ALS |
ΔrH° | -23.06 | kcal/mol | Cm | Carson and Skinner, 1949 | liquid phase; ALS |
+
= C8H9O2S-
By formula: C6H5S- + C2H4O2 = C8H9O2S-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.30 ± 0.10 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12.50 ± 0.40 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
By formula: (C2H3O2- • 2C2H4O2) + C2H4O2 = (C2H3O2- • 3C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.2 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33.2 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: (C2H3O2- • C2H4O2) + C2H4O2 = (C2H3O2- • 2C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.6 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.6 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: C6H5S- + C2H4O2 = (C6H5S- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.3 | kcal/mol | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.2 | cal/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
By formula: Li+ + C2H4O2 = (Li+ • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.5 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M |
By formula: C2H3O2- + C2H4O2 = (C2H3O2- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: C8H14O4 + 2H2O = C4H10O2 + 2C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -5.33 ± 0.50 | kcal/mol | Cm | Shlechter, Othmer, et al., 1945 | liquid phase; Heat of formation derived by Cox and Pilcher, 1970; ALS |
By formula: C5H6N2O + H2O = C3H4N2 + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -4.83 ± 0.05 | kcal/mol | Cm | Wadso, 1960 | liquid phase; solvent: Aqueous; Heat of hydrolysis; ALS |
By formula: C4H10O2 + 2C2H4O2 = C8H14O4 + 2H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 5.330 | kcal/mol | Eqk | Shlechter, Othmer, et al., 1945 | liquid phase; Heat of esterification at 338-453 K; ALS |
By formula: C6H12O3 + C2H4O2 = C8H14O4 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.441 | kcal/mol | Eqk | Shlechter, Othmer, et al., 1945 | liquid phase; Heat of esterification at 338-453 K; ALS |
By formula: C6H9NO3 + 2H2O = C2H5NO + 2C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -24.74 ± 0.02 | kcal/mol | Cm | Hill and Wadso, 1968 | liquid phase; Heat of hydrolysis; ALS |
By formula: 2H2O + C4H8O2 = C2H4O2 + 2CH4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -17.79 ± 0.86 | kcal/mol | Cm | Guthrie and Liu, 1995 | liquid phase; Heat of hydrolysis; ALS |
By formula: C10H14 + C2H4O2 = C12H18O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -43.49 ± 0.08 | kcal/mol | Cac | Wiberg, Connon, et al., 1979 | liquid phase; solvent: Acetic acid; ALS |
By formula: C2H4OS + H2O = C2H4O2 + H2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -0.64 ± 0.07 | kcal/mol | Cm | Sunner and Wadso, 1957 | liquid phase; Heat of hydrolysis; ALS |
By formula: C2H5NO + H2O = C2H4O2 + H3N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.2 ± 0.33 | kcal/mol | Cm | Hill and Wadso, 1968 | solid phase; Heat of hydrolysis; ALS |
By formula: C6H13NO + C2H4O2 = C8H15NO2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.68 ± 0.12 | kcal/mol | Cm | Wadso, 1965 | liquid phase; Heat of hydrolysis; ALS |
By formula: C5H10OS + H2O = C3H8S + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -0.93 ± 0.06 | kcal/mol | Cm | Wadso, 1957 | liquid phase; Heat of hydrolysis; ALS |
+
= C10H11NO2 +
By formula: C8H9NO + C2H4O2 = C10H11NO2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.88 ± 0.07 | kcal/mol | Cm | Wadso, 1965 | solid phase; Heat of hydrolysis; ALS |
By formula: C9H10O2 + H2O = C7H8O + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -4.39 ± 0.14 | kcal/mol | Cm | Sunner, 1957 | liquid phase; Heat of hydrolysis; ALS |
By formula: H2O + C6H12OS = C4H10S + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -1.09 ± 0.06 | kcal/mol | Cm | Wadso, 1957 | liquid phase; Heat of hydrolysis; ALS |
By formula: C3H4N4O + H2O = CH2N4 + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -10.31 ± 0.09 | kcal/mol | Cm | Wadso, 1960 | solid phase; Heat of hydrolysis; ALS |
By formula: C9H8O3S + H2O = C7H6O2S + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.75 ± 0.09 | kcal/mol | Cm | Nelander, 1964 | solid phase; Heat of hydrolysis; ALS |
By formula: C8H9NO + H2O = C6H7N + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -10.05 ± 0.06 | kcal/mol | Cm | Wadso, 1965 | solid phase; Heat of hydrolysis; ALS |
By formula: C2H4O2 + C3H6O = C5H8O2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.39 ± 0.06 | kcal/mol | Cm | Sunner, 1957 | liquid phase; Heat of hydrolysis; ALS |
By formula: C4H8OS + H2O = C2H4O2 + C2H6S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -0.95 ± 0.06 | kcal/mol | Cm | Wadso, 1957 | liquid phase; Heat of hydrolysis; ALS |
By formula: H2O + C5H10OS = C2H4O2 + C3H8S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -1.39 ± 0.07 | kcal/mol | Cm | Wadso, 1957 | liquid phase; Heat of hydrolysis; ALS |
Henry's Law data
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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/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(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
4100. | 6300. | M | N/A | |
5200. | C | N/A | ||
5400. | 6300. | Q | N/A | |
5200. | C | N/A | ||
8600. | C | N/A | ||
5500. | M | N/A | ||
820. | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
9300. | M | N/A | The value given here was measured at a liquid phase volume mixing ratio of 1 ppmv. missing citation found that the Henry's law constant changes at higher concentrations. | |
8800. | 6400. | T | N/A | |
6400. | T | N/A | ||
8800. | T | N/A | ||
10000. | X | N/A | Value given here as quoted by missing citation. | |
970. | 4900. | X | N/A | |
3300. | Q | N/A | ||
3400. | c | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
View reactions leading to C2H4O2+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.65 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 187.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 179.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.63 | PI | Traeger, McLouglin, et al., 1982 | LBLHLM |
10.66 | EI | Holmes, Fingas, et al., 1981 | LLK |
10.66 ± 0.05 | EI | Holmes and Lossing, 1980 | LLK |
10.66 | EI | Holmes and Lossing, 1980, 2 | LLK |
10.66 ± 0.05 | PI | Akopyan and Villem, 1976 | LLK |
10.664 ± 0.003 | PI | Watanabe, Yokoyama, et al., 1974 | LLK |
10.644 ± 0.002 | PI | Knowles and Nicholson, 1974 | LLK |
10.65 | PE | Watanabe, Yokoyama, et al., 1973 | LLK |
10.69 ± 0.03 | PE | Thomas, 1972 | LLK |
10.70 | PE | Sweigart and Turner, 1972 | LLK |
10.37 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.38 ± 0.03 | PI | Vilesov, 1960 | RDSH |
10.35 ± 0.03 | PI | Watanabe, 1957 | RDSH |
10.9 | PE | Von Niessen, Bieri, et al., 1980 | Vertical value; LLK |
10.84 | PE | Carnovale, Gan, et al., 1980 | Vertical value; LLK |
10.63 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
11.5 | PE | Rao, 1975 | Vertical value; LLK |
10.87 | PE | Kimura, Katsumata, et al., 1975 | Vertical value; LLK |
10.8 | PE | Green and Hayes, 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 22.0 ± 0.5 | H2+HCOOH | EI | Stepanov, Perov, et al., 1988 | LL |
CHO2+ | 12.27 ± 0.05 | CH3 | EI | Haney and Franklin, 1969 | RDSH |
CHO2+ | 12.9 ± 0.1 | CH3 | EI | Shigorin, Filyugina, et al., 1966 | RDSH |
CH3+ | 14.0 ± 0.15 | ? | EI | Haney and Franklin, 1969 | RDSH |
CH3O+ | 12.05 ± 0.10 | CHO | EI | Selim and Helal, 1981 | LLK |
CO+ | 15.3 ± 0.1 | CH3OH | EI | Shigorin, Filyugina, et al., 1966 | RDSH |
C2H3O+ | 11.54 | OH | PI | Traeger, McLouglin, et al., 1982 | LBLHLM |
C2H3O+ | 11.75 | OH | EI | Haney and Franklin, 1969 | RDSH |
C2H3O+ | 11.4 ± 0.15 | OH | EI | Shigorin, Filyugina, et al., 1966 | RDSH |
OH+ | 15.1 | ? | EI | Majer, Patrick, et al., 1961 | RDSH |
De-protonation reactions
By formula: C2H3O2- + H+ = C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 348.2 ± 1.4 | kcal/mol | CIDC | Angel and Ervin, 2006 | gas phase; B |
ΔrH° | 348.1 ± 2.2 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase; B |
ΔrH° | 348.6 ± 2.1 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 348.7 ± 2.2 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 343.20 ± 0.70 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 341.1 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase; B |
ΔrG° | 341.5 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 341.7 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
C2H3O2- + =
By formula: C2H3O2- + H+ = C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.0 ± 3.1 | kcal/mol | G+TS | Grabowski and Cheng, 1989 | gas phase; B |
ΔrH° | 367.8 ± 4.6 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 361.2 ± 3.0 | kcal/mol | IMRB | Grabowski and Cheng, 1989 | gas phase; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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:
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
By formula: CH6N+ + C2H4O2 = (CH6N+ • C2H4O2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.0 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
ΔrH° | 21.4 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.3 | cal/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
ΔrS° | 24. | cal/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.3 | 459. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: CO3- + C2H4O2 = C3H4O5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 11.30 ± 0.20 | kcal/mol | IMRE | Viidanoja, Reiner, et al., 1998 | gas phase; B |
By formula: C2H3O2- + C2H4O2 = (C2H3O2- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: (C2H3O2- • C2H4O2) + C2H4O2 = (C2H3O2- • 2C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.6 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.6 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: (C2H3O2- • 2C2H4O2) + C2H4O2 = (C2H3O2- • 3C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.2 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33.2 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
By formula: (C2H3O2- • C2H4O2 • H2O) + C2H4O2 = (C2H3O2- • 2C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.69 ± 0.50 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 16.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.81 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 6.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: (C2H3O2- • 2C2H4O2 • H2O) + C2H4O2 = (C2H3O2- • 3C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.50 ± 0.60 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 16.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.73 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 6.2 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: (C2H3O2- • H2O) + C2H4O2 = (C2H3O2- • C2H4O2 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 ± 1.0 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.4 ± 1.6 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: C2H4NO5- + H2O + C2H4O2 = C2H6NO6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 4.60 ± 0.20 | kcal/mol | IMRE | Viidanoja, Reiner, et al., 2000 | gas phase; B |
By formula: C2H5O+ + C2H4O2 = (C2H5O+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
ΔrH° | 29.5 | kcal/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° | 28.3 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
ΔrS° | 27.9 | cal/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° | 21.2 | kcal/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: (C2H5O+ • C2H4O2) + C2H4O2 = (C2H5O+ • 2C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.5 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
By formula: (C2H5O+ • 2C2H4O2) + C2H4O2 = (C2H5O+ • 3C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; M |
By formula: (C2H5O+ • 3C2H4O2) + C2H4O2 = (C2H5O+ • 4C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12. | kcal/mol | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.2 | 245. | PHPMS | Meot-Ner (Mautner), 1992 | gas phase; Entropy change calculated or estimated; M |
By formula: C2H7O+ + C2H4O2 = (C2H7O+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.3 | kcal/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° | 28.4 | cal/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° | 20.8 | kcal/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: C3H4O5- + H2O + C2H4O2 = C3H6O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 4.60 ± 0.20 | kcal/mol | IMRE | Viidanoja, Reiner, et al., 2000 | gas phase; B |
By formula: C4H10NO+ + C2H4O2 = (C4H10NO+ • C2H4O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.4 | kcal/mol | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
By formula: C6H5NO2- + C2H4O2 = (C6H5NO2- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.60 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.8 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 14.60 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: C6H5O- + C2H4O2 = (C6H5O- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.4 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; calculated from CH3COO-.C6H5OH; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.0 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; calculated from CH3COO-.C6H5OH; M |
By formula: C6H5S- + C2H4O2 = (C6H5S- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.3 | kcal/mol | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.2 | cal/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
+
= C8H9O2S-
By formula: C6H5S- + C2H4O2 = C8H9O2S-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.30 ± 0.10 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12.50 ± 0.40 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
By formula: C6H12NO3+ + C2H4O2 = (C6H12NO3+ • C2H4O2)
Bond type: Hydrogen bonds with polydentate bonding in positive ions
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.1 | kcal/mol | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.2 | cal/mol*K | PHPMS | Meot-Ner, 1984, 2 | gas phase; M |
By formula: Cl- + C2H4O2 = (Cl- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.40 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
ΔrH° | 21.6 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 23.9 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 24.0 | cal/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° | 19.3 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18.60 ± 0.30 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 15.8 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B |
ΔrG° | 16.7 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: F- + C2H4O2 = (F- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.1 ± 2.0 | kcal/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° | 25.6 | cal/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° | 36.5 ± 2.0 | kcal/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- + C2H4O2 = (I- • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.9 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.3 | cal/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.5 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
By formula: Li+ + C2H4O2 = (Li+ • C2H4O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.5 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M |
+
= C2H4NO4-
By formula: NO2- + C2H4O2 = C2H4NO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 12.20 ± 0.20 | kcal/mol | IMRE | Viidanoja, Reiner, et al., 1998 | gas phase; B |
+
= C2H4NO5-
By formula: NO3- + C2H4O2 = C2H4NO5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 11.80 ± 0.20 | kcal/mol | IMRE | Viidanoja, Reiner, et al., 1998 | gas phase; B |
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, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (15 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-650, 10% IN CCl4 FOR 650-250 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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 | Japan AIST/NIMC Database- Spectrum MS-NW- 80 |
NIST MS number | 227635 |
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, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Source | Briegleb and Strohmeier, 1946 |
---|---|
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. 2843 |
Instrument | n.i.g. |
Sample temp. (C) | 210 |
Sample pressure | 309 mm Hg |
Melting point | 16.6 |
Boiling point | 117.9 |
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, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a' | 1 | OH str | 3583 | B | 3583 M | gas | ||||
a' | 2 | CH3 d-str | 3051 | B | 3051 VW | gas | ||||
a' | 3 | CH3 s-str | 2944 | B | 2944 VW | gas | ||||
a' | 4 | C=O str | 1788 | B | 1788 VS | gas | ||||
a' | 5 | CH3 d-deform | 1430 | C | 1430 sh | gas | SF(ν14) | |||
a' | 6 | CH3 s-deform | 1382 | B | 1382 M | gas | ||||
a' | 7 | OH bend | 1264 | B | 1264 M | gas | ||||
a' | 8 | C-O str | 1182 | B | 1182 S | gas | ||||
a' | 9 | CH3 rock | 989 | B | 989 M | gas | ||||
a' | 10 | CC str | 847 | B | 847 W | gas | ||||
a' | 11 | OCO deform | 657 | B | 657 S | gas | ||||
a' | 12 | CCO deform | 581 | B | 581 M | gas | ||||
a | 13 | CH3 d-str | 2996 | B | 2996 VW | gas | ||||
a | 14 | CH3 d-deform | 1430 | C | 1430 sh | gas | SF(ν5) | |||
a | 15 | CH3 rock | 1048 | B | 1048 W | gas | ||||
a | 16 | C=O op-bend | 642 | B | 642 S | gas | ||||
a | 17 | C-O torsion | 534 | B | 534 M | gas | ||||
a | 18 | CH3 torsion | 93 | E | CF | |||||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
sh | Shoulder |
CF | Calculated frequency |
SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
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, 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, 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, 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 Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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