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p-Xylene

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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, Ion clustering 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas4.29 ± 0.24kcal/molCcbProsen, Johnson, et al., 1946ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.6850.Chao J., 1986Among the known statistically calculated values [ Pitzer K.S., 1943, Taylor W.J., 1946, Draeger J.A., 1981, Draeger, 1985], the recommended S(T) and Cp(T) values are in best agreement with the experimental data. With the exception of [ Draeger J.A., 1981], all calculations agree within 1.2 J/mol*K for S(T) and Cp(T). Discrepancy with Cp(1000 K) calculated by [ Draeger J.A., 1981] amounts to 4.7 J/mol*K.; GT
13.14100.
16.68150.
20.79200.
27.65273.15
30.11298.15
30.31300.
40.01400.
48.59500.
55.74600.
61.69700.
66.66800.
70.84900.
74.431000.
77.491100.
80.111200.
82.391300.
84.321400.
86.021500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
39.00 ± 0.40393.Hossenlopp I.A., 1981Please also see Pitzer K.S., 1943, Taylor W.J., 1946.; GT
39.799 ± 0.079398.15
42.022 ± 0.084423.15
42.60 ± 0.40428.
44.312 ± 0.088448.15
45.20 ± 0.40463.
46.408 ± 0.093473.15
48.499 ± 0.098498.15
50.45 ± 0.10523.15

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, Ion clustering 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
Deltafliquid-5.84 ± 0.24kcal/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1087.82 ± 0.12kcal/molCmCoops, Mulder, et al., 1946Reanalyzed by Cox and Pilcher, 1970, Original value = -1086.94 ± 0.12 kcal/mol; Corresponding «DELTA»fliquid = -6.16 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1088.16 ± 0.22kcal/molCcbProsen, Johnson, et al., 1946Corresponding «DELTA»fliquid = -5.82 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1087.9kcal/molCcbRichards and Barry, 1915At 291 K; Corresponding «DELTA»fliquid = -6.09 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1091.3kcal/molCcbRichards and Jesse, 1910At 293 K; Corresponding «DELTA»fliquid = -2.70 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid59.0712cal/mol*KN/AMesserly, Finke, et al., 1988DH
liquid58.200cal/mol*KN/APitzer and Scott, 1943DH
liquid60.49cal/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 65.19 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
43.5514298.15Messerly, Finke, et al., 1988T = 10 to 400 K.; DH
43.893298.15Tardajos, Aicart, et al., 1986DH
43.4840298.15Fortier and Benson, 1979DH
43.48298.15Ott, Goates, et al., 1979T = 288.15 to 328.15 K.; DH
43.4498298.15Fortier and Benson, 1977DH
43.391298.15Wilhelm, Grolier, et al., 1977DH
43.43298.15Hyder Khan and Subrahmanyam, 1971T = 298; 313 K.; DH
47.49336.Swietoslawski and Zielenkiewicz, 1958Mean value 21 to 106 C.; DH
43.40298.Corruccini and Ginnings, 1947T = 273 to 573 K.; DH
44.19298.Kurbatov, 1947T = 15 to 132 C, mean Cp, three temperatures.; DH
43.920298.15Pitzer and Scott, 1943T = 14 to 360 K.; DH
43.09299.0Huffman, Parks, et al., 1930T = 92 to 299 K. Value is unsmoothed experimental datum.; DH
42.21303.Willams and Daniels, 1924T = 303 to 348 K. Equation only.; 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, Ion clustering 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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil411.4 ± 0.5KAVGN/AAverage of 59 out of 65 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus286.4 ± 0.2KAVGN/AAverage of 19 out of 22 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple286.400KN/AMesserly, Finke, et al., 1988, 2Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple286.3KN/AHuffman, Parks, et al., 1930, 2Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc617. ± 3.KAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Pc34. ± 2.atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.378l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
rhoc2.65 ± 0.02mol/lN/ATsonopoulos and Ambrose, 1995 
rhoc2.661mol/lN/AAkhundov and Imanov, 1970Uncertainty assigned by TRC = 0.05 mol/l; TRC
rhoc2.644mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.04 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap10. ± 1.kcal/molAVGN/AAverage of 14 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.525411.5N/AMajer and Svoboda, 1985 
9.63353.N/AHossenlopp and Archer, 1988AC
8.91426.AStephenson and Malanowski, 1987Based on data from 411. - 463. K.; AC
8.63475.AStephenson and Malanowski, 1987Based on data from 460. - 553. K.; AC
8.65566.AStephenson and Malanowski, 1987Based on data from 551. - 616. K.; AC
10.1301.IP,EBStephenson and Malanowski, 1987Based on data from 286. - 453. K. See also Osborn and Douslin, 1974.; AC
8.60 ± 0.02411.CNatarajan and Viswanath, 1985AC
8.25 ± 0.02436.CNatarajan and Viswanath, 1985AC
7.29 ± 0.02484.CNatarajan and Viswanath, 1985AC
5.90 ± 0.02540.CNatarajan and Viswanath, 1985AC
8.91395.N/ACastellari, Francesconi, et al., 1982Based on data from 380. - 410. K.; AC
9.94318.N/AGaw and Swinton, 1968Based on data from 303. - 343. K.; AC
9.58347.MMWillingham, Taylor, et al., 1945Based on data from 332. - 413. K. See also Forziati, Norris, et al., 1949.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 440.13.910.2768616.2Majer 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
286.43 - 452.384.139821474.403-55.377Osborn and Douslin, 1974Coefficents calculated by NIST from author's data.
420.00 - 600.004.503731788.91-13.902Ambrose, Broderick, et al., 1967Coefficents calculated by NIST from author's data.
331.44 - 412.444.105671450.688-58.16Williamham, Taylor, et al., 1945 
298. - 333.4.443181644.214-40.229Pitzer and Scott, 1943Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
14.2271.N/AStephenson and Malanowski, 1987Based on data from 247. - 286. K. See also Osborn and Douslin, 1974.; AC
14.5286.BHessler and Lichtenstein, 1986AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.091172286.405Messerly, Finke, et al., 1988DH
4.0870286.3Corruccini and Ginnings, 1947DH
4.0901286.39Pitzer and Scott, 1943DH
4.089286.3Domalski and Hearing, 1996AC
4.0471286.3Huffman, Parks, et al., 1930DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
14.29286.405Messerly, Finke, et al., 1988DH
14.28286.3Corruccini and Ginnings, 1947DH
14.28286.39Pitzer and Scott, 1943DH
14.13286.3Huffman, Parks, et al., 1930DH

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, Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
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

C3H9Si+ + p-Xylene = (C3H9Si+ bullet p-Xylene)

By formula: C3H9Si+ + C8H10 = (C3H9Si+ bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar28.2kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar35.1cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
11.8468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

C8H9- + Hydrogen cation = p-Xylene

By formula: C8H9- + H+ = C8H10

Quantity Value Units Method Reference Comment
Deltar381.9 ± 2.4kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar374.8 ± 2.3kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C6H7N+ + p-Xylene = (C6H7N+ bullet p-Xylene)

By formula: C6H7N+ + C8H10 = (C6H7N+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14.2kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.8322.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C8H10+ + p-Xylene = (C8H10+ bullet p-Xylene)

By formula: C8H10+ + C8H10 = (C8H10+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar15.6kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar32.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C9H12+ + p-Xylene = (C9H12+ bullet p-Xylene)

By formula: C9H12+ + C8H10 = (C9H12+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14.9kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Chlorine anion + p-Xylene = (Chlorine anion bullet p-Xylene)

By formula: Cl- + C8H10 = (Cl- bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar3.90kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.9300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

(Chromium ion (1+) bullet p-Xylene) + p-Xylene = (Chromium ion (1+) bullet 2p-Xylene)

By formula: (Cr+ bullet C8H10) + C8H10 = (Cr+ bullet 2C8H10)

Quantity Value Units Method Reference Comment
Deltar50.7 ± 6.9kcal/molRAKLin and Dunbar, 1997RCD

Chromium ion (1+) + p-Xylene = (Chromium ion (1+) bullet p-Xylene)

By formula: Cr+ + C8H10 = (Cr+ bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar43.0 ± 4.5kcal/molRAKLin and Dunbar, 1997RCD

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = 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
0.133800.LN/A 
0.174500.MN/A 
0.123000.XN/A 
0.16 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.125300.XN/A 
0.133500.XN/A 
0.14 LN/A 
0.16 VN/A 
0.235400.MN/A 
0.16 VBohon and Claussen, 1951 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

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

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

View reactions leading to C8H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.44 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)189.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity183.3kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Reference Comment
0.001519 ± 0.000087Hammer, Diri, et al., 2003B

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
189.7Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM
188.9 ± 0.26Fernandez, Jennings, et al., 1989T = 370 - 750K; Reference Sprot(CH3)2O = 16.5 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated; MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
183.3Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM
184.3 ± 0.33Fernandez, Jennings, et al., 1989T = 370 - 750K; Reference Sprot(CH3)2O = 16.5 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated; MM

Protonation entropy at 298K

Protonation entropy (cal/mol*K) Reference Comment
10.6Fernandez, Jennings, et al., 1989T = 370 - 750K; Reference Sprot(CH3)2O = 16.5 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.52 ± 0.01EQLias and Ausloos, 1978LLK
8.44PEBock, Kaim, et al., 1978LLK
8.80 ± 0.05EILoudon and Mazengo, 1974LLK
8.37 ± 0.02PEMaier and Turner, 1973LLK
8.52CTSKinoshita, 1962RDSH
8.445PIBralsford, Harris, et al., 1960RDSH
8.44 ± 0.02PIVilesov and Terenin, 1957RDSH
8.445 ± 0.015PIWatanabe, 1954RDSH
8.48SHammond, Price, et al., 1950RDSH
8.44PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
8.43PEKoenig, Tuttle, et al., 1974Vertical value; LLK
8.6 ± 0.03PEKlessinger, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+16.3 ± 0.2C2H2+CH3EITajima and Tsuchiya, 1973LLK
C7H7+11.5 ± 0.3?EIMcLafferty and Winkler, 1974LLK
C7H7+11.9 ± 0.2CH3EILoudon and Mazengo, 1974LLK
C7H7+11.05 ± 0.05CH3PIAkopyan and Vilesov, 1968RDSH
C7H7+11.3 ± 0.1CH3EINounou, 1966RDSH
C8H9+12.1 ± 0.2HEILoudon and Mazengo, 1974LLK
C8H9+11.35 ± 0.05HPIAkopyan and Vilesov, 1968RDSH
C8H9+11.9 ± 0.1HEITait, Shannon, et al., 1962RDSH

De-protonation reactions

C8H9- + Hydrogen cation = p-Xylene

By formula: C8H9- + H+ = C8H10

Quantity Value Units Method Reference Comment
Deltar381.9 ± 2.4kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar374.8 ± 2.3kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Ion clustering data

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), 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C3H9Si+ + p-Xylene = (C3H9Si+ bullet p-Xylene)

By formula: C3H9Si+ + C8H10 = (C3H9Si+ bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar28.2kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar35.1cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
11.8468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

C6H7N+ + p-Xylene = (C6H7N+ bullet p-Xylene)

By formula: C6H7N+ + C8H10 = (C6H7N+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14.2kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.8322.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C8H10+ + p-Xylene = (C8H10+ bullet p-Xylene)

By formula: C8H10+ + C8H10 = (C8H10+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar15.6kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar32.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C9H12+ + p-Xylene = (C9H12+ bullet p-Xylene)

By formula: C9H12+ + C8H10 = (C9H12+ bullet C8H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14.9kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Chlorine anion + p-Xylene = (Chlorine anion bullet p-Xylene)

By formula: Cl- + C8H10 = (Cl- bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar3.90kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.9300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Chromium ion (1+) + p-Xylene = (Chromium ion (1+) bullet p-Xylene)

By formula: Cr+ + C8H10 = (Cr+ bullet C8H10)

Quantity Value Units Method Reference Comment
Deltar43.0 ± 4.5kcal/molRAKLin and Dunbar, 1997RCD

(Chromium ion (1+) bullet p-Xylene) + p-Xylene = (Chromium ion (1+) bullet 2p-Xylene)

By formula: (Cr+ bullet C8H10) + C8H10 = (Cr+ bullet 2C8H10)

Quantity Value Units Method Reference Comment
Deltar50.7 ± 6.9kcal/molRAKLin and Dunbar, 1997RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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)

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, Ion clustering 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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Mass spectrum
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Owner NIST Mass Spectrometry Data Center
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Origin Japan AIST/NIMC Database- Spectrum MS-NW- 48
NIST MS number 228010

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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, Ion clustering 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.

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Pitzer K.S., 1943
Pitzer K.S., The thermodynamics and molecular structure of benzene and its methyl derivatives, J. Am. Chem. Soc., 1943, 65, 803-829. [all data]

Taylor W.J., 1946
Taylor W.J., Heats, equilibrium constants, and free energies of formation of the alkylbenzenes, J. Res. Nat. Bur. Stand., 1946, 37, 95-122. [all data]

Draeger J.A., 1981
Draeger J.A., Ideal gas thermodynamic properties of 1,4-dimethylbenzene, J. Chem. Phys., 1981, 74, 4748-4749. [all data]

Draeger, 1985
Draeger, J.A., The methylbenzenes II. Fundamental vibrational shifts, statistical thermodynamic functions, and properties of formation, J. Chem. Thermodyn., 1985, 17, 263-275. [all data]

Hossenlopp I.A., 1981
Hossenlopp I.A., Vapor heat capacities and enthalpies of vaporization of four aromatic and/or cycloalkane hydrocarbons, J. Chem. Thermodyn., 1981, 13, 423-428. [all data]

Coops, Mulder, et al., 1946
Coops, J.; Mulder, D.; Dienske, J.W.; Smittenberg, J., The heats of combustion of a number of hydrocarbons, Rec. Trav. Chim. Pays/Bas, 1946, 65, 128. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Richards and Barry, 1915
Richards, T.W.; Barry, F., The heats of combustion of aromatic hydrocarbons and hexamethylene, J. Am. Chem. Soc., 1915, 37, 993-1020. [all data]

Richards and Jesse, 1910
Richards, T.W.; Jesse, R.H., Jr., The heats of combustion of the octanes and xylenes, J. Am. Chem. Soc., 1910, 32, 268-298. [all data]

Messerly, Finke, et al., 1988
Messerly, J.F.; Finke, H.L.; Good, W.D.; Gammon, B.E., Condensed-phase heat capacities and derived thermodynamic properties for 1,4-dimethylbenzene, 1,2-diphenylethane, and 2,3-dimethylnaphthalene, J. Chem. Thermodynam., 1988, 20, 485-501. [all data]

Pitzer and Scott, 1943
Pitzer, K.S.; Scott, D.W., The thermodynamics and molecular structure of benzene and its methyl derivatives, J. Am. Chem. Soc., 1943, 65, 803-829. [all data]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Daniels, A.C., Thermal data on organic compounds. VII. The heat capacities, entropies and free energies of twelve aromatic hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1547-1558. [all data]

Tardajos, Aicart, et al., 1986
Tardajos, G.; Aicart, E.; Costas, M.; Patterson, D., Liquid structure and second-order mixing functions for benzene, toluene, and p-xylene with n-alkanes, J. Chem. Soc., Faraday Trans., 1986, 1 82, 2977-2987. [all data]

Fortier and Benson, 1979
Fortier, J.-L.; Benson, G.C., Heat capacities of some binary aromatic hydrocarbon mixtures containing benzene or toluene, J. Chem. Eng. Data, 1979, 24(1), 34-37. [all data]

Ott, Goates, et al., 1979
Ott, J.B.; Goates, J.R.; Grigg, R.B., Excess volumes, enthalpies, and Gibbs free energies for mixtures of benzenes + p-xylene, J. Chem. Thermodynam., 1979, 11, 1167-1173. [all data]

Fortier and Benson, 1977
Fortier, J.-L.; Benson, G.C., Excess heat capacities of binary mixtures of tetrachloromethane witlh some aromatic liquids at 298.15 K, J. Chem. Thermodynam., 1977, 9, 1181-1188. [all data]

Wilhelm, Grolier, et al., 1977
Wilhelm, E.; Grolier, J.-P.E.; Karbalai Ghassemi, M.H., Molar heat capacities of binary liquid mixtures: 1,2-dichloroethane + benzene, + toluene, and + p-xylene, Ber. Bunsenges. Phys. Chem., 1977, 81, 925-930. [all data]

Hyder Khan and Subrahmanyam, 1971
Hyder Khan, V.; Subrahmanyam, S.V., Excess thermodynamic functions of the systems: benzene + p-xylene and benzene + p-dioxan, Trans. Faraday Soc., 1971, 67, 2282-2291. [all data]

Swietoslawski and Zielenkiewicz, 1958
Swietoslawski, W.; Zielenkiewicz, A., Mean specific heats of binary positive azeotropes, Bull. Acad. Pol. Sci. Ser. Sci. Chim., 1958, 6, 367-369. [all data]

Corruccini and Ginnings, 1947
Corruccini, R.J.; Ginnings, D.C., The enthalpy, entropy and specific heat of liquid p-xylene from 0 to 300°. The heat of fusion, J. Am. Chem. Soc., 1947, 69, 2291-2294. [all data]

Kurbatov, 1947
Kurbatov, V.Ya., Specific heat of liquids. I. Specific heat of benzenoid hydrocarbons, Zhur. Obshch. Khim., 1947, 17, 1999-2003. [all data]

Willams and Daniels, 1924
Willams, J.W.; Daniels, F., The specific heats of certain organic liquids at elevated temperatures, J. Am. Chem. Soc., 1924, 46, 903-917. [all data]

Messerly, Finke, et al., 1988, 2
Messerly, J.F.; Finke, H.L.; Good, W.D.; Gammon, B.E., Condensed-phase heat capacities and derived thermodynamic properties for 1,4-dimethylbenzene, 1,2-diphenylethane, and 2,3-dimethylnaphthalene, J. Chem. Thermodyn., 1988, 20, 485. [all data]

Huffman, Parks, et al., 1930, 2
Huffman, H.M.; Parks, G.S.; Daniels, A.C., Thermal Data on Organic Compounds: VII The Heat Capacities, Entropies and Free Energies of Twelve Aromatic Hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1547-58. [all data]

Tsonopoulos and Ambrose, 1995
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons, J. Chem. Eng. Data, 1995, 40, 547-558. [all data]

Akhundov and Imanov, 1970
Akhundov, T.S.; Imanov, Sh.Yu., Teplofiz. Svoistva Zhidk., 1970, 1970, 48-55. [all data]

Simon, 1957
Simon, M., Methods and Apparatus Used at the Bureau of Physicochemical Standards XV. Critical Constants and Straight-Line Diameters of Ten Hydrocarbons, Bull. Soc. Chim. Belg., 1957, 66, 375-81. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Hossenlopp and Archer, 1988
Hossenlopp, I.A.; Archer, D.G., Enthalpies of vaporization of piperidine and 1,2-dimethylbenzene; gas-phase isobaric heat capacities of piperidine, The Journal of Chemical Thermodynamics, 1988, 20, 9, 1061-1068, https://doi.org/10.1016/0021-9614(88)90112-7 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Osborn and Douslin, 1974
Osborn, Ann G.; Douslin, Donald R., Vapor-pressure relations for 15 hydrocarbons, J. Chem. Eng. Data, 1974, 19, 2, 114-117, https://doi.org/10.1021/je60061a022 . [all data]

Natarajan and Viswanath, 1985
Natarajan, Govindarajan; Viswanath, Dabir S., Enthalpy of vaporization and vapor pressure of benzene, toluene, p-xylene, and tetralin between 1 and 16 bar, J. Chem. Eng. Data, 1985, 30, 2, 137-140, https://doi.org/10.1021/je00040a001 . [all data]

Castellari, Francesconi, et al., 1982
Castellari, Carlo; Francesconi, Romolo; Comelli, Fabio, Vapor-liquid equilibriums in binary systems containing 1,3-dioxolane at isobaric conditions. 3. Binary mixtures of 1,3-dioxolane with o-, m-, and p-xylenes, J. Chem. Eng. Data, 1982, 27, 2, 156-158, https://doi.org/10.1021/je00028a017 . [all data]

Gaw and Swinton, 1968
Gaw, W.J.; Swinton, F.L., Thermodynamic properties of binary systems containing hexafluorobenzene. Part 4.?Excess Gibbs free energies of the three systems hexafluorobenzene + benzene, touene, and p-xylene, Trans. Faraday Soc., 1968, 64, 2023, https://doi.org/10.1039/tf9686402023 . [all data]

Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Ambrose, Broderick, et al., 1967
Ambrose, D.; Broderick, B.E.; Townsend, R., The Vapour Pressures Above the Normal Boiling Point and the Critical Pressures of Some Aromatic Hydrocarbons, J. Chem. Soc. A:, 1967, 633-641, https://doi.org/10.1039/j19670000633 . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

Hessler and Lichtenstein, 1986
Hessler, W.; Lichtenstein, W., Wiss. Zeitschr. Wilhelm-Pieck-Univ. Rostock, Naturwiss. Reihe, 1986, 35, 7, 27. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H., Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies, J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034 . [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Lin and Dunbar, 1997
Lin, C.-Y.; Dunbar, R.C., Radiative Association Kinetics and Binding Energies of Chromium Ions with Benzene and Benzene Derivatives, Organometallics, 1997, 16, 12, 2691, https://doi.org/10.1021/om960949n . [all data]

Bohon and Claussen, 1951
Bohon, R.L.; Claussen, W.F., The solubility of aromatic hydrocarbons in water, J. Am. Chem. Soc., 1951, 73, 1571-1578. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N., Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules, J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959 . [all data]

Aue, Guidoni, et al., 2000
Aue, D.H.; Guidoni, M.; Betowski, L.D., Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons, Int. J. Mass Spectrom., 2000, 201, 283. [all data]

Fernandez, Jennings, et al., 1989
Fernandez, T.; Jennings, K.R.; Mason, R.S., Gas-phase proton transfer reactions in xylene-dimethyl ether mixtures, J. Chem. Soc. Faraday Trans. 2, 1989, 85, 1813. [all data]

Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J., eIonization energies of organic compounds by equilibrium measurements, J. Am. Chem. Soc., 1978, 100, 6027. [all data]

Bock, Kaim, et al., 1978
Bock, H.; Kaim, W.; Rohwer, H.E., Die hyperkonjugative Stabilisierung von p-Xylol-Radikalkationen durch (H3C)3Si-Substituenten, Chem. Ber., 1978, 111, 3573. [all data]

Loudon and Mazengo, 1974
Loudon, A.G.; Mazengo, R.Z., Steric strain and electron-impact. The behaviour of some n, n'-dimethyl- 1,1-binaphthyls, some n, n'-dimethylbiphenyls and model compounds, Org. Mass Spectrom., 1974, 8, 179. [all data]

Maier and Turner, 1973
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part 2. Phenylethylenes, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 196. [all data]

Kinoshita, 1962
Kinoshita, M., The absorption spectra of the molecular complexes of aromatic compounds with p-bromanil, Bull. Chem. Soc. Japan, 1962, 35, 1609. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Watanabe, 1954
Watanabe, K., Photoionization and total absorption cross section of gases. I. Ionization potentials of several molecules. Cross sections of NH3 and NO, J. Chem. Phys., 1954, 22, 1564. [all data]

Hammond, Price, et al., 1950
Hammond, V.J.; Price, W.C.; Teegan, J.P.; Walsh, A.D., The absorption spectra of some substituted benzenes and naphthalenes in the vacuum ultra-violet, Faraday Discuss. Chem. Soc., 1950, 9, 53. [all data]

Howell, Goncalves, et al., 1984
Howell, J.O.; Goncalves, J.M.; Amatore, C.; Klasinc, L.; Wightman, R.M.; Kochi, J.K., Electron transfer from aromatic hydrocarbons and their «pi»-complexes with metals. Comparison of the standard oxidation potentials and vertical ionization potentials, J. Am. Chem. Soc., 1984, 106, 3968. [all data]

Koenig, Tuttle, et al., 1974
Koenig, T.; Tuttle, M.; Wielesek, R.A., The He(I) photoelectron spectra of xylenes and metacyclophanes. A reassignment of the lowest ionic state of [2.2] metacyclophane, Tetrahedron Lett., 1974, 2537. [all data]

Klessinger, 1972
Klessinger, M., Ionization potentials of substituted benzenes, Angew. Chem. Int. Ed. Engl., 1972, 11, 525. [all data]

Tajima and Tsuchiya, 1973
Tajima, S.; Tsuchiya, T., Energetics consideration of C5H5+ ions produced from various precursors by electron impact, Bull. Chem. Soc. Jpn., 1973, 46, 3291. [all data]

McLafferty and Winkler, 1974
McLafferty, F.W.; Winkler, J., Gaseous tropylium, benzyl, tolyl, and norbornadienyl cations, J. Am. Chem. Soc., 1974, 96, 5182. [all data]

Akopyan and Vilesov, 1968
Akopyan, M.E.; Vilesov, F.I., Mass-spectrometric investigation of the photo-ionization of benzene and its methyl derivatives, Khim. Vysokikh Energ., 1968, 2, 107, In original 89. [all data]

Nounou, 1966
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle, J. Chim. Phys., 1966, 63, 994. [all data]

Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G., The structure of substituted C7 ions from benzyl derivatives at the appearance potential threshold, J. Am. Chem. Soc., 1962, 84, 4. [all data]


Notes

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References