Isopropyl Alcohol
- Formula: C3H8O
- Molecular weight: 60.0950
- IUPAC Standard InChIKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
- CAS Registry Number: 67-63-0
- 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. - Other names: 2-Propanol; sec-Propyl Alcohol; Alcojel; Alcosolve 2; Avantin; Avantine; Combi-Schutz; Dimethylcarbinol; Hartosol; Imsol A; Isohol; Isopropanol; Lutosol; Petrohol; Propol; PRO; Takineocol; 1-Methylethyl Alcohol; iso-C3H7OH; 2-Hydroxypropane; Propane, 2-hydroxy-; sec-Propanol; Propan-2-ol; i-Propylalkohol; Alcolo; Alcool isopropilico; Alcool isopropylique; Alkolave; Arquad DMCB; iso-Propylalkohol; Isopropyl alcohol, rubbing; IPA; Lavacol; Visco 1152; Alcosolve; i-Propanol; 2-Propyl alcohol; Spectrar; Sterisol hand disinfectant; UN 1219; n-Propan-2-ol; 1-methylethanol; Propanol-2; Virahol; IPS 1
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 | -65.19 | kcal/mol | Eqk | Buckley and Herington, 1965 | ALS |
ΔfH°gas | -64.79 | kcal/mol | N/A | Chao and Rossini, 1965 | Value computed using ΔfHliquid° value of -317.0±0.3 kj/mol from Chao and Rossini, 1965 and ΔvapH° value of 45.9 kj/mol from Snelson and Skinner, 1961.; DRB |
ΔfH°gas | -65.07 ± 0.22 | kcal/mol | Ccb | Snelson and Skinner, 1961 | ALS |
ΔfH°gas | -65.20 | kcal/mol | N/A | Parks, Mosley, et al., 1950 | Value computed using ΔfHliquid° value of -318.7 kj/mol from Parks, Mosley, et al., 1950 and ΔvapH° value of 45.9 kj/mol from Snelson and Skinner, 1961.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.442 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Discrepancies with other statistically calculated values [ Green J.H.S., 1963] and [51KOB] increase at high temperatures up to 5 and 9 J/mol*K, respectively, in Cp(T). There is a good agreement with results [ Chao J., 1986]. Please also see Chao J., 1986, 2.; GT |
11.00 | 100. | ||
13.86 | 150. | ||
16.32 | 200. | ||
20.01 | 273.15 | ||
21.35 ± 0.036 | 298.15 | ||
21.45 | 300. | ||
26.804 | 400. | ||
31.539 | 500. | ||
35.445 | 600. | ||
38.659 | 700. | ||
41.358 | 800. | ||
43.659 | 900. | ||
45.643 | 1000. | ||
47.361 | 1100. | ||
48.855 | 1200. | ||
50.155 | 1300. | ||
51.291 | 1400. | ||
52.283 | 1500. | ||
54.25 | 1750. | ||
55.71 | 2000. | ||
56.79 | 2250. | ||
57.60 | 2500. | ||
58.25 | 2750. | ||
58.72 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
24.632 | 358.72 | 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 1.59 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Other experimental values of Cp [ Parks G.S., 1940] (118.83 at 427.9 K, 127.61 at 457.7 K, and 135.56 J/mol*K at 480.3 K) are believed to be less reliable. Please also see Hales J.L., 1963, Berman N.S., 1964.; GT |
25.26 ± 0.38 | 365.75 | ||
25.280 | 371.15 | ||
25.404 | 373.15 | ||
25.83 ± 0.38 | 378.85 | ||
26.10 ± 0.38 | 384.95 | ||
26.310 | 391.15 | ||
26.48 ± 0.38 | 393.65 | ||
26.685 | 398.15 | ||
27.00 ± 0.38 | 405.35 | ||
27.330 | 411.15 | ||
27.968 | 423.15 | ||
28.370 | 431.15 | ||
29.183 | 448.15 | ||
29.350 | 451.15 | ||
29.09 ± 0.38 | 453.15 | ||
29.68 ± 0.38 | 466.75 | ||
30.356 | 473.15 | ||
30.29 ± 0.38 | 480.55 | ||
31.13 ± 0.38 | 499.75 | ||
31.75 ± 0.38 | 513.95 | ||
32.85 ± 0.38 | 539.05 | ||
34.08 ± 0.38 | 567.05 | ||
35.40 ± 0.38 | 597.25 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 | -75.77 ± 0.07 | kcal/mol | Ccb | Chao and Rossini, 1965 | see Rossini, 1934; ALS |
ΔfH°liquid | -76.04 ± 0.17 | kcal/mol | Ccb | Snelson and Skinner, 1961 | ALS |
ΔfH°liquid | -76.18 | kcal/mol | Ccb | Parks, Mosley, et al., 1950 | see Parks and Moore, 1939; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -479.66 ± 0.05 | kcal/mol | Ccb | Chao and Rossini, 1965 | see Rossini, 1934; Corresponding ΔfHºliquid = -75.75 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -479.4 ± 0.1 | kcal/mol | Ccb | Snelson and Skinner, 1961 | Corresponding ΔfHºliquid = -76.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -479.24 | kcal/mol | Ccb | Parks, Mosley, et al., 1950 | see Parks and Moore, 1939; Corresponding ΔfHºliquid = -76.17 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 43.160 | cal/mol*K | N/A | Andon, Counsell, et al., 1963 | DH |
S°liquid | 43.00 | cal/mol*K | N/A | Kelley, 1929 | DH |
S°liquid | 46.10 | cal/mol*K | N/A | Parks and Kelley, 1928 | Extrapolation below 70 K, 43.56 J/mol*K.; DH |
S°liquid | 45.60 | cal/mol*K | N/A | Parks and Kelley, 1925 | Extrapolation below 90 K, 53.22 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
38.53 | 298.15 | Roux, Roberts, et al., 1980 | DH |
36.986 | 298.15 | Brown and Ziegler, 1979 | T = 185 to 304 K. Results as equation only.; DH |
39.58 | 311.6 | Griigo'ev, Yanin, et al., 1979 | T = 311 to 453 K. p = 0.98 bar.; DH |
36.910 | 298.15 | Andon, Counsell, et al., 1963 | T = 10 to 330 K.; DH |
38.91 | 298.2 | Katayama, 1962 | T = 10 to 60°C.; DH |
43.09 | 324. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 21 to 81°C.; DH |
36.81 | 298. | Ginnings and Corruccini, 1948 | T = 0 to 200°C.; DH |
38.239 | 298.04 | Zhdanov, 1945 | T = 7 to 41°C. Value is unsmoothed experimental datum.; DH |
41.20 | 303.2 | Phillip, 1939 | DH |
39.10 | 298. | Trew and Watkins, 1933 | DH |
35.791 | 292.84 | Kelley, 1929 | T = 16 to 298 K. Value is unsmoothed experimental datum.; DH |
43.09 | 298.1 | Parks, Kelley, et al., 1929 | Extrapolation below 90 K, 42.68 J/mol*K.; DH |
36.09 | 293.1 | Parks and Kelley, 1928 | T = 71 to 293 K. Value is unsmoothed experimental datum.; DH |
36.40 | 293.1 | Parks and Kelley, 1925 | T = 71 to 293 K. Value is unsmoothed experimental datum.; DH |
40.61 | 303. | Willams and Daniels, 1924 | T = 303 to 323 K. Equation only.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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
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 | 355.5 ± 0.4 | K | AVG | N/A | Average of 102 out of 118 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 185.75 | K | N/A | Ogimachi, Corcoran, et al., 1961 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 185.35 | K | N/A | Anonymous, 1958 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 184.9 ± 0.6 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 509. ± 2. | K | AVG | N/A | Average of 19 out of 20 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 48. ± 5. | atm | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.222 | l/mol | N/A | Gude and Teja, 1995 | |
Vc | 0.223 | l/mol | N/A | Ambrose, Counsell, et al., 1978 | Uncertainty assigned by TRC = 0.003 l/mol; PVT compatible with values chosen.; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.51 ± 0.02 | mol/l | N/A | Gude and Teja, 1995 | |
ρc | 4.54 | mol/l | N/A | Teja, Lee, et al., 1989 | TRC |
ρc | 4.538 | mol/l | N/A | Ambrose and Townsend, 1963 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.7 ± 0.7 | kcal/mol | AVG | N/A | Average of 11 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.524 | 355.4 | N/A | Majer and Svoboda, 1985 | |
10.3 | 337. | N/A | Segura, Galindo, et al., 2002 | Based on data from 322. to 355. K.; AC |
9.51 | 355. | N/A | Wormald and Vine, 2000 | AC |
7.10 | 423. | N/A | Wormald and Vine, 2000 | AC |
5.66 | 453. | N/A | Wormald and Vine, 2000 | AC |
3.94 | 483. | N/A | Wormald and Vine, 2000 | AC |
2.51 | 503. | N/A | Wormald and Vine, 2000 | AC |
10.7 | 315. | N/A | Aucejo, Gonzalez-Alfaro, et al., 1995 | Based on data from 300. to 355. K.; AC |
12.0 | 213. | A | Stephenson and Malanowski, 1987 | Based on data from 195. to 228. K.; AC |
10.0 | 355. | A | Stephenson and Malanowski, 1987 | Based on data from 347. to 368. K.; AC |
9.87 | 365. | A | Stephenson and Malanowski, 1987 | Based on data from 350. to 383. K.; AC |
9.37 | 394. | A | Stephenson and Malanowski, 1987 | Based on data from 379. to 461. K.; AC |
8.44 | 468. | A | Stephenson and Malanowski, 1987 | Based on data from 453. to 508. K.; AC |
10.3 | 340. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 325. to 362. K. See also Ambrose, Counsell, et al., 1970.; AC |
10.9 | 288. | N/A | Wilhoit and Zwolinski, 1973 | Based on data from 273. to 374. K.; AC |
10.9 | 303. | N/A | Van Ness, Soczek, et al., 1967 | Based on data from 288. to 348. K.; AC |
10.2 ± 0.02 | 330. | C | Berman, Larkam, et al., 1964 | AC |
9.80 ± 0.02 | 346. | C | Berman, Larkam, et al., 1964 | AC |
9.51 ± 0.02 | 355. | C | Berman, Larkam, et al., 1964 | AC |
9.30 ± 0.02 | 363. | C | Berman, Larkam, et al., 1964 | AC |
9.35 | 410. | N/A | Ambrose and Townsend, 1963, 2 | Based on data from 395. to 508. K.; AC |
10.2 | 344. | EB | Biddiscombe, Collerson, et al., 1963 | Based on data from 329. to 363. K.; AC |
10.3 | 324. | C | Hales, Cox, et al., 1963 | AC |
9.97 | 339. | C | Hales, Cox, et al., 1963 | AC |
9.51 | 355. | C | Hales, Cox, et al., 1963 | AC |
10.37 ± 0.02 | 324.11 | V | Williamson and Harrison, 1957 | ALS |
9.82 | 369. | N/A | Foz Gazulla, Morcilio, et al., 1955 | Based on data from 354. to 420. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 298. to 380. |
---|---|
A (kcal/mol) | 12.76 |
α | -0.708 |
β | 0.6538 |
Tc (K) | 508.3 |
Reference | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
395.1 to 508.24 | 4.57224 | 1221.423 | -87.474 | Ambrose and Townsend, 1963, 3 | Coefficents calculated by NIST from author's data. |
329.92 to 362.41 | 4.8553 | 1357.427 | -75.814 | Biddiscombe, Collerson, et al., 1963, 2 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.293 | 185.20 | Andon, Counsell, et al., 1963 | DH |
1.284 | 184.67 | Kelley, 1929 | DH |
1.29 | 185.2 | Domalski and Hearing, 1996 | AC |
1.267 | 184.6 | Parks and Kelley, 1928 | DH |
1.266 | 184.6 | Parks and Kelley, 1925 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.981 | 185.20 | Andon, Counsell, et al., 1963 | DH |
6.953 | 184.67 | Kelley, 1929 | DH |
6.864 | 184.6 | Parks and Kelley, 1928 | DH |
6.86 | 184.6 | Parks and Kelley, 1925 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar
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
C3H7O- + =
By formula: C3H7O- + H+ = C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 375.1 ± 1.0 | kcal/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 375.4 ± 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° | 376.7 ± 1.0 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase; B |
ΔrH° | 375.7 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.5 ± 1.1 | kcal/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrG° | 368.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 369.1 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
By formula: Cl- + C3H8O = (Cl- • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.40 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 18.3 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
ΔrH° | 17.6 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
ΔrS° | 23.2 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(cl-)t-C4H9OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.32 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 10.90 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
ΔrG° | 10.7 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: C2H7O+ + C3H8O = (C2H7O+ • C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.9 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | N/A | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.1 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: C3H9O+ + C3H8O = (C3H9O+ • C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.9 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | N/A | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.1 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.5 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.2 | cal/mol*K | N/A | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22.1 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.0 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | N/A | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.8 | kcal/mol | ICR | Bomse and Beauchamp, 1981 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: CN- + C3H8O = (CN- • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.70 ± 0.80 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B,M |
ΔrH° | 18.1 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | PHPMS | Larson, Szulejko, et al., 1988 | gas phase; M |
ΔrS° | 24.8 | 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° | 9.00 ± 0.20 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B |
ΔrG° | 10.7 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: F- + C3H8O = (F- • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33.50 ± 0.70 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 32.3 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
ΔrH° | 33.2 ± 2.2 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.6 | cal/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 25.69 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 24.7 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
By formula: C3H9Si+ + C3H8O = (C3H9Si+ • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.9 | 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° | 30.8 | 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 |
---|---|---|---|---|
29.4 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
By formula: (Cl- • 2C3H8O) + C3H8O = (Cl- • 3C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.90 ± 0.50 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 12.5 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.1 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.30 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 4.7 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • C3H8O) + C3H8O = (Cl- • 2C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.70 ± 0.30 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 15.6 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.0 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.67 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 8.1 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 7C3H8O) + C3H8O = (Cl- • 8C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.9 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31. | cal/mol*K | N/A | Hiraoka and Mizuse, 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.6 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B |
By formula: I- + C3H8O = (I- • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.10 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrH° | 12.2 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.1 | cal/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.33 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 6.5 ± 1.0 | kcal/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; 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 |
+
= C3H8BrO-
By formula: Br- + C3H8O = C3H8BrO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.40 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.35 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
ΔrG° | 9.2 ± 2.0 | kcal/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
By formula: Na+ + C3H8O = (Na+ • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.0 ± 1.0 | kcal/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 27.1 ± 1.1 | kcal/mol | CIDT | Rodgers and Armentrout, 1999 | RCD |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
20.4 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
0.0 | 0. | CIDT | Rodgers and Armentrout, 1999 | RCD |
By formula: (Cl- • 3C3H8O) + C3H8O = (Cl- • 4C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.9 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.7 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.3 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 4C3H8O) + C3H8O = (Cl- • 5C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.6 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.5 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.4 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 5C3H8O) + C3H8O = (Cl- • 6C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.3 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.1 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.0 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: (Cl- • 6C3H8O) + C3H8O = (Cl- • 7C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.1 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.3 | cal/mol*K | PHPMS | Hiraoka and Mizuse, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.7 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
By formula: CH3S- + C3H8O = (CH3S- • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.10 ± 0.20 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.1 | cal/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.20 ± 0.80 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
+ 2
= C6H16FO2-
By formula: F- + 2C3H8O = C6H16FO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20.80 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.26 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+
= C9H13OS-
By formula: C6H5S- + C3H8O = C9H13OS-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.00 ± 0.10 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.30 ± 0.40 | kcal/mol | TDAs | Sieck and Meot-ner, 1989 | gas phase; B |
+ 3
= C9H24FO3-
By formula: F- + 3C3H8O = C9H24FO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.60 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.36 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 2
= C6H16IO2-
By formula: I- + 2C3H8O = C6H16IO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.00 ± 0.30 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.65 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 2
= C6H16BrO2-
By formula: Br- + 2C3H8O = C6H16BrO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.30 ± 0.20 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.44 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
+ 3
= C9H24IO3-
By formula: I- + 3C3H8O = C9H24IO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.50 ± 0.70 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.54 | kcal/mol | TDAs | Bogdanov, Peschke, et al., 1999 | gas phase; B |
By formula: C4H8 + C3H8O = C7H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -5.47 ± 0.31 | kcal/mol | Eqk | Calderon, Tejero, et al., 1997 | liquid phase; ALS |
ΔrH° | -5.19 ± 0.38 | kcal/mol | Cm | Sola, Pericas, et al., 1997 | liquid phase; ALS |
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 |
+
= C3H7D8FO-
By formula: F- + C3H8O = C3H7D8FO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 24.3 ± 2.0 | kcal/mol | IMRE | Wilkinson, Szulejko, et al., 1992 | gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B |
By formula: Mg+ + C3H8O = (Mg+ • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65. ± 5. | kcal/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: C5H10O2 + H2O = C2H4O2 + C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.54 ± 0.05 | kcal/mol | Cm | Wadso, 1958 | liquid phase; Heat of Hydrolysis; ALS |
By formula: C3H8O + C2HCl3O = 2,2,2-trichloro-1-isopropoxyethanol
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -9.95 | kcal/mol | Eqk | Jensen and Pedersen, 1971 | liquid phase; solvent: Heptane; ALS |
By formula: C6H12O + C3H6O = C6H10O + C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 2.4 ± 0.45 | kcal/mol | Eqk | Fedoseenko, Yursha, et al., 1983 | gas phase; At 503 K; ALS |
+
= C5H8Cl2F2O
By formula: C3H8O + C2Cl2F2 = C5H8Cl2F2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -43.7 ± 0.3 | kcal/mol | Eqk | Kennedy, Lacher, et al., 1969 | gas phase; ALS |
By formula: C6H10O + C3H8O = C6H12O + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.4 ± 0.45 | kcal/mol | Eqk | Kabo, Yursha, et al., 1988 | gas phase; ALS |
By formula: C3H8O + HNO3 = C3H7NO3 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -5.59 | kcal/mol | Eqk | Rubtsov, 1986 | liquid phase; ALS |
By formula: C2H2O + C3H8O = C5H10O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -35.91 | kcal/mol | Cm | Rice and Greenberg, 1934 | liquid phase; ALS |
By formula: Li+ + C3H8O = (Li+ • C3H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.3 ± 1.9 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (40 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- GAS (VAPOR); PERKIN-ELMER 21 (GRATING); DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, 10% IN CS2 FOR 1333-400 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | VERIFINN |
NIST MS number | 289584 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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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Green J.H.S.,
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Parks and Kelley, 1925
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Katayama, 1962
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Ginnings and Corruccini, 1948
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Some physical properties of mixtures of certain organic liquids,
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Parks, Kelley, et al., 1929
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Ogimachi, Corcoran, et al., 1961
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Ambrose and Townsend, 1963
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Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid 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 Vc Critical volume 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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