Toluene

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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), 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
Δfgas50.1 ± 1.1kJ/molReviewRoux, Temprado, et al., 2008There 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
Δfgas50.00 ± 0.63kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Δfgas48.0kJ/molN/ASchmidlin, 1906Value 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
69.85200.Draeger, 1985Recommended 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
94.68273.15
103.7 ± 0.4298.15
104.4300.
139.9400.
170.8500.
196.2600.
217.0700.
234.3800.
248.9900.
261.21000.
271.81100.
280.81200.
288.51300.
295.21400.
301.01500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
130.08 ± 0.26371.20Scott D.W., 1962Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Taylor W.J., 1946.; GT
140.2390.
137.2 ± 1.3393.
138.87 ± 0.27396.20
146.4410.
149.16 ± 0.30427.20
149.4 ± 1.7428.
160.33 ± 0.32462.20
159.0 ± 1.7463.
171.46 ± 0.34500.20

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), 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
Δfliquid12. ± 1.1kJ/molReviewRoux, Temprado, et al., 2008There 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
Δfliquid12.0 ± 0.63kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Δfliquid  CcbSchmidlin, 1906uncertain value: 10. kJ/mol; Undetermine error; ALS
Quantity Value Units Method Reference Comment
Δcliquid-3920. ± 20.kJ/molAVGN/AAverage of 5 out of 6 values; Individual data points
Quantity Value Units Method Reference Comment
liquid220.96J/mol*KN/AScott, Guthrie, et al., 1962DH
liquid219.2J/mol*KN/AKelley, 1929DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
157.09298.15Grolier, Roux-Desgranges, et al., 1993DH
155.96298.15Shiohama, Ogawa, et al., 1988DH
159.9303.15Reddy, 1986T = 303.15, 313.15 K.; DH
157.08298.15Roux-Dexgranges, Grolier, et al., 1986DH
158.70298.15Tardajos, Aicart, et al., 1986DH
158.7298.15Stephens and Olson, 1984T = 266 to 318 K. Cp given as 0.4117 cal g-1 C-1.; DH
157.0298.15Grolier, Inglese, et al., 1982DH
157.15298.15Wilhelm, Faradjzadeh, et al., 1982DH
156.0293.15Atalla, El-Sharkawy, et al., 1981DH
157.0294.71Andolenko and Grigor'ev, 1979T = 293 to 373 K. Unsoothed experimental datum given as 1.704 KJ/kg*K.; DH
157.057298.15Fortier and Benson, 1979DH
157.081298.15Fortier and Benson, 1977DH
156.94298.15Wilhelm, Grolier, et al., 1977DH
157.026298.15Fortier and Benson, 1976DH
156.99298.15Holzhauer and Ziegler, 1975T = 165 to 312 K. Cp = 187.43814 - 0.73026493T + 0.0029613602T2 - 2.8661704x10-6T3 J/mol*K.; DH
158.4298.15Pedersen, Kay, et al., 1975T = 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
156.8298.15Rajagopal and Subrahmanyam, 1974T = 298.15 to 323.15 K.; DH
156.5298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
158.6293.Rastorguev and Ganiev, 1967T = 293 to 373 K.; DH
157.33298.711Hwa and Ziegler, 1966T = 181 to 304 K. Unsmoothed experimental datum.; DH
157.23298.15Scott, Guthrie, et al., 1962T = 10 to 360 K.; DH
166.9324.Swietoslawski and Zielenkiewicz, 1958Mean value 21 to 81 C.; DH
140.295.Tschamler, 1948DH
158.6298.Kurbatov, 1947T = -76 to 60 C, mean Cp, four temperatures.; DH
156.9298.1Zhdanov, 1941T = 5 to 47 C.; DH
157.07298.2Burlew, 1940T = 281 to 383 K.; DH
156.5298.Vold, 1937DH
142.7227.8Aoyama and Kanda, 1935T = 78 to 228 K. Value is unsmoothed experimental datum.; DH
156.5298.1Richards and Wallace, 1932T = 293 to 333 K.; DH
161.9298.15Smith and Andrews, 1931T = 102 to 299 K. Value is unsmoothed experimental datum.; DH
153.0928.444Kelley, 1929T = 14 to 284 K. Value is unsmoothed experimental datum.; DH
151.0293.2Williams and Daniels, 1925T = 20 to 60 C.; DH
153.6303.Willams and Daniels, 1924T = 303 to 343 K. Equation only.; DH
158.2298.von Reis, 1881T = 292 to 390 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), 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
Tboil383.8 ± 0.2KAVGN/AAverage of 110 out of 132 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.1 ± 0.6KAVGN/AAverage of 24 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.15KN/AScott, Guthrie, et al., 1962, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple178.00KN/AZiegler and Andrews, 1942Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple177.9KN/AStull, 1937Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple177.95KN/AKelley, 1929, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc593. ± 2.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Pc41. ± 1.barAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.316l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
ρc3.17 ± 0.010mol/lN/ATsonopoulos and Ambrose, 1995 
ρc3.16mol/lN/AChirico and Steele, 1994Uncertainty assigned by TRC = 0.04 mol/l; TRC
ρc3.15mol/lN/AGoodwin, 1989Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc3.16mol/lN/ASteele, Chirico, et al., 1988Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc3.162mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap37. ± 3.kJ/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δsub43.1kJ/molBLenchitz and Velicky, 1970AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
287.70.020Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
33.18383.8N/AMajer and Svoboda, 1985 
35.7346.N/ALee and Holder, 1993Based on data from 331. to 496. K.; AC
40.6264.AStephenson and Malanowski, 1987Based on data from 210. to 279. K.; AC
34.4398.AStephenson and Malanowski, 1987Based on data from 383. to 445. K.; AC
33.2455.AStephenson and Malanowski, 1987Based on data from 440. to 531. K.; AC
33.3545.AStephenson and Malanowski, 1987Based on data from 530. to 592. K.; AC
38.9284.AStephenson and Malanowski, 1987Based on data from 273. to 295. K.; AC
37.0323.N/AStephenson and Malanowski, 1987Based on data from 308. to 386. K. See also Forziati, Norris, et al., 1949.; AC
33.5 ± 0.1380.CNatarajan and Viswanath, 1985AC
32.1 ± 0.1403.CNatarajan and Viswanath, 1985AC
29.4 ± 0.1441.CNatarajan and Viswanath, 1985AC
27.1 ± 0.1470.CNatarajan and Viswanath, 1985AC
24.0 ± 0.1505.CNatarajan and Viswanath, 1985AC
35.4333.N/AEubank, Cediel, et al., 1984AC
33.4373.N/AEubank, Cediel, et al., 1984AC
31.4413.N/AEubank, Cediel, et al., 1984AC
28.4453.N/AEubank, Cediel, et al., 1984AC
24.0493.N/AEubank, Cediel, et al., 1984AC
35.4360.N/ARivenq, 1975Based on data from 343. to 383. K.; AC
37.3318.N/AGaw and Swinton, 1968Based on data from 303. to 343. K.; AC
36.9303.N/AVan Ness, Soczek, et al., 1967Based on data from 288. to 348. K.; AC
35.65341.27VScott, Gutherie, et al., 1962low T and vapor flow calorimetry; ALS
37.8278.N/AMilazzo, 1956Based on data from 210. to 293. K.; AC
37.8301.N/AThomson, 1946Based on data from 286. to 362. K.; AC
37.0323.MMWillingham, Taylor, et al., 1945Based on data from 308. to 384. K.; AC
38.8288.N/APitzer and Scott, 1943Based 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 410.53.090.2774591.7Majer 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 297.894.236791426.448-45.957Besley and Bottomley, 1974Coefficents calculated by NIST from author's data.
303. to 343.4.082451346.382-53.508Gaw and Swinton, 1968, 2Coefficents calculated by NIST from author's data.
420.00 to 580.004.544361738.1230.394Ambrose, Broderick, et al., 1967Coefficents calculated by NIST from author's data.
308.52 to 384.664.078271343.943-53.773Williamham, Taylor, et al., 1945 
273. to 323.4.141571377.578-50.507Pitzer and Scott, 1943Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
6.636178.15Scott, Guthrie, et al., 1962DH
6.619177.95Kelley, 1929DH
6.548178.0Ziegler and Andrews, 1942, 2DH
6.61178.Domalski and Hearing, 1996See also Southard and Andrews, 1930.; AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
37.25178.15Scott, Guthrie, et al., 1962DH
37.20177.95Kelley, 1929DH
36.79178.0Ziegler and Andrews, 1942, 2DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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), 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- + Hydrogen cation = Toluene

By formula: C7H7- + H+ = C7H8

Quantity Value Units Method Reference Comment
Δr1599.7 ± 1.9kJ/molD-EAGunion, Gilles, et al., 1992gas phase; Kim, Wenthold, et al., 1999, with LN2 cooling of the ion, gives the same EA; B
Δr1593. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1587. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase; B
Δr1577. ± 15.kJ/molCIDTGraul and Squires, 1990gas phase; B
Δr1609. ± 30.kJ/molG+TSBohme and Young, 1971gas phase; B
Quantity Value Units Method Reference Comment
Δr1564. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1557. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase; B
Δr1579. ± 29.kJ/molIMRBBohme and Young, 1971gas phase; B

C3H9Si+ + Toluene = (C3H9Si+ • Toluene)

By formula: C3H9Si+ + C7H8 = (C3H9Si+ • C7H8)

Quantity Value Units Method Reference Comment
Δr119.kJ/molPHPMSStone and Stone, 1991gas phase; forms pi complex; M
Δr131.kJ/molPHPMSStone and Stone, 1991gas phase; toluene D8, forms pi complex; M
Δr111.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr146.J/mol*KN/AWojtyniak and Stone, 1986gas 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
43.1468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

Bromine anion + Toluene = (Bromine anion • Toluene)

By formula: Br- + C7H8 = (Br- • C7H8)

Quantity Value Units Method Reference Comment
Δr36. ± 7.5kJ/molIMREPaul and Kebarle, 1991gas 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
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr0.4 ± 4.2kJ/molIMREPaul and Kebarle, 1991gas 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
0.4423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

C4H9+ + Toluene = (C4H9+ • Toluene)

By formula: C4H9+ + C7H8 = (C4H9+ • C7H8)

Quantity Value Units Method Reference Comment
Δr120.kJ/molPHPMSStone and Stone, 1991gas phase; toluene D8, forms protonated t-butyltoluene; M
Δr122.kJ/molPHPMSStone and Stone, 1991gas phase; forms protomated t-butyltoluene; M
Quantity Value Units Method Reference Comment
Δr228.J/mol*KPHPMSStone and Stone, 1991gas phase; toluene D8, forms protonated t-butyltoluene; M
Δr228.J/mol*KPHPMSStone and Stone, 1991gas phase; forms protomated t-butyltoluene; M

C7H8+ + Toluene = (C7H8+ • Toluene)

By formula: C7H8+ + C7H8 = (C7H8+ • C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr60.7kJ/molMPIErnstberger, Krause, et al., 1990gas phase; M
Δr23.kJ/molPIRuhl, Bisling, et al., 1986gas phase; from vIP of perpendicular dimer; M
Δr66.9kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C6H7N+ + Toluene = (C6H7N+ • Toluene)

By formula: C6H7N+ + C7H8 = (C6H7N+ • C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr57.3kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr109.J/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C9H12+ + Toluene = (C9H12+ • Toluene)

By formula: C9H12+ + C7H8 = (C9H12+ • C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr50.2kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Nitric oxide anion + Toluene = (Nitric oxide anion • Toluene)

By formula: NO- + C7H8 = (NO- • C7H8)

Quantity Value Units Method Reference Comment
Δr185.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Hydrogen bromide + Benzene, (bromomethyl)- = Toluene + Bromine

By formula: HBr + C7H7Br = C7H8 + Br2

Quantity Value Units Method Reference Comment
Δr33.9 ± 4.2kJ/molEqkBenson and Buss, 1957gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 33. ± 4. kJ/mol; ALS

Chlorine anion + Toluene = (Chlorine anion • Toluene)

By formula: Cl- + C7H8 = (Cl- • C7H8)

Quantity Value Units Method Reference Comment
Δr16.7kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
17.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Hydrogen iodide + Benzene, (iodomethyl)- = Toluene + Iodine

By formula: HI + C7H7I = C7H8 + I2

Quantity Value Units Method Reference Comment
Δr-33. ± 4.6kJ/molCmGraham, Nichol, et al., 1955liquid phase; solvent: p-Xylene; ALS

Benzene, (bromomethyl)- + 0.5Hydrogen = Toluene + 0.5Bromine

By formula: C7H7Br + 0.5H2 = C7H8 + 0.5Br2

Quantity Value Units Method Reference Comment
Δr-4. ± 2.kJ/molChydAshcroft, Carson, et al., 1963liquid phase; ALS

Iodide + Toluene = (Iodide • Toluene)

By formula: I- + C7H8 = (I- • C7H8)

Quantity Value Units Method Reference Comment
Δr46.0 ± 4.2kJ/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

5-Methylene 1,3-cyclohexadiene = Toluene

By formula: C7H8 = C7H8

Quantity Value Units Method Reference Comment
Δr-100. ± 10.kJ/molCmBartmess and Griffith, 1990gas phase; Gas phase acidity; ALS

Benzene, (iodomethyl)- = Toluene + 0.5Iodine

By formula: C7H7I = C7H8 + 0.5I2

Quantity Value Units Method Reference Comment
Δr-41. ± 2.kJ/molChydAshcroft, Carson, et al., 1963liquid phase; ALS

(Lithium ion (1+) • Toluene) + Toluene = (Lithium ion (1+) • 2Toluene)

By formula: (Li+ • C7H8) + C7H8 = (Li+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr116. ± 3.kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Sodium ion (1+) • Toluene) + Toluene = (Sodium ion (1+) • 2Toluene)

By formula: (Na+ • C7H8) + C7H8 = (Na+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr87. ± 2.kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Cesium ion (1+) • Toluene) + Toluene = (Cesium ion (1+) • 2Toluene)

By formula: (Cs+ • C7H8) + C7H8 = (Cs+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr61.5 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Rubidium ion (1+) • Toluene) + Toluene = (Rubidium ion (1+) • 2Toluene)

By formula: (Rb+ • C7H8) + C7H8 = (Rb+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr67.8 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Potassium ion (1+) • Toluene) + Toluene = (Potassium ion (1+) • 2Toluene)

By formula: (K+ • C7H8) + C7H8 = (K+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr74.9 ± 4.6kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Chromium ion (1+) • Toluene) + Toluene = (Chromium ion (1+) • 2Toluene)

By formula: (Cr+ • C7H8) + C7H8 = (Cr+ • 2C7H8)

Quantity Value Units Method Reference Comment
Δr222. ± 38.kJ/molRAKLin and Dunbar, 1997RCD

Benzene, 1-methyl-3-(1-methylethyl)- + Benzene = Toluene + Benzene, (1-methylethyl)-

By formula: C10H14 + C6H6 = C7H8 + C9H12

Quantity Value Units Method Reference Comment
Δr0.0 ± 0.6kJ/molEqkTsvetkov, Rozhnov, et al., 1985liquid phase; ALS

Lithium ion (1+) + Toluene = (Lithium ion (1+) • Toluene)

By formula: Li+ + C7H8 = (Li+ • C7H8)

Quantity Value Units Method Reference Comment
Δr183. ± 17.kJ/molCIDTAmunugama and Rodgers, 2002RCD

Sodium ion (1+) + Toluene = (Sodium ion (1+) • Toluene)

By formula: Na+ + C7H8 = (Na+ • C7H8)

Quantity Value Units Method Reference Comment
Δr112. ± 3.kJ/molCIDTAmunugama and Rodgers, 2002RCD

Cesium ion (1+) + Toluene = (Cesium ion (1+) • Toluene)

By formula: Cs+ + C7H8 = (Cs+ • C7H8)

Quantity Value Units Method Reference Comment
Δr64.0 ± 4.6kJ/molCIDTAmunugama and Rodgers, 2002RCD

Rubidium ion (1+) + Toluene = (Rubidium ion (1+) • Toluene)

By formula: Rb+ + C7H8 = (Rb+ • C7H8)

Quantity Value Units Method Reference Comment
Δr71.1 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

Potassium ion (1+) + Toluene = (Potassium ion (1+) • Toluene)

By formula: K+ + C7H8 = (K+ • C7H8)

Quantity Value Units Method Reference Comment
Δr79.9 ± 5.0kJ/molCIDTAmunugama and Rodgers, 2002RCD

Chromium ion (1+) + Toluene = (Chromium ion (1+) • Toluene)

By formula: Cr+ + C7H8 = (Cr+ • C7H8)

Quantity Value Units Method Reference Comment
Δr176. ± 14.kJ/molRAKLin and Dunbar, 1997RCD

Henry's Law data

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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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.154000.LN/A 
0.184100.MN/A 
0.16 MN/A 
0.16 XN/AValue given here as cited in missing citation.
0.13 MN/A 
0.153400.MN/A 
0.16 XN/AValue given here as cited in missing citation.
0.16 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.145000.XN/A 
0.178400.XN/A 
0.153000.XN/A 
0.151900.XN/A 
0.153700.XLeighton and Calo, 1981 
0.15 LN/A 
0.154900.XN/A 
0.15 MMackay, Shiu, et al., 1979 
0.15 TMackay, Shiu, et al., 1979 
0.15 VN/A 
0.19 MN/A 
0.214600.MN/A 
0.15 XN/AValue given here as cited in missing citation.
0.175900.MN/A 
0.18 VBohon and Claussen, 1951 

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C7H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.828 ± 0.001eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)784.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity756.3kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
782.4Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
753.5Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.8276 ± 0.0006TELu, Eiden, et al., 1992LL
8.79PEKlasinc, Kovac, et al., 1983LBLHLM
8.80 ± 0.07EISelim and Helal, 1982LBLHLM
8.83PEKimura, Katsumata, et al., 1981LLK
8.82EIMcLoughlin, Morrison, et al., 1979LLK
8.82PETraeger and McLoughlin, 1978LLK
8.82PITraeger and McLoughlin, 1978LLK
8.82 ± 0.01EQLias and Ausloos, 1978LLK
8.84PEBock, Kaim, et al., 1978LLK
8.82PEBehan, Johnstone, et al., 1976LLK
8.81EIHoffman, 1974LLK
8.80PEMcLean, 1973LLK
8.78 ± 0.02PEMaier and Turner, 1973LLK
8.91CTSKobayashi, Kobayashi, et al., 1973LLK
8.8 ± 0.1EIGilbert, Leach, et al., 1973LLK
8.72PEDebies and Rabalais, 1973LLK
8.67EICooks, Bertrand, et al., 1973LLK
8.82PIStebbings and Taylor, 1972LLK
8.89 ± 0.03EIJohnstone and Mellon, 1972LLK
8.71CTSPitt, 1970RDSH
8.82PEDewar and Worley, 1969RDSH
8.80 ± 0.04EIBock, Seidl, et al., 1968RDSH
8.82 ± 0.02PIAkopyan and Vilesov, 1968RDSH
8.82PIBralsford, Harris, et al., 1960RDSH
8.82 ± 0.01PIWatanabe, 1954RDSH
8.82 ± 0.05SPrice and Walsh, 1947RDSH
8.82PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
8.85PEKobayashi, 1978Vertical value; LLK
9.00PEKlasinc, Novak, et al., 1978Vertical value; LLK
8.90 ± 0.03PEMarschner and Goetz, 1974Vertical value; LLK
8.82PEBischof, Dewar, et al., 1974Vertical value; LLK
8.85 ± 0.015PEKobayashi and Nagakura, 1972Vertical value; LLK
9.0 ± 0.03PEKlessinger, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+16.4 ± 0.2C2H2+HEITajima and Tsuchiya, 1973LLK
C5H5+16.7?EIHarrison, Haynes, et al., 1965RDSH
C6H5+13.70CH3EIHoffman, 1974LLK
C6H5+13.7 ± 0.1CH3EIMajer and Patrick, 1962RDSH
C7H7+10.94HTRPIHuang and Dunbar, 1991T = 0K; LL
C7H7+10.70 ± 0.09HEISelim and Helal, 1982LBLHLM
C7H7+10.71HEIMcLoughlin, Morrison, et al., 1979LLK
C7H7+10.71HPITraeger and McLoughlin, 1978LLK
C7H7+10.71 ± 0.03HTETraeger and McLoughlin, 1977LLK
C7H7+11.8HEIHoffman, 1974LLK
C7H7+11.55 ± 0.05HPIAkopyan and Vilesov, 1968RDSH
C7H7+11.7 ± 0.1HEINounou, 1966RDSH
C7H7+[C6H5CH2+]10.7 ± 0.1HPILifshitz, Gotkis, et al., 1993T = 298K; LL
C7H7+[C6H5CH2+]11.1 ± 0.1HPILifshitz, Gotkis, et al., 1993T = 0K; LL
C7H7+[C6H5CH2+]11.1HPILifshitz, Gotkis, et al., 1993, 2T = 0K; LL
C7H7+[C6H5CH2+]11.17 ± 0.10HPIPECOBombach, Dannacher, et al., 1983T = 0K; LBLHLM
C7H7+[C6H5CH2+]11.17 ± 0.10HPIPECOBombach, Dannacher, et al., 1983, 2T = 0K; LBLHLM
C7H7+[c-C7H7+]11.1 ± 0.1HPILifshitz, Gotkis, et al., 1993T = 0K; LL
C7H7+[c-C7H7+]10.7 ± 0.1HPILifshitz, Gotkis, et al., 1993T = 298K; LL
C7H7+[c-C7H7+]11.1HPILifshitz, Gotkis, et al., 1993, 2T = 0K; LL
C7H7+[c-C7H7+]10.52 ± 0.07HPIPECOBombach, Dannacher, et al., 1983T = 0K; LBLHLM
C7H7+[c-C7H7+]10.52 ± 0.10HPIPECOBombach, Dannacher, et al., 1983, 2T = 0K; LBLHLM

De-protonation reactions

C7H7- + Hydrogen cation = Toluene

By formula: C7H7- + H+ = C7H8

Quantity Value Units Method Reference Comment
Δr1599.7 ± 1.9kJ/molD-EAGunion, Gilles, et al., 1992gas phase; Kim, Wenthold, et al., 1999, with LN2 cooling of the ion, gives the same EA; B
Δr1593. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1587. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase; B
Δr1577. ± 15.kJ/molCIDTGraul and Squires, 1990gas phase; B
Δr1609. ± 30.kJ/molG+TSBohme and Young, 1971gas phase; B
Quantity Value Units Method Reference Comment
Δr1564. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1557. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase; B
Δr1579. ± 29.kJ/molIMRBBohme and Young, 1971gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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


Mass spectrum (electron ionization)

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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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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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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, Henry's Law data, Gas phase ion energetics 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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