Toluene
- Formula: C7H8
- Molecular weight: 92.1384
- IUPAC Standard InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
- CAS Registry Number: 108-88-3
- 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: Benzene, methyl; Methacide; Methylbenzene; Methylbenzol; Phenylmethane; Antisal 1a; Toluol; Methane, phenyl-; NCI-C07272; Tolueen; Toluen; Toluolo; Rcra waste number U220; Tolu-sol; UN 1294; Dracyl; Monomethyl benzene; CP 25; NSC 406333; methylbenzene (toluene)
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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), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
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 | 50.1 ± 1.1 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°gas | 50.00 ± 0.63 | kJ/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
ΔfH°gas | 48.0 | kJ/mol | N/A | Schmidlin, 1906 | Value computed using ΔfHliquid° value of 10.0 kj/mol from Schmidlin, 1906 and ΔvapH° value of 38.0 kj/mol from Prosen, Gilmont, et al., 1945.; DRB |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
69.85 | 200. | Draeger, 1985 | Recommended values agree better with experimental heat capacities than results of calculation [ Chao J., 1984]. All other statistically calculated values [ Pitzer K.S., 1943, Taylor W.J., 1946, Scott D.W., 1962] are in close agreement with selected ones, except for high temperatures.; GT |
94.68 | 273.15 | ||
103.7 ± 0.4 | 298.15 | ||
104.4 | 300. | ||
139.9 | 400. | ||
170.8 | 500. | ||
196.2 | 600. | ||
217.0 | 700. | ||
234.3 | 800. | ||
248.9 | 900. | ||
261.2 | 1000. | ||
271.8 | 1100. | ||
280.8 | 1200. | ||
288.5 | 1300. | ||
295.2 | 1400. | ||
301.0 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
130.08 ± 0.26 | 371.20 | Scott D.W., 1962 | Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Taylor W.J., 1946.; GT |
140.2 | 390. | ||
137.2 ± 1.3 | 393. | ||
138.87 ± 0.27 | 396.20 | ||
146.4 | 410. | ||
149.16 ± 0.30 | 427.20 | ||
149.4 ± 1.7 | 428. | ||
160.33 ± 0.32 | 462.20 | ||
159.0 ± 1.7 | 463. | ||
171.46 ± 0.34 | 500.20 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
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 | 12. ± 1.1 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°liquid | 12.0 ± 0.63 | kJ/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
ΔfH°liquid | Ccb | Schmidlin, 1906 | uncertain value: 10. kJ/mol; Undetermine error; ALS | ||
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -3920. ± 20. | kJ/mol | AVG | N/A | Average of 5 out of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 220.96 | J/mol*K | N/A | Scott, Guthrie, et al., 1962 | DH |
S°liquid | 219.2 | J/mol*K | N/A | Kelley, 1929 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
157.09 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
155.96 | 298.15 | Shiohama, Ogawa, et al., 1988 | DH |
159.9 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
157.08 | 298.15 | Roux-Dexgranges, Grolier, et al., 1986 | DH |
158.70 | 298.15 | Tardajos, Aicart, et al., 1986 | DH |
158.7 | 298.15 | Stephens and Olson, 1984 | T = 266 to 318 K. Cp given as 0.4117 cal g-1 C-1.; DH |
157.0 | 298.15 | Grolier, Inglese, et al., 1982 | DH |
157.15 | 298.15 | Wilhelm, Faradjzadeh, et al., 1982 | DH |
156.0 | 293.15 | Atalla, El-Sharkawy, et al., 1981 | DH |
157.0 | 294.71 | Andolenko and Grigor'ev, 1979 | T = 293 to 373 K. Unsoothed experimental datum given as 1.704 KJ/kg*K.; DH |
157.057 | 298.15 | Fortier and Benson, 1979 | DH |
157.081 | 298.15 | Fortier and Benson, 1977 | DH |
156.94 | 298.15 | Wilhelm, Grolier, et al., 1977 | DH |
157.026 | 298.15 | Fortier and Benson, 1976 | DH |
156.99 | 298.15 | Holzhauer and Ziegler, 1975 | T = 165 to 312 K. Cp = 187.43814 - 0.73026493T + 0.0029613602T2 - 2.8661704x10-6T3 J/mol*K.; DH |
158.4 | 298.15 | Pedersen, Kay, et al., 1975 | T = 298 to 348 K. Cp(liq) = 154.73 + 0.0981(T/K-273.15) + 0.001949(T/K-273.15)2 J/mol*K (298 to 348 K).; DH |
156.8 | 298.15 | Rajagopal and Subrahmanyam, 1974 | T = 298.15 to 323.15 K.; DH |
156.5 | 298. | Deshpande and Bhatagadde, 1971 | T = 298 to 318 K.; DH |
158.6 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 373 K.; DH |
157.33 | 298.711 | Hwa and Ziegler, 1966 | T = 181 to 304 K. Unsmoothed experimental datum.; DH |
157.23 | 298.15 | Scott, Guthrie, et al., 1962 | T = 10 to 360 K.; DH |
166.9 | 324. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 21 to 81 C.; DH |
140. | 295. | Tschamler, 1948 | DH |
158.6 | 298. | Kurbatov, 1947 | T = -76 to 60 C, mean Cp, four temperatures.; DH |
156.9 | 298.1 | Zhdanov, 1941 | T = 5 to 47 C.; DH |
157.07 | 298.2 | Burlew, 1940 | T = 281 to 383 K.; DH |
156.5 | 298. | Vold, 1937 | DH |
142.7 | 227.8 | Aoyama and Kanda, 1935 | T = 78 to 228 K. Value is unsmoothed experimental datum.; DH |
156.5 | 298.1 | Richards and Wallace, 1932 | T = 293 to 333 K.; DH |
161.9 | 298.15 | Smith and Andrews, 1931 | T = 102 to 299 K. Value is unsmoothed experimental datum.; DH |
153.09 | 28.444 | Kelley, 1929 | T = 14 to 284 K. Value is unsmoothed experimental datum.; DH |
151.0 | 293.2 | Williams and Daniels, 1925 | T = 20 to 60 C.; DH |
153.6 | 303. | Willams and Daniels, 1924 | T = 303 to 343 K. Equation only.; DH |
158.2 | 298. | von Reis, 1881 | T = 292 to 390 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 383.8 ± 0.2 | K | AVG | N/A | Average of 110 out of 132 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 178.1 ± 0.6 | K | AVG | N/A | Average of 24 out of 25 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 178.15 | K | N/A | Scott, Guthrie, et al., 1962, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 178.00 | K | N/A | Ziegler and Andrews, 1942 | Uncertainty assigned by TRC = 0.2 K; TRC |
Ttriple | 177.9 | K | N/A | Stull, 1937 | Uncertainty assigned by TRC = 0.2 K; TRC |
Ttriple | 177.95 | K | N/A | Kelley, 1929, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 593. ± 2. | K | AVG | N/A | Average of 20 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 41. ± 1. | bar | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.316 | l/mol | N/A | Tsonopoulos and Ambrose, 1995 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.17 ± 0.010 | mol/l | N/A | Tsonopoulos and Ambrose, 1995 | |
ρc | 3.16 | mol/l | N/A | Chirico and Steele, 1994 | Uncertainty assigned by TRC = 0.04 mol/l; TRC |
ρc | 3.15 | mol/l | N/A | Goodwin, 1989 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
ρc | 3.16 | mol/l | N/A | Steele, Chirico, et al., 1988 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
ρc | 3.162 | mol/l | N/A | Simon, 1957 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 37. ± 3. | kJ/mol | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 43.1 | kJ/mol | B | Lenchitz and Velicky, 1970 | AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
287.7 | 0.020 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
33.18 | 383.8 | N/A | Majer and Svoboda, 1985 | |
35.7 | 346. | N/A | Lee and Holder, 1993 | Based on data from 331. to 496. K.; AC |
40.6 | 264. | A | Stephenson and Malanowski, 1987 | Based on data from 210. to 279. K.; AC |
34.4 | 398. | A | Stephenson and Malanowski, 1987 | Based on data from 383. to 445. K.; AC |
33.2 | 455. | A | Stephenson and Malanowski, 1987 | Based on data from 440. to 531. K.; AC |
33.3 | 545. | A | Stephenson and Malanowski, 1987 | Based on data from 530. to 592. K.; AC |
38.9 | 284. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 295. K.; AC |
37.0 | 323. | N/A | Stephenson and Malanowski, 1987 | Based on data from 308. to 386. K. See also Forziati, Norris, et al., 1949.; AC |
33.5 ± 0.1 | 380. | C | Natarajan and Viswanath, 1985 | AC |
32.1 ± 0.1 | 403. | C | Natarajan and Viswanath, 1985 | AC |
29.4 ± 0.1 | 441. | C | Natarajan and Viswanath, 1985 | AC |
27.1 ± 0.1 | 470. | C | Natarajan and Viswanath, 1985 | AC |
24.0 ± 0.1 | 505. | C | Natarajan and Viswanath, 1985 | AC |
35.4 | 333. | N/A | Eubank, Cediel, et al., 1984 | AC |
33.4 | 373. | N/A | Eubank, Cediel, et al., 1984 | AC |
31.4 | 413. | N/A | Eubank, Cediel, et al., 1984 | AC |
28.4 | 453. | N/A | Eubank, Cediel, et al., 1984 | AC |
24.0 | 493. | N/A | Eubank, Cediel, et al., 1984 | AC |
35.4 | 360. | N/A | Rivenq, 1975 | Based on data from 343. to 383. K.; AC |
37.3 | 318. | N/A | Gaw and Swinton, 1968 | Based on data from 303. to 343. K.; AC |
36.9 | 303. | N/A | Van Ness, Soczek, et al., 1967 | Based on data from 288. to 348. K.; AC |
35.65 | 341.27 | V | Scott, Gutherie, et al., 1962 | low T and vapor flow calorimetry; ALS |
37.8 | 278. | N/A | Milazzo, 1956 | Based on data from 210. to 293. K.; AC |
37.8 | 301. | N/A | Thomson, 1946 | Based on data from 286. to 362. K.; AC |
37.0 | 323. | MM | Willingham, Taylor, et al., 1945 | Based on data from 308. to 384. K.; AC |
38.8 | 288. | N/A | Pitzer and Scott, 1943 | Based on data from 273. to 323. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 410. | 53.09 | 0.2774 | 591.7 | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
273.13 to 297.89 | 4.23679 | 1426.448 | -45.957 | Besley and Bottomley, 1974 | Coefficents calculated by NIST from author's data. |
303. to 343. | 4.08245 | 1346.382 | -53.508 | Gaw and Swinton, 1968, 2 | Coefficents calculated by NIST from author's data. |
420.00 to 580.00 | 4.54436 | 1738.123 | 0.394 | Ambrose, Broderick, et al., 1967 | Coefficents calculated by NIST from author's data. |
308.52 to 384.66 | 4.07827 | 1343.943 | -53.773 | Williamham, Taylor, et al., 1945 | |
273. to 323. | 4.14157 | 1377.578 | -50.507 | Pitzer and Scott, 1943 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.636 | 178.15 | Scott, Guthrie, et al., 1962 | DH |
6.619 | 177.95 | Kelley, 1929 | DH |
6.548 | 178.0 | Ziegler and Andrews, 1942, 2 | DH |
6.61 | 178. | Domalski and Hearing, 1996 | See also Southard and Andrews, 1930.; AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
37.25 | 178.15 | Scott, Guthrie, et al., 1962 | DH |
37.20 | 177.95 | Kelley, 1929 | DH |
36.79 | 178.0 | Ziegler and Andrews, 1942, 2 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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
C7H7- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1599.7 ± 1.9 | kJ/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase; Kim, Wenthold, et al., 1999, with LN2 cooling of the ion, gives the same EA; B |
ΔrH° | 1593. ± 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° | 1587. ± 8.8 | kJ/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase; B |
ΔrH° | 1577. ± 15. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 1609. ± 30. | kJ/mol | G+TS | Bohme and Young, 1971 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1564. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1557. ± 8.4 | kJ/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase; B |
ΔrG° | 1579. ± 29. | kJ/mol | IMRB | Bohme and Young, 1971 | gas phase; B |
By formula: C3H9Si+ + C7H8 = (C3H9Si+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 119. | kJ/mol | PHPMS | Stone and Stone, 1991 | gas phase; forms pi complex; M |
ΔrH° | 131. | kJ/mol | PHPMS | Stone and Stone, 1991 | gas phase; toluene D8, forms pi complex; M |
ΔrH° | 111. | kJ/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 146. | J/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
43.1 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M |
By formula: Br- + C7H8 = (Br- • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36. ± 7.5 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.4 ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
0.4 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C4H9+ + C7H8 = (C4H9+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 120. | kJ/mol | PHPMS | Stone and Stone, 1991 | gas phase; toluene D8, forms protonated t-butyltoluene; M |
ΔrH° | 122. | kJ/mol | PHPMS | Stone and Stone, 1991 | gas phase; forms protomated t-butyltoluene; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 228. | J/mol*K | PHPMS | Stone and Stone, 1991 | gas phase; toluene D8, forms protonated t-butyltoluene; M |
ΔrS° | 228. | J/mol*K | PHPMS | Stone and Stone, 1991 | gas phase; forms protomated t-butyltoluene; M |
By formula: C7H8+ + C7H8 = (C7H8+ • C7H8)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.7 | kJ/mol | MPI | Ernstberger, Krause, et al., 1990 | gas phase; M |
ΔrH° | 23. | kJ/mol | PI | Ruhl, Bisling, et al., 1986 | gas phase; from vIP of perpendicular dimer; M |
ΔrH° | 66.9 | kJ/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C6H7N+ + C7H8 = (C6H7N+ • C7H8)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 57.3 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 109. | J/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C9H12+ + C7H8 = (C9H12+ • C7H8)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.2 | kJ/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: NO- + C7H8 = (NO- • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 185. | kJ/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: HBr + C7H7Br = C7H8 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33.9 ± 4.2 | kJ/mol | Eqk | Benson and Buss, 1957 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 33. ± 4. kJ/mol; ALS |
By formula: Cl- + C7H8 = (Cl- • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 16.7 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
17. | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: HI + C7H7I = C7H8 + I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -33. ± 4.6 | kJ/mol | Cm | Graham, Nichol, et al., 1955 | liquid phase; solvent: p-Xylene; ALS |
By formula: C7H7Br + 0.5H2 = C7H8 + 0.5Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -4. ± 2. | kJ/mol | Chyd | Ashcroft, Carson, et al., 1963 | liquid phase; ALS |
By formula: I- + C7H8 = (I- • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.0 ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
By formula: C7H8 = C7H8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -100. ± 10. | kJ/mol | Cm | Bartmess and Griffith, 1990 | gas phase; Gas phase acidity; ALS |
By formula: C7H7I = C7H8 + 0.5I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -41. ± 2. | kJ/mol | Chyd | Ashcroft, Carson, et al., 1963 | liquid phase; ALS |
By formula: (Li+ • C7H8) + C7H8 = (Li+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 116. ± 3. | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: (Na+ • C7H8) + C7H8 = (Na+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 87. ± 2. | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: (Cs+ • C7H8) + C7H8 = (Cs+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 ± 4.2 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: (Rb+ • C7H8) + C7H8 = (Rb+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67.8 ± 4.2 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: (K+ • C7H8) + C7H8 = (K+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.9 ± 4.6 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: (Cr+ • C7H8) + C7H8 = (Cr+ • 2C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 222. ± 38. | kJ/mol | RAK | Lin and Dunbar, 1997 | RCD |
By formula: C10H14 + C6H6 = C7H8 + C9H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.0 ± 0.6 | kJ/mol | Eqk | Tsvetkov, Rozhnov, et al., 1985 | liquid phase; ALS |
By formula: Li+ + C7H8 = (Li+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 183. ± 17. | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: Na+ + C7H8 = (Na+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 112. ± 3. | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: Cs+ + C7H8 = (Cs+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 64.0 ± 4.6 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: Rb+ + C7H8 = (Rb+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 71.1 ± 4.2 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: K+ + C7H8 = (K+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 79.9 ± 5.0 | kJ/mol | CIDT | Amunugama and Rodgers, 2002 | RCD |
By formula: Cr+ + C7H8 = (Cr+ • C7H8)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 176. ± 14. | kJ/mol | RAK | Lin and Dunbar, 1997 | RCD |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (20 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- LIQUID; PERKIN-ELMER; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1330 AND 10% IN CS2 FOR 1330-450 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, UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 67 |
NIST MS number | 227551 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, 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 by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Source | Ramart-Lucas and Bertucat, 1951 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 415 |
Instrument | n.i.g. |
Melting point | -94.9 |
Boiling point | 110.6 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
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 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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