2-Propanol, 2-methyl-
- Formula: C4H10O
- Molecular weight: 74.1216
- IUPAC Standard InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
- CAS Registry Number: 75-65-0
- 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: tert-Butyl alcohol; tert-Butanol; Ethanol, 1,1-Dimethyl-; Trimethylcarbinol; Trimethylmethanol; 1,1-Dimethylethanol; 2-Methyl-2-propanol; tert-C4H9OH; t-Butanol; tert-Butyl hydroxide; 2-Methylpropanol-2; 2-Methylpropan-2-ol; Alcool butylique tertiaire; Butanol tertiaire; t-Butyl hydroxide; Methanol, trimethyl-; NCI-C55367; 2-Methyl n-propan-2-ol; Methyl-2 propanol-2; Tert.-butyl alcohol
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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, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -312.6 ± 0.88 | kJ/mol | Eqk | Wiberg and Hao, 1991 | Heat of hydration; ALS |
ΔfH°gas | -313. ± 1.5 | kJ/mol | Ccb | Skinner and Snelson, 1960 | ALS |
ΔfH°gas | -309.7 | kJ/mol | N/A | Taft and Riesz, 1955 | Value computed using ΔfHliquid° value of -356.0 kj/mol from Taft and Riesz, 1955 and ΔvapH° value of 46.3 kj/mol from Skinner and Snelson, 1960.; DRB |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
35.85 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Selected values of S(T) and Cp(T) are in good agreement with those of [ Beynon E.T., 1963] because of using practically the same molecular constants in two calculations. Please also see Chao J., 1986.; GT |
52.73 | 100. | ||
70.40 | 150. | ||
85.29 | 200. | ||
106.29 | 273.15 | ||
113.63 ± 0.21 | 298.15 | ||
114.18 | 300. | ||
142.99 | 400. | ||
168.39 | 500. | ||
189.65 | 600. | ||
207.49 | 700. | ||
222.71 | 800. | ||
235.85 | 900. | ||
247.26 | 1000. | ||
257.20 | 1100. | ||
265.85 | 1200. | ||
273.37 | 1300. | ||
279.92 | 1400. | ||
285.62 | 1500. | ||
296.9 | 1750. | ||
304.9 | 2000. | ||
310.7 | 2250. | ||
314.9 | 2500. | ||
318.0 | 2750. | ||
320.3 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
133.4 ± 1.1 | 360.55 | Stromsoe E., 1970 | Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 1.13 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Please also see Beynon E.T., 1963.; GT |
132.63 | 365.15 | ||
136.2 ± 1.1 | 372.85 | ||
137.95 | 383.15 | ||
139.2 ± 1.1 | 385.65 | ||
142.88 | 401.15 | ||
145.1 ± 1.1 | 410.85 | ||
148.07 | 419.15 | ||
153.55 | 437.15 | ||
151.9 ± 1.1 | 439.85 | ||
152.2 ± 1.1 | 441.45 | ||
159.1 ± 1.1 | 470.75 | ||
165.7 ± 1.1 | 499.25 | ||
172.6 ± 1.1 | 528.75 | ||
183.4 ± 1.1 | 575.05 | ||
187.3 ± 1.1 | 591.55 |
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, IR Spectrum, Mass spectrum (electron ionization), 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 | -359.2 ± 0.84 | kJ/mol | Eqk | Wiberg and Hao, 1991 | Heat of hydration; ALS |
ΔfH°liquid | -359.3 ± 0.79 | kJ/mol | Ccb | Skinner and Snelson, 1960 | ALS |
ΔfH°liquid | -356. | kJ/mol | Eqk | Taft and Riesz, 1955 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2644.0 ± 0.79 | kJ/mol | Ccb | Skinner and Snelson, 1960 | Corresponding ΔfHºliquid = -359.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 189.5 | J/mol*K | N/A | Parks, Kelley, et al., 1929 | Extrapolation bloew 90 K, 45.19 J/mol*K. Revision of previous data.; DH |
S°liquid | 197.5 | J/mol*K | N/A | Parks and Anderson, 1926 | Extrapolation below 90 K, 53.35 J/mol*K.; DH |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -2633. | kJ/mol | Ccb | Raley, Rust, et al., 1948 | Corresponding ΔfHºsolid = -370. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 170.87 | J/mol*K | N/A | Oetting F.L., 1963 | crystaline, I phase; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
215.37 | 298.15 | Caceres-Alonso, Costas, et al., 1988 | DH |
221.88 | 299.15 | Okano, Ogawa, et al., 1988 | DH |
210. | 298. | De Visser, Perron, et al., 1977 | DH |
210. | 298.15 | De Visser, Perron, et al., 1977, 2 | T = 298.15, 313.15, 328.15 K.; DH |
224.9 | 298.15 | Murthy and Subrahmanyam, 1977 | DH |
218.6 | 298.15 | Skold, Suurkuusk, et al., 1976 | DH |
224.7 | 300. | Parks and Anderson, 1926 | T = 87 to 300 K. Value is unsmoothed experimental datum.; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
146.11 | 298.15 | Oetting F.L., 1963 | crystaline, I phase; T = 15 to 330 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, IR Spectrum, Mass spectrum (electron ionization), 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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 355.5 ± 0.7 | K | AVG | N/A | Average of 65 out of 70 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 298.3 ± 0.7 | K | AVG | N/A | Average of 15 out of 17 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 298.96 | K | N/A | Wilhoit, Chao, et al., 1985 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC |
Ttriple | 298.97 | K | N/A | Oetting, 1963 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC |
Ttriple | 298.5 | K | N/A | Parks and Anderson, 1926, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 506.2 ± 0.3 | K | N/A | Gude and Teja, 1995 | |
Tc | 506.2 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 506.2 | K | N/A | Ambrose and Townsend, 1963 | TRC |
Tc | 508.9 | K | N/A | Krone and Johnson, 1956 | TRC |
Tc | 508.1 | K | N/A | Pawlewski, 1883 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 39.7 ± 0.2 | bar | N/A | Gude and Teja, 1995 | |
Pc | 39.72 | bar | N/A | Ambrose and Townsend, 1963 | TRC |
Pc | 42.32 | bar | N/A | Krone and Johnson, 1956 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.275 | l/mol | N/A | Gude and Teja, 1995 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.64 ± 0.02 | mol/l | N/A | Gude and Teja, 1995 | |
ρc | 3.643 | mol/l | N/A | Ambrose and Townsend, 1963 | TRC |
ρc | 3.48 | mol/l | N/A | Krone and Johnson, 1956 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 46. ± 1. | kJ/mol | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 41. | kJ/mol | V | Raley, Rust, et al., 1948 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
39.07 | 355.5 | N/A | Majer and Svoboda, 1985 | |
42.7 | 338. | N/A | Ortega, Espiau, et al., 2003 | Based on data from 323. to 368. K.; AC |
43.4 | 336. | N/A | Aucejo, Loras, et al., 1999 | Based on data from 321. to 359. K.; AC |
46.2 | 314. | A | Stephenson and Malanowski, 1987 | Based on data from 299. to 375. K.; AC |
41.4 | 355. | A | Stephenson and Malanowski, 1987 | Based on data from 347. to 363. K.; AC |
43.2 | 371. | A | Stephenson and Malanowski, 1987 | Based on data from 356. to 480. K.; AC |
41.4 | 355. | A | Stephenson and Malanowski, 1987 | Based on data from 347. to 363. K.; AC |
39.8 | 372. | A | Stephenson and Malanowski, 1987 | Based on data from 357. to 461. K.; AC |
33.6 | 468. | A | Stephenson and Malanowski, 1987 | Based on data from 453. to 506. K.; AC |
42.6 | 344. | EB | Stephenson and Malanowski, 1987 | Based on data from 329. to 363. K. See also Ambrose, Counsell, et al., 1970 and Beynon and McKetta, 1963.; AC |
46.12 ± 0.05 | 303.2 | C | Majer, Svoboda, et al., 1984 | ALS |
46.2 ± 0.1 | 303. | C | Majer, Svoboda, et al., 1984 | AC |
44.9 ± 0.1 | 313. | C | Majer, Svoboda, et al., 1984 | AC |
43.0 ± 0.1 | 328. | C | Majer, Svoboda, et al., 1984 | AC |
41.0 ± 0.1 | 343. | C | Majer, Svoboda, et al., 1984 | AC |
37.2 ± 0.1 | 368. | C | Majer, Svoboda, et al., 1984 | AC |
44.7 | 321. | N/A | Sachek, Peshchenko, et al., 1982 | Based on data from 306. to 357. K.; AC |
46.5 | 308. | N/A | Wilhoit and Zwolinski, 1973 | Based on data from 293. to 376. K.; AC |
44.2 | 328. | N/A | Brown, Fock, et al., 1969 | Based on data from 313. to 355. K. See also Boublik, Fried, et al., 1984.; AC |
38.7 | 388. | N/A | Ambrose and Townsend, 1963, 2 | Based on data from 373. to 506. K.; AC |
42.1 | 348. | EB | Beynon and McKetta, 1963 | Based on data from 333. to 363. K.; AC |
42.5 ± 0.1 | 330. | C | Beynon and McKetta, 1963 | AC |
41.3 ± 0.1 | 340. | C | Beynon and McKetta, 1963 | AC |
40.4 ± 0.1 | 346. | C | Beynon and McKetta, 1963 | AC |
40.0 ± 0.1 | 349. | C | Beynon and McKetta, 1963 | AC |
39.0 ± 0.1 | 356. | C | Beynon and McKetta, 1963 | AC |
44.7 | 323. | N/A | Parks and Barton, 1928 | Based on data from 293. to 363. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 298. to 385. |
---|---|
A (kJ/mol) | 69.08 |
α | -0.3583 |
β | 0.678 |
Tc (K) | 506.2 |
Reference | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
312.66 to 355.56 | 4.49774 | 1174.869 | -93.92 | Brown, Fock, et al., 1969 | Coefficents calculated by NIST from author's data. |
376.42 to 506. | 4.26383 | 1075.578 | -102.588 | Ambrose and Townsend, 1963, 3 | Coefficents calculated by NIST from author's data. |
330.6 to 363. | 4.59323 | 1225.649 | -88.316 | Beynon and McKetta, 1963 | Coefficents calculated by NIST from author's data. |
333.93 to 362.71 | 4.33258 | 1095.084 | -102.409 | Biddiscombe, Collerson, et al., 1963 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
51.3 | 275. | A | Stull, 1947 | Based on data from 253. to 298. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.7 | 299. | Domalski and Hearing, 1996 | AC |
6.782 | 298.5 | Parks and Anderson, 1926 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
22.72 | 298.5 | Parks and Anderson, 1926 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.9 | 286.1 | Domalski and Hearing, 1996 | CAL |
1.66 | 294.5 | ||
22.42 | 299.0 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.828 | 286.14 | crystaline, II | crystaline, I | Oetting F.L., 1963 | DH |
0.490 | 294.47 | crystaline, III | crystaline, I | Oetting F.L., 1963 | Metastable transition, not always reproducible, c,III,metastable form.; DH |
6.7028 | 298.97 | crystaline, I | liquid | Oetting F.L., 1963 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.89 | 286.14 | crystaline, II | crystaline, I | Oetting F.L., 1963 | DH |
1.66 | 294.47 | crystaline, III | crystaline, I | Oetting F.L., 1963 | Metastable; DH |
22.42 | 298.97 | crystaline, I | liquid | Oetting F.L., 1963 | 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, IR Spectrum, Mass spectrum (electron ionization), 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.
Individual Reactions
By formula: Cl- + C4H10O = (Cl- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 77. ± 20. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 115. | J/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
ΔrS° | 100. | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 97.9 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
ΔrS° | 110. | J/mol*K | PHPMS | Kebarle, 1977 | gas phase; M |
ΔrS° | 43.1 | J/mol*K | N/A | Yamdagni and Kebarle, 1971 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 48.45 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 51.5 ± 1.3 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 48.53 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
ΔrG° | 46.4 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984, 2 | gas phase; B,M |
ΔrG° | 46.4 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B |
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1568. ± 4.2 | kJ/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 1567. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1573.2 ± 2.9 | kJ/mol | CIDT | DeTuri and Ervin, 1999 | gas phase; B |
ΔrH° | 1566. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1540. ± 4.6 | kJ/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrG° | 1540. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1538. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
By formula: C4H9O- + C4H10O = (C4H9O- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 117. ± 12. | kJ/mol | N/A | Caldwell, Rozeboom, et al., 1984 | gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | N/A | Caldwell, Rozeboom, et al., 1984 | gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 78.7 ± 8.4 | kJ/mol | IMRE | Caldwell, Rozeboom, et al., 1984 | gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M |
By formula: F- + C4H10O = (F- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 139.7 ± 2.9 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 139. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
ΔrH° | 137. ± 9.2 | kJ/mol | CIDT | DeTuri and Ervin, 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 109. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 108.8 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 107. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
By formula: C3H9Sn+ + C4H10O = (C3H9Sn+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 153. | kJ/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 136. | J/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
82.0 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: C5H11O- + C4H10O = (C5H11O- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 115. ± 12. | kJ/mol | N/A | Caldwell, Rozeboom, et al., 1984 | gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 78.2 ± 8.4 | kJ/mol | IMRE | Caldwell, Rozeboom, et al., 1984 | gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B |
By formula: (Cl- • 2C4H10O) + C4H10O = (Cl- • 3C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.1 ± 1.3 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 57.3 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.2 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 18. ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • C4H10O) + C4H10O = (Cl- • 2C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 70.71 ± 0.84 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 62.3 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 108. | J/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 30.8 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 30. ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 5C4H10O) + C4H10O = (Cl- • 6C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.7 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | N/A | Hiraoka and Mizuse, 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.5 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B |
By formula: CH6N+ + C4H10O = (CH6N+ • C4H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 95.8 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
41.8 | 495. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: I- + C4H10O = (I- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.8 ± 1.3 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 50.6 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 78.2 | J/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 25.7 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 27. ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
By formula: CN- + C4H10O = (CN- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 76. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 104. | J/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 44.8 ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: (Cl- • 3C4H10O) + C4H10O = (Cl- • 4C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.1 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 131. | J/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 14. ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 4C4H10O) + C4H10O = (Cl- • 5C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.8 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 135. | J/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.2 ± 4.2 | kJ/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: HS- + C4H10O = (HS- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 70.3 ± 1.3 | kJ/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 83.3 | J/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 45.6 ± 5.0 | kJ/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
By formula: NO2- + C4H10O = (NO2- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 82.01 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 45.2 ± 1.3 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: C5H5- + C4H10O = (C5H5- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 71.1 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 134. | J/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 31. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: Na+ + C4H10O = (Na+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 117. ± 4.2 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
ΔrH° | 116. ± 4.2 | kJ/mol | CIDT | Rodgers and Armentrout, 1999 | RCD |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
89.5 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
+ 2
= C8H20FO2-
By formula: F- + 2C4H10O = C8H20FO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 92.0 ± 1.7 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 56.86 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+
= C10H15OS-
By formula: C6H5S- + C4H10O = C10H15OS-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.09 ± 0.42 | kJ/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 30.1 ± 2.1 | kJ/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
+ 2
= C8H20IO2-
By formula: I- + 2C4H10O = C8H20IO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.3 ± 1.7 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18.1 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 2
= C8H20BrO2-
By formula: Br- + 2C4H10O = C8H20BrO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.0 ± 1.7 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.6 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 3
= C12H30BrO3-
By formula: Br- + 3C4H10O = C12H30BrO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 48.5 ± 2.1 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18.1 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+
= C4H10BrO-
By formula: Br- + C4H10O = C4H10BrO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.11 ± 0.84 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 35.9 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 3
= C12H30FO3-
By formula: F- + 3C4H10O = C12H30FO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 76.6 ± 4.2 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 32.7 | kJ/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
By formula: C6H5NO2- + C4H10O = (C6H5NO2- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 68.6 | kJ/mol | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 114. | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
+
= C4H9D10FO-
By formula: F- + C4H10O = C4H9D10FO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 105. ± 8.4 | kJ/mol | IMRE | Wilkinson, Szulejko, et al., 1992 | gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B |
By formula: C4H8 + H2O = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -53.451 | kJ/mol | Eqk | Eberz and Lucas, 1934 | gas phase; solvent: Aqueous; Heat of hydration; ALS |
By formula: C2H2O + C4H10O = C6H12O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -98.28 | kJ/mol | Cm | Rice and Greenberg, 1934 | liquid phase; ALS |
By formula: C4H10O = C4H8 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 | kJ/mol | Eqk | Taft and Riesz, 1955 | liquid phase; ALS |
By formula: Li+ + C4H10O = (Li+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 178. ± 10. | kJ/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
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, IR Spectrum, Mass spectrum (electron ionization), 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 |
---|---|---|---|---|
70. | 8300. | M | N/A | |
83. | M | Butler, Ramchandani, et al., 1935 |
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, IR Spectrum, Mass spectrum (electron ionization), 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
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.90 ± 0.03 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 802.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 772.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.90 ± 0.03 | PIPECO | Shao, Baer, et al., 1988 | LL |
9.97 ± 0.02 | PE | Cocksey, Eland, et al., 1971 | LLK |
10.23 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.23 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.26 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
10.25 ± 0.03 | PE | Peel and Willett, 1975 | Vertical value; LLK |
10.25 | PE | Robin and Kuebler, 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H7O+ | 9.86 | CH3 | EI | Lossing, 1977 | LLK |
C3H7O+ | 10.1 ± 0.2 | CH3 | EI | Beauchamp, Caserio, et al., 1974 | LLK |
C3H7O+ | 9.87 ± 0.03 | CH3 | PI | Potapov and Sorokin, 1972 | LLK |
C3H7O+ | 9.87 | CH3 | EI | Potapov and Sorokin, 1970 | RDSH |
C3H7O+ | 10.2 | CH3 | EI | Harrison, Ivko, et al., 1966 | RDSH |
De-protonation reactions
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1568. ± 4.2 | kJ/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 1567. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1573.2 ± 2.9 | kJ/mol | CIDT | DeTuri and Ervin, 1999 | gas phase; B |
ΔrH° | 1566. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1540. ± 4.6 | kJ/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrG° | 1540. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1538. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; 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, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (30 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- LIQUID (NEAT); PERKIN-ELMER 521 (GRATING); (ADJUSTED addcm-115-5-2); 2 cm-1 resolution
- SOLUTION (10.5% IN CCl4 FOR 3800-1300, 5.2% IN CS2 FOR 1300-650, AND 10.5% IN CCl4 FOR 650-250 CM-1) VERSUS SOLVENT; Not specified, most likely a grating or hybrid spectrometer.; 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, IR 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: 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).
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 291339 |
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, IR Spectrum, Mass spectrum (electron ionization), 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
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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 IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions S°solid,1 bar Entropy of solid at standard conditions (1 bar) T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume 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 ΔcH°solid Enthalpy of combustion of solid 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 ΔsubH° Enthalpy of sublimation 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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