Acetone
- Formula: C3H6O
- Molecular weight: 58.0791
- IUPAC Standard InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
- CAS Registry Number: 67-64-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: 2-Propanone; β-Ketopropane; Dimethyl ketone; Dimethylformaldehyde; Methyl ketone; Propanone; Pyroacetic ether; (CH3)2CO; Dimethylketal; Ketone propane; Ketone, dimethyl-; Chevron acetone; Rcra waste number U002; UN 1090; Sasetone; Propan-2-one; NSC 135802
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Gas phase thermochemistry data
Go To: Top, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -52.23 ± 0.14 | kcal/mol | Cm | Wiberg, Crocker, et al., 1991 | ALS |
ΔfH°gas | -51.90 ± 0.12 | kcal/mol | Cm | Chao and Zwolinski, 1976 | ALS |
ΔfH°gas | -51.99 ± 0.16 | kcal/mol | Eqk | Buckley and Herington, 1965 | ALS |
ΔfH°gas | -51.72 | kcal/mol | Cm | Pennington and Kobe, 1957 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -435.32 ± 0.20 | kcal/mol | Ccb | Miles and Hunt, 1941 | Corresponding ΔfHºgas = -51.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.36 | 100. | Chao J., 1986 | p=1 bar. Recommended values agree with results of statistical calculations [ Pennington R.E., 1957, Chao J., 1976] within 0.5-2.8 J/mol*K.; GT |
13.43 | 150. | ||
14.63 | 200. | ||
16.99 | 273.15 | ||
17.93 ± 0.026 | 298.15 | ||
18.00 | 300. | ||
22.00 | 400. | ||
25.832 | 500. | ||
29.207 | 600. | ||
32.130 | 700. | ||
34.656 | 800. | ||
36.843 | 900. | ||
38.740 | 1000. | ||
40.382 | 1100. | ||
41.807 | 1200. | ||
43.043 | 1300. | ||
44.116 | 1400. | ||
45.050 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
19.26 ± 0.19 | 332.6 | Chao J., 1976 | Experimental data [ Vilcu R., 1975] differ substantially from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]). Please also see Bennewitz K., 1938, Collins B.T., 1949, Pennington R.E., 1957.; GT |
19.35 ± 0.19 | 334. | ||
19.48 ± 0.038 | 338.2 | ||
19.92 ± 0.20 | 347.8 | ||
19.93 ± 0.20 | 348. | ||
20.80 ± 0.21 | 363. | ||
20.84 ± 0.041 | 371.2 | ||
20.92 ± 0.21 | 372.3 | ||
21.33 ± 0.21 | 378. | ||
21.95 ± 0.22 | 393. | ||
22.21 ± 0.045 | 405.2 | ||
22.51 ± 0.22 | 408. | ||
22.30 | 410. | ||
23.13 ± 0.46 | 422.6 | ||
23.76 ± 0.48 | 428. | ||
24.02 ± 0.48 | 438. | ||
23.58 ± 0.048 | 439.2 |
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 | -59.60 ± 0.15 | kcal/mol | Cm | Wiberg, Crocker, et al., 1991 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -423.4 | kcal/mol | Ccb | Guinchant, 1918 | Corresponding ΔfHºliquid = -63.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -431.21 | kcal/mol | Ccb | Emery and Benedict, 1911 | Corresponding ΔfHºliquid = -55.88 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 47.90 | cal/mol*K | N/A | Kelley, 1929 | DH |
S°liquid | 47.80 | cal/mol*K | N/A | Parks, Kelley, et al., 1929 | Extrapolation below 90 K, 54.0 J/mol*K. Revision of previous data.; DH |
S°liquid | 52.70 | cal/mol*K | N/A | Parks and Kelley, 1928 | Extrapolation below 70 K, 60.04 J/mol*K.; DH |
S°liquid | 52.01 | cal/mol*K | N/A | Parks and Kelley, 1925 | Extrapolation below 90 K, 71.63 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.983 | 298.15 | Malhotra and Woolf, 1991 | T = 278 to 323 K. Cp(liq) = 1.337 + 2.7752x10-3(T/K) kJ/kg*K (278.15 to 323.15 K).; DH |
29.589 | 298.15 | Costas, Yao, et al., 1989 | DH |
30.26 | 298.15 | Petrov, Peshekhodov, et al., 1989 | T = 258.15, 278.15, 298.15, 318.15 K.; DH |
30.26 | 298.15 | Al'per, Peshekhodov, et al., 1986 | DH |
29.59 | 298.15 | Costas and Patterson, 1985 | T = 283.15, 298.15, 313.15 K.; DH |
29.59 | 298.15 | Costas and Patterson, 1985, 2 | DH |
30.09 | 298.15 | Saluja, Peacock, et al., 1979 | DH |
31.00 | 298. | Deshpande and Bhatagadde, 1971 | T = 298 to 318 K.; DH |
30.19 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 333 K.; DH |
30.010 | 298.2 | Low and Moelwyn-Hughes, 1962 | T = 253 to 308 K.; DH |
30.650 | 298. | Staveley, Tupman, et al., 1955 | T = 288 to 323 K.; DH |
30.69 | 302.4 | Phillip, 1939 | DH |
29.80 | 298. | Trew and Watkins, 1933 | DH |
29.80 | 298. | Trew, 1932 | DH |
29.799 | 296.99 | Kelley, 1929 | T = 16 to 298 K. Value is unsmoothed experimental datum.; DH |
29.71 | 260. | Mitsukuri and Hara, 1929 | T = 200 to 260 K.; DH |
29.59 | 298.4 | Parks and Kelley, 1928 | T = 70 to 289 K. Value is unsmoothed experimental datum.; DH |
29.80 | 289.4 | Parks and Kelley, 1925 | T = 70 to 290 K. Value is unsmoothed experimental datum.; DH |
30.09 | 293.2 | Williams and Daniels, 1925 | T = 20 to 40°C.; DH |
28.99 | 283. | Bramley, 1916 | Mean value, 0 to 20°C.; DH |
32.00 | 298. | von Reis, 1881 | T = 289 to 352 K.; DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
23. | 173. | Maass and Walbauer, 1925 | T = 93 to 173 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
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 329.3 ± 0.3 | K | AVG | N/A | Average of 117 out of 129 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 178.7 ± 0.9 | K | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 178.5 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.3 K; TRC |
Ttriple | 176.6 | K | N/A | Kelley, 1929, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; deduced from appearance of a small maximum in heat capacity; TRC |
Ttriple | 177.6 | K | N/A | Parks and Kelley, 1928, 2 | Uncertainty assigned by TRC = 0.3 K; TRC |
Ttriple | 177.6 | K | N/A | Parks and Kelley, 1925, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 508. ± 2. | K | AVG | N/A | Average of 19 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 48. ± 4. | atm | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.63 | mol/l | N/A | Campbell and Chatterjee, 1969 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
ρc | 4.03 | mol/l | N/A | Campbell and Chatterjee, 1968 | Uncertainty assigned by TRC = 0.026 mol/l; TRC |
ρc | 4.79 | mol/l | N/A | Kobe, Crawford, et al., 1955 | Uncertainty assigned by TRC = 0.17 mol/l; TRC |
ρc | 4.70 | mol/l | N/A | Rosenbaum, 1951 | Uncertainty assigned by TRC = 0.02 mol/l; TRC |
ρc | 4.34 | mol/l | N/A | Herz and Neukirch, 1923 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 7.474 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 7.48 | kcal/mol | N/A | Ambrose, Ellender, et al., 1975 | AC |
ΔvapH° | 7.09 ± 0.001 | kcal/mol | V | Mathews, 1926 | ALS |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
329.3 | 0.026 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
6.96 | 329.3 | N/A | Majer and Svoboda, 1985 | |
7.67 | 308. | N/A | Soni, Ramjugernath, et al., 2008 | Based on data from 298. to 318. K.; AC |
7.15 | 344. | A | Stephenson and Malanowski, 1987 | Based on data from 329. to 488. K.; AC |
7.86 | 228. | A | Stephenson and Malanowski, 1987 | Based on data from 178. to 243. K.; AC |
8.08 | 254. | A | Stephenson and Malanowski, 1987 | Based on data from 203. to 269. K.; AC |
7.31 | 338. | A | Stephenson and Malanowski, 1987 | Based on data from 323. to 379. K.; AC |
7.05 | 389. | A | Stephenson and Malanowski, 1987 | Based on data from 374. to 464. K.; AC |
7.10 | 472. | A | Stephenson and Malanowski, 1987 | Based on data from 457. to 508. K.; AC |
7.84 | 274. | A | Stephenson and Malanowski, 1987 | Based on data from 259. to 351. K. See also Ambrose, Sprake, et al., 1974 and Ambrose, Ellender, et al., 1975.; AC |
7.82 | 276. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 261. to 328. K. See also Boublík and Aim, 1972.; AC |
7.62 | 300. | EB | Baliah and Gnanasekaran, 1986 | Based on data from 285. to 329. K.; AC |
6.24 | 373. | C | Dmitriev, Kachurina, et al., 1986 | AC |
5.19 | 423. | C | Dmitriev, Kachurina, et al., 1986 | AC |
3.66 | 473. | C | Dmitriev, Kachurina, et al., 1986 | AC |
2.2 | 498. | C | Dmitriev, Kachurina, et al., 1986 | AC |
7.60 | 319. | N/A | Castellari, Francesconi, et al., 1984 | Based on data from 305. to 333. K.; AC |
7.79 | 285. | N/A | Sokolov, Zhilina, et al., 1963 | Based on data from 278. to 293. K.; AC |
7.43 | 319. | N/A | Brown and Smith, 1957 | Based on data from 310. to 329. K.; AC |
6.952 | 338. | C | Pennington and Kobe, 1957 | ALS |
8.4 | 253. | MG | Felsing and Durban, 1926 | Based on data from 204. to 339. K.; AC |
7.67 | 293. | MG | Felsing and Durban, 1926 | Based on data from 204. to 339. K.; AC |
7.34 | 313. | MG | Felsing and Durban, 1926 | Based on data from 204. to 339. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
300. to 345. | 11.22 | 0.2826 | 508.2 | 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 | Comment |
---|---|---|---|---|---|
259.16 to 507.60 | 4.41877 | 1312.253 | -32.445 | Ambrose, Sprake, et al., 1974 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.366 | 176.62 | Kelley, 1929 | DH |
1.37 | 176.6 | Domalski and Hearing, 1996 | AC |
1.360 | 177.6 | Parks and Kelley, 1928 | DH |
1.140 | 178.5 | Maass and Walbauer, 1925 | DH |
1.360 | 177.6 | Parks and Kelley, 1925 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.734 | 176.62 | Kelley, 1929 | DH |
7.65 | 177.6 | Parks and Kelley, 1928 | DH |
6.38 | 178.5 | Maass and Walbauer, 1925 | DH |
7.655 | 177.6 | Parks and Kelley, 1925 | 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
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Reactions 1 to 50
By formula: Cl- + C3H6O = (Cl- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14. ± 2. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.2 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
ΔrS° | 17.1 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
ΔrS° | 19.7 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.08 ± 0.20 | kcal/mol | TDAs | Bofdanov and McMahon, 2002 | gas phase; B |
ΔrG° | 7.30 | kcal/mol | TDAs | Hiraoka, Morise, et al., 1986 | gas phase; B |
ΔrG° | 8.80 ± 0.30 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 8.2 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984, 2 | gas phase; B,M |
ΔrG° | 7.9 ± 2.0 | kcal/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B |
By formula: C3H7O+ + C3H6O = (C3H7O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.7 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrH° | 30.0 | kcal/mol | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrH° | 29.6 | kcal/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 31.5 | 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 |
ΔrH° | 30.1 | kcal/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrS° | 30.6 | cal/mol*K | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrS° | 29.3 | cal/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 30.9 | 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 |
ΔrS° | 30.4 | cal/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22.3 | 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 |
By formula: C3H7O2+ + C3H6O = (C3H7O2+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.0 | 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° | 29.0 | 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° | 21.4 | 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: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.0 | 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° | 30.6 | 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° | 21.9 | 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: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.4 | 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° | 29.1 | 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° | 20.7 | 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: C5H11O+ + C3H6O = (C5H11O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.5 | 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° | 29.0 | 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° | 19.9 | 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 |
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.8 ± 2.1 | kcal/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
ΔrH° | 369.0 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 369.6 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 367.6 ± 1.8 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 361.9 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 362.4 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: C3H9Si+ + C3H6O = (C3H9Si+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.0 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.4 | cal/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
31.2 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
By formula: Na+ + C3H6O = (Na+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.2 ± 1.0 | kcal/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 30.8 ± 0.5 | kcal/mol | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrH° | 24.4 | kcal/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 33.4 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21000. | cal/mol*K | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrS° | 26.1 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
24.1 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: (Cu+ • C3H6O) + C3H6O = (Cu+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.2 ± 1.7 | kcal/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 15.5 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.0 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: Cu+ + C3H6O = (Cu+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.5 ± 1.0 | kcal/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 14.9 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.4 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: H2O + C5H12O2 = 2CH4O + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 4.86 ± 0.01 | kcal/mol | Cm | Wiberg, Morgan, et al., 1994 | liquid phase; ALS |
ΔrH° | 4.88 ± 0.01 | kcal/mol | Cm | Wiberg and Squires, 1979 | liquid phase; Heat of hydrolysis; ALS |
ΔrH° | 4.8836 ± 0.0067 | kcal/mol | Cm | Wiberg and Squires, 1979, 2 | liquid phase; solvent: Water; Hydrolysis; ALS |
ΔrH° | -3.95 ± 0.05 | kcal/mol | Cm | Stern and Dorer, 1962 | liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 3.69 ± 0.05 kcal/mol; Heat of hydrolysis; ALS |
By formula: C3H9Sn+ + C3H6O = (C3H9Sn+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.4 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.9 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.2 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: (H4N+ • 4C3H6O) + C3H6O = (H4N+ • 5C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.0 | cal/mol*K | N/A | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.5 | 215. | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
By formula: CN- + C3H6O = (CN- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.0 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: (Cl- • 2C3H6O) + C3H6O = (Cl- • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 ± 2.0 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.8 ± 4.5 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B |
By formula: H2 + C3H6O = C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -16.43 ± 0.10 | kcal/mol | Cm | Wiberg, Crocker, et al., 1991 | liquid phase; ALS |
ΔrH° | -13.20 | kcal/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
ΔrH° | -13.24 ± 0.10 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -13.4 ± 0.1 kcal/mol; At 355 °K; ALS |
By formula: C2H3O2- + C3H6O = (C2H3O2- • C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.7 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.9 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.1 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: (Cl- • C3H6O) + C3H6O = (Cl- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.5 ± 1.0 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.3 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.4 ± 2.2 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B |
By formula: C6H5NO2- + C3H6O = (C6H5NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.20 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.40 ± 0.40 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: NO2- + C3H6O = (NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.90 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.9 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.20 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
(CAS Reg. No. 15520-32-8 • 4294967295) +
= CAS Reg. No. 15520-32-8
By formula: (CAS Reg. No. 15520-32-8 • 4294967295C3H6O) + C3H6O = CAS Reg. No. 15520-32-8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.6 ± 1.0 | kcal/mol | N/A | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 3.6 ± 2.2 | kcal/mol | Ther | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: C5H5- + C3H6O = (C5H5- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.8 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: C4H4N- + C3H6O = (C4H4N- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.5 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: (K+ • 2C3H6O) + C3H6O = (K+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.2 | 293. | ES/HPMS | Blades, Klassen, et al., 1995 | gas phase; M |
By formula: (C3H7O+ • 2C3H6O) + C3H6O = (C3H7O+ • 3C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.0 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
By formula: (C3H7O+ • C3H6O) + C3H6O = (C3H7O+ • 2C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 | kcal/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.0 | cal/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
By formula: (C2H3O2- • C3H6O) + C3H6O = (C2H3O2- • 2C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.8 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.9 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
By formula: CH6N+ + C3H6O = (CH6N+ • C3H6O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.0 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.2 | cal/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: C3H5O- + C3H6O = (C3H5O- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >25.90 | kcal/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | >19.70 | kcal/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
By formula: (Al+ • C3H6O) + C3H6O = (Al+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 | kcal/mol | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.7 | cal/mol*K | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
By formula: NO- + C3H6O = (NO- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.0 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: K+ + C3H6O = (K+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.4 | kcal/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 26. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (Na+ • 2C3H6O) + C3H6O = (Na+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.7 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.0 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • 3C3H6O) + C3H6O = (Na+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.3 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • C3H6O) + C3H6O = (Na+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25.2 ± 0.1 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.6 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (H4N+ • 2C3H6O) + C3H6O = (H4N+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.8 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.0 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • 3C3H6O) + C3H6O = (H4N+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • C3H6O) + C3H6O = (H4N+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.9 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (C4H4N- • C3H6O) + C3H6O = (C4H4N- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.7 | kcal/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.0 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: (C5H5- • C3H6O) + C3H6O = (C5H5- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.8 | kcal/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: H4N+ + C3H6O = (H4N+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: Li+ + C3H6O = (Li+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.5 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: C2H7OS+ + C3H6O = (C2H7OS+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.1 | kcal/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.5 | cal/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
By formula: (K+ • C3H6O) + C3H6O = (K+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: C3H8O = H2 + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.20 | kcal/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
ΔrH° | 13.514 | kcal/mol | Eqk | Kolb and Burwell, 1945 | gas phase; ALS |
By formula: Mg+ + C3H6O = (Mg+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67. ± 5. | kcal/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: HBr + C3H5BrO = C3H6O + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.4 ± 2.0 | kcal/mol | Eqk | King, Golden, et al., 1971 | gas phase; Heat of bromination at 516-618 K; ALS |
By formula: C2H2Cl2OS + C3H6O = C5H8Cl2O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -6.5 ± 0.1 | kcal/mol | Eqk | Horii, Kawamura, et al., 1972 | liquid phase; solvent: CD3COCD3; NMR; ALS |
By formula: C2H4OS + C3H6O = C5H10O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -6.5 ± 0.2 | kcal/mol | Eqk | Horii, Kawamura, et al., 1972 | liquid phase; solvent: CD3COCD3; NMR; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C3H6O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.703 ± 0.006 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 194. | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 186.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.00152 | EFD | Desfrancois, Abdoul-Carime, et al., 1994 | EA: 1.5 meV. Dipole-bound state.; B |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
>194.8 | Bouchoux, Buisson, et al., 2003 | MM |
>194.6 | Bouchoux, Buisson, et al., 2003 | MM |
>194.2 ± 0.05 | Bouchoux, Buisson, et al., 2003 | MM |
194.0 ± 0.81 | Bouchoux and Salpin, 1999 | T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM |
194.0 ± 0.81 | Bouchoux and Salpin, 1999 | T = 298K; MM |
Gas basicity at 298K
Gas basicity (review) (kcal/mol) | Reference | Comment |
---|---|---|
187.5 | Bouchoux, Buisson, et al., 2003 | MM |
187.0 | Bouchoux, Buisson, et al., 2003 | MM |
186.9 ± 0.05 | Bouchoux, Buisson, et al., 2003 | MM |
186.9 ± 0.36 | Bouchoux and Salpin, 1999 | T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM |
186.9 ± 0.36 | Bouchoux and Salpin, 1999 | T = 298K; MM |
Ionization energy determinations
Appearance energy determinations
De-protonation reactions
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.8 ± 2.1 | kcal/mol | D-EA | Brinkman, Berger, et al., 1993 | gas phase; B |
ΔrH° | 369.0 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 369.6 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 367.6 ± 1.8 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 361.9 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 362.4 ± 2.0 | kcal/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:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: Ag+ + C3H6O = (Ag+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.2 ± 4.5 | kcal/mol | RAK | Ho, Yang, et al., 1997 | RCD |
By formula: (Al+ • C3H6O) + C3H6O = (Al+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 | kcal/mol | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.7 | cal/mol*K | HPMS | Bauschlicher, Bouchard, et al., 1991 | gas phase; laser desorption; M |
By formula: CH6N+ + C3H6O = (CH6N+ • C3H6O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.0 | kcal/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.2 | cal/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: CN- + C3H6O = (CN- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.0 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: C2H3O+ + C3H6O = (C2H3O+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.5 | kcal/mol | PI | Trott, Blais, et al., 1978 | gas phase; M |
By formula: C2H3O2- + C3H6O = (C2H3O2- • C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.7 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.9 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.1 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: (C2H3O2- • C3H6O) + C3H6O = (C2H3O2- • 2C3H6O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.8 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.9 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
By formula: C2H7OS+ + C3H6O = (C2H7OS+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.1 | kcal/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.5 | cal/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
By formula: C3H5O+ + C3H6O = (C3H5O+ • C3H6O)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.3 | 295. | FA | Mackay, Rakshit, et al., 1982 | gas phase; M |
By formula: C3H5O- + C3H6O = (C3H5O- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >25.90 | kcal/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | >19.70 | kcal/mol | IMRB | Sheldon and Bowie, 1983 | gas phase; MeOH..F- + Me2CO ->; B |
By formula: C3H6O+ + C3H6O = (C3H6O+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.4 | kcal/mol | PI | Trott, Blais, et al., 1978 | gas phase; ΔrH>; M |
By formula: C3H7O+ + C3H6O = (C3H7O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.7 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrH° | 30.0 | kcal/mol | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrH° | 29.6 | kcal/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 31.5 | 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 |
ΔrH° | 30.1 | kcal/mol | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase; M |
ΔrS° | 30.6 | cal/mol*K | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrS° | 29.3 | cal/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 30.9 | 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 |
ΔrS° | 30.4 | cal/mol*K | PHPMS | Lau, Saluja, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22.3 | 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 |
By formula: (C3H7O+ • C3H6O) + C3H6O = (C3H7O+ • 2C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 | kcal/mol | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.0 | cal/mol*K | PHPMS | Hiraoka, Morise, et al., 1986 | gas phase; M |
By formula: (C3H7O+ • 2C3H6O) + C3H6O = (C3H7O+ • 3C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.0 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
By formula: C3H7O2+ + C3H6O = (C3H7O2+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.0 | 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° | 29.0 | 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° | 21.4 | 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: C3H9Si+ + C3H6O = (C3H9Si+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.0 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.4 | cal/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
31.2 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C3H6O = (C3H9Sn+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.4 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.9 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.2 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: C4H4N- + C3H6O = (C4H4N- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.5 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: (C4H4N- • C3H6O) + C3H6O = (C4H4N- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.7 | kcal/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.0 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.0 | 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° | 30.6 | 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° | 21.9 | 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: C4H9O+ + C3H6O = (C4H9O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.4 | 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° | 29.1 | 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° | 20.7 | 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: C5H5- + C3H6O = (C5H5- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.8 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.0 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
By formula: (C5H5- • C3H6O) + C3H6O = (C5H5- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.8 | kcal/mol | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
By formula: C5H11O+ + C3H6O = (C5H11O+ • C3H6O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.5 | 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° | 29.0 | 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° | 19.9 | 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: C6H5NO2- + C3H6O = (C6H5NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.20 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.40 ± 0.40 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: Cl- + C3H6O = (Cl- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14. ± 2. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.2 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
ΔrS° | 17.1 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
ΔrS° | 19.7 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.08 ± 0.20 | kcal/mol | TDAs | Bofdanov and McMahon, 2002 | gas phase; B |
ΔrG° | 7.30 | kcal/mol | TDAs | Hiraoka, Morise, et al., 1986 | gas phase; B |
ΔrG° | 8.80 ± 0.30 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 8.2 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984, 2 | gas phase; B,M |
ΔrG° | 7.9 ± 2.0 | kcal/mol | TDAs | French, Ikuta, et al., 1982 | gas phase; B |
By formula: (Cl- • C3H6O) + C3H6O = (Cl- • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.5 ± 1.0 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.3 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.4 ± 2.2 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; B |
By formula: (Cl- • 2C3H6O) + C3H6O = (Cl- • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 ± 2.0 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.8 ± 4.5 | kcal/mol | TDAs | Hiraoka, Takimoto, et al., 1986 | gas phase; Entropy estimated; B |
By formula: Cr+ + C3H6O = (Cr+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.8 ± 3.3 | kcal/mol | RAK | Lin, Chen, et al., 1997 | RCD |
By formula: Cu+ + C3H6O = (Cu+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.5 ± 1.0 | kcal/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 14.9 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.4 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: (Cu+ • C3H6O) + C3H6O = (Cu+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.2 ± 1.7 | kcal/mol | CIDT | Chu, 2002 | RCD |
ΔrH° | 15.5 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.0 | kcal/mol | HPMS | El-Shall, Schriver, et al., 1989 | gas phase; Entropy change calculated or estimated, Cu+ from laser desorption; M |
By formula: (Cu+ • 2C3H6O) + C3H6O = (Cu+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.3 ± 0.5 | kcal/mol | CIDT | Chu, 2002 | RCD |
By formula: (Cu+ • 3C3H6O) + C3H6O = (Cu+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.6 ± 1.2 | kcal/mol | CIDT | Chu, 2002 | RCD |
By formula: H4N+ + C3H6O = (H4N+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • C3H6O) + C3H6O = (H4N+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.9 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • 2C3H6O) + C3H6O = (H4N+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.8 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.0 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • 3C3H6O) + C3H6O = (H4N+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; M |
By formula: (H4N+ • 4C3H6O) + C3H6O = (H4N+ • 5C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.0 | cal/mol*K | N/A | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.5 | 215. | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1996 | gas phase; Entropy change calculated or estimated; M |
By formula: I- + C3H6O = (I- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.0 ± 1.0 | kcal/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
By formula: K+ + C3H6O = (K+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.4 | kcal/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 26. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (K+ • C3H6O) + C3H6O = (K+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (K+ • 2C3H6O) + C3H6O = (K+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16. | kcal/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. | cal/mol*K | HPMS | Sunner, 1984 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.2 | 293. | ES/HPMS | Blades, Klassen, et al., 1995 | gas phase; M |
By formula: (K+ • 3C3H6O) + C3H6O = (K+ • 4C3H6O)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.0 | 293. | ES/HPMS | Blades, Klassen, et al., 1995 | gas phase; M |
By formula: Li+ + C3H6O = (Li+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.5 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: Mg+ + C3H6O = (Mg+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67. ± 5. | kcal/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: Mn+ + C3H6O = (Mn+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.0 ± 3.3 | kcal/mol | RAK | Lin, Chen, et al., 1997 | RCD |
By formula: NO- + C3H6O = (NO- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.0 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: NO2- + C3H6O = (NO2- • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.90 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.9 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.20 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: Na+ + C3H6O = (Na+ • C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.2 ± 1.0 | kcal/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 30.8 ± 0.5 | kcal/mol | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrH° | 24.4 | kcal/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 33.4 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21000. | cal/mol*K | HPMS | Hoyau, Norrman, et al., 1999 | See 96KLA/AND?; RCD |
ΔrS° | 26.1 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
24.1 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: (Na+ • C3H6O) + C3H6O = (Na+ • 2C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25.2 ± 0.1 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.6 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • 2C3H6O) + C3H6O = (Na+ • 3C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.7 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.0 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
By formula: (Na+ • 3C3H6O) + C3H6O = (Na+ • 4C3H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 0.2 | kcal/mol | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.3 | cal/mol*K | HPMS | Guo, Conklin, et al., 1989 | gas phase; M |
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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Adiabatic and isothermal compressibilities of liquids,
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Some physical properties of mixtures of certain organic liquids,
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Physical properties of mixtures of acetone and bromoform,
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Specific heats of acetone, methyl-, ethyl-, and n-propyl-alcohols at low temperatures,
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The application of the third law of thermodynamics to some organic reactions,
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Parks, G.S.; Kelley, K.K.,
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Liquid-vapour equilibria viii. The systems acetoke +benzene and acetone +carbon tetrachloride at 45«65533»C,
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Sieck, 1985
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French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
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Hiraoka, Takimoto, et al., 1986
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Ion-Molecule Reactions in Gaseous Acetone,
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Larson and McMahon, 1984
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Hiraoka, Morise, et al., 1986
Hiraoka, K.; Morise, K.; Nishijima, T.; Nakamura, S.; Nakazato, M.; Ohkuma, K.,
Gas Phase Ion Equilibria Studies of Protons and Chloride Ions in Propanol and Acetone,
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Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B.,
Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria,
J. Am. Chem. Soc., 1984, 106, 517. [all data]
Meot-Ner (Mautner) and Sieck, 1991
Meot-Ner (Mautner), M.; Sieck, L.W.,
Proton affinity ladders from variable-temperature equilibrium measurements. 1. A reevaluation of the upper proton affinity range,
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Szulejko and McMahon, 1991
Szulejko, J.E.; McMahon, T.B.,
A Pulsed Electron Beam, Variable Temperature, High Pressure Mass Spectrometric Reevaluation of the Proton Affinity Difference Between 2-Methylpropene and Ammonia,
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. [all data]
Hiraoka and Takimoto, 1986
Hiraoka, K.; Takimoto, H.,
Gas-Phase Stabilities of Symmetric Proton-Held Dimer Cations,
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Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B.,
Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements,
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Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P.,
Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding,
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. [all data]
Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D.,
Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules,
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Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr.,
Thermochemical data on Ggs-phase ion-molecule association and clustering reactions,
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°gas Enthalpy of combustion of gas at standard conditions 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 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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