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Cyclohexane

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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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
Deltafgas-124.6kJ/molN/ASpitzer and Huffman, 1947Value computed using «DELTA»fHliquid° value of -157.7±1.8 kj/mol from Spitzer and Huffman, 1947 and «DELTA»vapH° value of 33.1 kj/mol from Prosen, Johnson, et al., 1946.; DRB
Deltafgas-123.1 ± 0.79kJ/molCcbProsen, Johnson, et al., 1946ALS
Deltafgas-123.3kJ/molN/AMoore, Renquist, et al., 1940Value computed using «DELTA»fHliquid° value of -156.4±1.3 kj/mol from Moore, Renquist, et al., 1940 and «DELTA»vapH° value of 33.1 kj/mol from Prosen, Johnson, et al., 1946.; DRB
Quantity Value Units Method Reference Comment
gas298.19J/mol*KN/ABeckett C.W., 1947Close value of S(298.15 K)=298.78(0.75) J/mol*K was obtained by [43ASTSZA] from calorimetric data.; GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
34.0750.Dorofeeva O.V., 1986There is an appreciable difference (up to 3.0-4.5 J/mol*K) between selected values of S(T) and Cp(T) and earlier statistically calculated values [ Brickwedde F.G., 1946, Beckett C.W., 1947, Kilpatrick J.E., 1947, Lippincott E.R., 1966] at high temperatures. It is due to using the most reliable molecular constants in [ Dorofeeva O.V., 1986].; GT
42.59100.
54.80150.
69.05200.
95.20273.15
105.3 ± 2.0298.15
106.11300.
148.64400.
188.68500.
223.38600.
252.62700.
277.05800.
297.42900.
314.421000.
328.661100.
340.651200.
350.791300.
359.441400.
366.851500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
138.07370.Spitzer R., 1946Please also see Montgomery J.B., 1942.; GT
143.1 ± 1.3384.
146.44390.
153.97410.
161.8 ± 1.7428.
174.5 ± 1.7460.
189.5 ± 2.1495.
196.7 ± 2.1521.
206.3 ± 2.1544.

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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-157.7 ± 1.8kJ/molCcbSpitzer and Huffman, 1947ALS
Deltafliquid-156.2 ± 0.79kJ/molCcbProsen, Johnson, et al., 1946ALS
Deltafliquid-156.4 ± 1.3kJ/molCcbMoore, Renquist, et al., 1940Reanalyzed by Cox and Pilcher, 1970, Original value = -157.7 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-3930. ± 20.kJ/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
liquid203.89J/mol*KN/AAston, Szasa, et al., 1943DH
liquid204.35J/mol*KN/ARuehrwein and Huffman, 1943DH
liquid205.9J/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K, 50.54 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
156.00298.15Trejo, Costas, et al., 1991DH
156.90298.15Lainez, Rodrigo, et al., 1989DH
143.9326.5Voss and Sloan, 1989T = 326.5 to 450.0 K. Unsmoothed experimental datum.; DH
155.96298.15Saito and Tanaka, 1988DH
154.32298.15Shiohama, Ogawa, et al., 1988DH
155.13293.15Kalali, Kohler, et al., 1987T = 293.15, 313.15 K.; DH
157.06298.15Jimenez, Romani, et al., 1986DH
155.85298.15Ortega, 1986DH
156.5298.15Nkinamubanzi, Charlet, et al., 1985DH
155.96298.15Tanaka, Nakamichi, et al., 1985DH
154.81293.15Siddiqi, Svejda, et al., 1983DH
156.4298.15Grolier, Inglese, et al., 1982DH
156.0298.15Tanaka, 1982T = 293.15, 298.15, 303.15 K. Data at three temperatures.; DH
156.149298.15Fortier, D'Arcy, et al., 1979DH
156.12298.15Vesely, Zabransky, et al., 1979DH
156.4298.15Wilhelm, Grolier, et al., 1979DH
156.35298.15Grolier, Wilhelm, et al., 1978DH
156.7298.Safir, 1978T = 298 to 313 K. Data calculated from equation Cp = 1.7493 + 0.00452 T kJ/kg*K.; DH
156.12298.15Vesely, Svoboda, et al., 1977T = 298 to 318 K.; DH
156.07298.15Fortier, Benson, et al., 1976DH
156.070298.15Fortier and Benson, 1976DH
156.20298.15Jolicoeur, Boileau, et al., 1975DH
154.80293.15Wilhelm, Zettler, et al., 1974T = 273 to 323 K.; DH
159.6298.15Subrahmanyam and Rajagopal, 1973T = 298 to 323 K.; DH
155.2298.15Wilhelm, Schano, et al., 1969Temperature 20, 30, and 40°C.; DH
155.5298.Recko, 1968T = 24 to 40°C, equation only.; DH
152.93298.Nikolaev, Rabinovich, et al., 1966T = 10 to 50°C.; DH
155.31298.00Moelwyn-Hughes and Thorpe, 1964T = 297 to 327 K.; DH
155.2311.Swietoslawski and Zielenkiewicz, 1960Mean value 20 to 56°C.; DH
154.2300.Auerbach, Sage, et al., 1950T = 300 to 366 K. Cp given as 0.4378 Btu/lb*R at 80°F.; DH
155.85295.Aston, Szasa, et al., 1943T = 12 to 293 K.; DH
156.31298.15Ruehrwein and Huffman, 1943T = 13 to 302 K.; DH
100.4304.2Phillip, 1939DH
143.9298.9Parks, Huffman, et al., 1930T = 92 to 299 K. Value is unsmoothed experimental datum.; DH
176.1298.Dejardin, 1919T = 22 to 50°C.; 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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil353.9 ± 0.2KAVGN/AAverage of 93 out of 116 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus279.6 ± 0.3KAVGN/AAverage of 38 out of 47 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple279.7 ± 0.4KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tc554. ± 1.KAVGN/AAverage of 18 values; Individual data points
Quantity Value Units Method Reference Comment
Pc40.7 ± 0.5barAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.308l/molN/ADaubert, 1996 
Vc0.309l/molN/AYoung, 1972Uncertainty assigned by TRC = 0.003 l/mol; TRC
Quantity Value Units Method Reference Comment
rhoc3.24 ± 0.03mol/lN/ADaubert, 1996 
rhoc3.26mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.07 mol/l; TRC
rhoc3.230mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.04 mol/l; TRC
rhoc3.250mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.02 mol/l; TRC
rhoc3.247mol/lN/AYoung and Fortey, 1899Uncertainty assigned by TRC = 0.06 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap33.1 ± 0.4kJ/molAVGN/AAverage of 19 out of 21 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
29.97353.9N/AMajer and Svoboda, 1985 
33.334298.15N/AAston, Szasa, et al., 1943P = 13.18 kPa; DH
33.1315.EBGierycz, Kosowski, et al., 2009Based on data from 296. - 353. K.; AC
32.7315.N/ALubomska, Banas, et al., 2002Based on data from 300. - 345. K.; AC
31.9324.EBDiogo, Santos, et al., 1995Based on data from 313. - 336. K.; AC
32.2375.N/ALee and Holder, 1993Based on data from 360. - 470. K.; AC
32.3314.CDong, Lin, et al., 1988AC
31.1332.CDong, Lin, et al., 1988AC
30.3345.CDong, Lin, et al., 1988AC
30.0355.CDong, Lin, et al., 1988AC
30.9368.AStephenson and Malanowski, 1987Based on data from 353. - 414. K.; AC
29.6427.AStephenson and Malanowski, 1987Based on data from 412. - 491. K.; AC
29.6504.AStephenson and Malanowski, 1987Based on data from 489. - 553. K.; AC
32.9308.A,MMStephenson and Malanowski, 1987Based on data from 293. - 355. K. See also Willingham, Taylor, et al., 1945.; AC
32.3 ± 0.1313.CMajer, Svoboda, et al., 1979AC
31.2 ± 0.1333.CMajer, Svoboda, et al., 1979AC
31.0 ± 0.1338.CMajer, Svoboda, et al., 1979AC
30.4 ± 0.1348.CMajer, Svoboda, et al., 1979AC
30.1 ± 0.1353.CMajer, Svoboda, et al., 1979AC
32.2 ± 0.1313.CSvoboda, Veselý, et al., 1973AC
31.9 ± 0.1323.CSvoboda, Veselý, et al., 1973AC
31.1 ± 0.1333.CSvoboda, Veselý, et al., 1973AC
30.6 ± 0.1343.CSvoboda, Veselý, et al., 1973AC
30.1 ± 0.1354.CSvoboda, Veselý, et al., 1973AC
32.5318.N/AGaw and Swinton, 1968Based on data from 303. - 343. K.; AC
32.9313.N/ACruickshank and Cutler, 1967Based on data from 298. - 348. K.; AC
32.8331.N/AMarinichev and Susarev, 1965Based on data from 316. - 354. K.; AC
31.4 ± 0.1324.CMcCullough, Person, et al., 1951AC
30.4 ± 0.1346.CMcCullough, Person, et al., 1951AC
30.1354.N/ASpitzer and Pitzer, 1946AC

Enthalpy of vaporization

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

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Temperature (K) 292. - 422.
A (kJ/mol) 43.32
alpha -0.1437
beta 0.4512
Tc (K) 553.4
ReferenceMajer and Svoboda, 1985

Entropy of vaporization

DeltavapS (J/mol*K) Temperature (K) Reference Comment
111.80298.15Aston, Szasa, et al., 1943P; DH

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
323. - 523.4.139831316.554-35.581Kerns, Anthony, et al., 1974Coefficents calculated by NIST from author's data.
303. - 343.3.99201216.93-48.621Gaw and Swinton, 1968, 2Coefficents calculated by NIST from author's data.
315.70 - 353.903.17125780.637-107.29Marinichev and Susarev, 1965, 2Coefficents calculated by NIST from author's data.
293.06 - 354.733.969881203.526-50.287Williamham, Taylor, et al., 1945 

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
27.6265.AStephenson and Malanowski, 1987Based on data from 223. - 280. K.; AC
46.6186.BBondi, 1963AC
37.2273.N/AJones, 1960Based on data from 268. - 278. K.; AC
37.7248.AStull, 1947Based on data from 228. - 268. K.; AC
36.5274.ARotinjanz and Nagornow, 1934Based on data from 269. - 279. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
2.68279.8Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
36.2186.1Domalski and Hearing, 1996CAL
9.57279.8

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
6.686186.09crystaline, IIcrystaline, IAston, Szasa, et al., 1943DH
2.628279.84crystaline, IliquidAston, Szasa, et al., 1943DH
6.7396186.1crystaline, IIcrystaline, IRuehrwein and Huffman, 1943DH
2.6769279.82crystaline, IliquidRuehrwein and Huffman, 1943DH
6.820186.4crystaline, IIcrystaline, IZiegler and Andrews, 1942DH
2.728279.4crystaline, IliquidZiegler and Andrews, 1942DH
6.234185.9crystaline, IIcrystaline, IParks, Huffman, et al., 1930DH
2.423279.3crystaline, IliquidParks, Huffman, et al., 1930DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
35.93186.09crystaline, IIcrystaline, IAston, Szasa, et al., 1943DH
9.39279.84crystaline, IliquidAston, Szasa, et al., 1943DH
36.21186.1crystaline, IIcrystaline, IRuehrwein and Huffman, 1943DH
9.57279.82crystaline, IliquidRuehrwein and Huffman, 1943DH
36.59186.4crystaline, IIcrystaline, IZiegler and Andrews, 1942DH
9.76279.4crystaline, IliquidZiegler and Andrews, 1942DH
33.53185.9crystaline, IIcrystaline, IParks, Huffman, et al., 1930DH
8.68279.3crystaline, IliquidParks, Huffman, 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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

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

Cyclohexene + Hydrogen = Cyclohexane

By formula: C6H10 + H2 = C6H12

Quantity Value Units Method Reference Comment
Deltar-118. ± 6.kJ/molAVGN/AAverage of 8 values; Individual data points

NH4+ + Cyclohexane = (NH4+ bullet Cyclohexane)

By formula: H4N+ + C6H12 = (H4N+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar40.kJ/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/ADeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
12.317.PHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M

C6H6+ + Cyclohexane = (C6H6+ bullet Cyclohexane)

By formula: C6H6+ + C6H12 = (C6H6+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar46.9kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
13.295.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

C6H11- + Hydrogen cation = Cyclohexane

By formula: C6H11- + H+ = C6H12

Quantity Value Units Method Reference Comment
Deltar1750. ± 8.4kJ/molBranPeerboom, Rademaker, et al., 1992gas phase; B
Deltar1702.1 ± 3.8kJ/molG+TSBohme, Lee-Ruff, et al., 1972gas phase; B
Quantity Value Units Method Reference Comment
Deltar1713. ± 9.2kJ/molH-TSPeerboom, Rademaker, et al., 1992gas phase; B
Deltar>1665.2kJ/molIMRBBohme, Lee-Ruff, et al., 1972gas phase; B

2Hydrogen + 1,3-Cyclohexadiene = Cyclohexane

By formula: 2H2 + C6H8 = C6H12

Quantity Value Units Method Reference Comment
Deltar-224.4 ± 1.2kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Deltar-229.6 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -231.7 ± 0.4 kJ/mol; At 355 °K; ALS

2Hydrogen + 1,4-Cyclohexadiene = Cyclohexane

By formula: 2H2 + C6H8 = C6H12

Quantity Value Units Method Reference Comment
Deltar-233.kJ/molChydRoth, Adamczak, et al., 1991liquid phase; ALS
Deltar-225.5 ± 1.4kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS

C3H9Si+ + Cyclohexane = (C3H9Si+ bullet Cyclohexane)

By formula: C3H9Si+ + C6H12 = (C3H9Si+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar159.kJ/molPHPMSLi and Stone, 1989gas phase; condensation; M
Quantity Value Units Method Reference Comment
Deltar201.J/mol*KPHPMSLi and Stone, 1989gas phase; condensation; M

3Hydrogen + Benzene = Cyclohexane

By formula: 3H2 + C6H6 = C6H12

Quantity Value Units Method Reference Comment
Deltar-205.3 ± 0.63kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -208.4 ± 0.63 kJ/mol; At 355 °K; ALS

Hydrogen iodide + Cyclohexane, iodo- = Cyclohexane + Iodine

By formula: HI + C6H11I = C6H12 + I2

Quantity Value Units Method Reference Comment
Deltar-32.6 ± 8.4kJ/molCmBrennan and Ubbelohde, 1956gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -28. ± 4.2 kJ/mol; ALS

Lithium ion (1+) + Cyclohexane = (Lithium ion (1+) bullet Cyclohexane)

By formula: Li+ + C6H12 = (Li+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar100.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Cyclopentane, methyl- = Cyclohexane

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-14.69kJ/molEqkGlasebrook and Lovell, 1939liquid phase; Heat of isomerization; ALS

2Hydrogen + Bicyclo[2.2.0]hex-1(4)-ene = Cyclohexane

By formula: 2H2 + C6H8 = C6H12

Quantity Value Units Method Reference Comment
Deltar-426.8 ± 7.9kJ/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

Cyclohexanol = Cyclohexane + Hydrogen

By formula: C6H12O = C6H12 + H2

Quantity Value Units Method Reference Comment
Deltar63.4 ± 2.3kJ/molEqkFedoseenko, Yursha, et al., 1983gas phase; At 502 K; ALS

Cyclohexane, chloro- + Hydrogen chloride = Cyclohexane + Chlorine

By formula: C6H11Cl + HCl = C6H12 + Cl2

Quantity Value Units Method Reference Comment
Deltar-143.1kJ/molCmKirkbride, 1956liquid phase; ALS

Cyclohexane = Cyclopentane, methyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar18.1 ± 1.2kJ/molEqkKabo and Andreevskii, 1973liquid phase; ALS

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
0.0051 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.00553200.XN/A 
0.0062710.XN/A 
0.0056 LN/A 
0.0051 VN/A 

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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

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

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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 C6H12+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.88 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)686.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity666.9kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.80 ± 0.05EIHolmes and Lossing, 1991LL
10.0 ± 0.03EIArimura and Yoshikawa, 1984LBLHLM
9.82EQSieck and Mautner(Meot-Ner), 1982LBLHLM
9.88 ± 0.10EQLias, 1982LBLHLM
9.88PEKovac and Klasinc, 1978LLK
9.88 ± 0.02PEBieri, Burger, et al., 1977LLK
9.88EILossing and Traeger, 1975LLK
9.89 ± 0.01PERang, Paldoia, et al., 1974LLK
9.83 ± 0.05EIPuttemans, 1974LLK
9.84PEPuttemans, 1974LLK
9.88 ± 0.01PISergeev, Akopyan, et al., 1973LLK
9.87PEIkuta, Yoshihara, et al., 1973LLK
9.88 ± 0.01SRaymonda, 1972LLK
9.89PEDemeo and Yencha, 1970RDSH
9.81PEDewar and Worley, 1969RDSH
9.79PEAl-Joboury and Turner, 1964RDSH
9.88 ± 0.02PIWatanabe, 1957RDSH
11.0 ± 0.2EIHustrulid, Kusch, et al., 1938RDSH
10.32PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.3 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
10.3PEBruckmann and Klessinger, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5+13.20 ± 0.08C3H7EIRabbih, Selim, et al., 1981LLK
C3H6+12.00 ± 0.07C3H6EIRabbih, Selim, et al., 1981LLK
C3H6+11.23 ± 0.04C3H6PISergeev, Akopyan, et al., 1973LLK
C3H7+13.50 ± 0.08C3H5EIRabbih, Selim, et al., 1981LLK
C3H7+11.49 ± 0.03C3H5PISergeev, Akopyan, et al., 1973LLK
C4H7+11.21 ± 0.04C2H5PISergeev, Akopyan, et al., 1973LLK
C4H8+11.15 ± 0.03C2H4EIRabbih, Selim, et al., 1981LLK
C4H8+11.45C2H4EIPuttemans, 1974LLK
C4H8+11.08 ± 0.01C2H4PISergeev, Akopyan, et al., 1973LLK
C5H9+9.88CH3EILossing and Traeger, 1975, 2LLK
C5H9+<=11.06CH3EILossing and Traeger, 1975LLK
C5H9+11.15CH3EIPuttemans, 1974LLK
C5H9+11.07 ± 0.04CH3PISergeev, Akopyan, et al., 1973LLK
C6H11+11.32 ± 0.05HPISergeev, Akopyan, et al., 1973LLK
C6H11+11.66HEIPottie, Harrison, et al., 1961RDSH

De-protonation reactions

C6H11- + Hydrogen cation = Cyclohexane

By formula: C6H11- + H+ = C6H12

Quantity Value Units Method Reference Comment
Deltar1750. ± 8.4kJ/molBranPeerboom, Rademaker, et al., 1992gas phase; B
Deltar1702.1 ± 3.8kJ/molG+TSBohme, Lee-Ruff, et al., 1972gas phase; B
Quantity Value Units Method Reference Comment
Deltar1713. ± 9.2kJ/molH-TSPeerboom, Rademaker, et al., 1992gas phase; B
Deltar>1665.2kJ/molIMRBBohme, Lee-Ruff, et al., 1972gas phase; 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), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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+ + Cyclohexane = (C3H9Si+ bullet Cyclohexane)

By formula: C3H9Si+ + C6H12 = (C3H9Si+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar159.kJ/molPHPMSLi and Stone, 1989gas phase; condensation
Quantity Value Units Method Reference Comment
Deltar201.J/mol*KPHPMSLi and Stone, 1989gas phase; condensation

C6H6+ + Cyclohexane = (C6H6+ bullet Cyclohexane)

By formula: C6H6+ + C6H12 = (C6H6+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar46.9kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
13.295.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated

NH4+ + Cyclohexane = (NH4+ bullet Cyclohexane)

By formula: H4N+ + C6H12 = (H4N+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar40.kJ/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/ADeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
12.317.PHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<

Lithium ion (1+) + Cyclohexane = (Lithium ion (1+) bullet Cyclohexane)

By formula: Li+ + C6H12 = (Li+ bullet C6H12)

Quantity Value Units Method Reference Comment
Deltar100.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, 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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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291493

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

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), Vibrational and/or electronic energy levels, 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

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UVVis spectrum
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Source Pickett, Muntz, et al., 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. 193
Instrument Hilger prism spectrograph
Melting point 6.6
Boiling point 80.7

Vibrational and/or electronic energy levels

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), 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: Takehiko Shimanouchi

Symmetry:   D3d     Symmetry Number sigma = 6


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1g 1 CH2 a-str 2930  E  ia 2938 VS p liq. FR(2«nu»3)
a1g 1 CH2 a-str 2930  E  ia 2923 VS p liq. FR(2«nu»3)
a1g 2 CH2 s-str 2852  C  ia 2852 VS p liq.
a1g 3 CH2 scis 1465  C  ia 1465 M p liq.
a1g 4 CH2 rock 1157  C  ia 1157 S p liq.
a1g 5 CC str 802  C  ia 802 VS p liq.
a1g 6 CCC deform + CC torsion 383  C  ia 383 M p liq.
a1u 7 CH2 twist 1383  C 1383 gas  ia Observed in the crystalline state at about «nu»90 K
a1u 8 CH2 wag 1157  C 1157 gas  ia Observed in the crystalline state at about «nu»90 K
a1u 9 CC str + CC torsion 1057  C 1057 gas  ia Observed in the crystalline state at about «nu»90 K
a2g 10 CH2 wag 1437  C 1437 gas  ia Observed in the crystalline state at about «nu»90 K
a2g 11 CH2 twist 1090  C 1090 gas  ia Observed in the crystalline state at about «nu»90 K
a2u 12 CH2 a-str 2915  E 2915 M gas  ia
a2u 13 CH2 s-str 2860  E  ia SF(«nu»2,«nu»18,«nu»26)
a2u 14 CH2 scis 1437  C 1437 M gas  ia
a2u 15 CH2 rock 1030  D 1040 M gas  ia FR(«nu»23+«nu»32)
a2u 15 CH2 rock 1030  D 1016 M gas  ia FR(«nu»23+«nu»32)
a2u 16 CCC deform 523  A 523 W gas  ia
eg 17 CH2 a-str 2930  E  ia SF(«nu»1,«nu»12,«nu»25)
eg 18 CH2 s-str 2897  E  ia 2897 M vb
eg 19 CH2 scis 1443  C  ia 1443 S dp
eg 20 CH2 wag 1347  C  ia 1347 S dp
eg 21 CH2 twist 1266  C  ia 1266 VS dp
eg 22 CC str 1027  C  ia 1027 VS dp
eg 23 CH2 rock 785  C 785 gas 785 VW dp liq. Observed in the crystalline state at about «nu»90 K
eg 24 CCC deform + CC torsion 426  C  ia 426 S dp liq.
eu 25 CH2 a-str 2933  A 2933 VS gas  ia
eu 26 CH2 s-str 2863  A 2863 VS gas  ia
eu 27 CH2 scis 1457  A 1457 VS gas  ia
eu 28 CH2 wag 1355  B 1355 W gas  ia
eu 29 CH2 twist 1261  A 1261 S gas  ia
eu 30 CH2 rock 907  B 907 S gas  ia
eu 31 CC str 863  A 863 S gas  ia
eu 32 CCC deform + CC torsion 248  C 248 VW liq.  ia

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
iaInactive
vbVery broad
pPolarized
dpDepolarized
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, Notes

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

Spitzer and Huffman, 1947
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Prosen, Johnson, et al., 1946
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Beckett C.W., 1947
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Brickwedde F.G., 1946
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Kilpatrick J.E., 1947
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Montgomery J.B., The heat capacity of organic vapors. IV. Benzene, fluorobenzene, toluene, cyclohexane, methylcyclohexane and cyclohexene, J. Am. Chem. Soc., 1942, 64, 2375-2377. [all data]

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Aston, J.G.; Szasa, G.J.; Fink, H.L., The heat capacity and entropy, heats of transition, fusion and vaporization and the vapor pressures of cyclohexane. The vibrational frequencies of alicyclic ring systems, J. Am. Chem. Soc., 1943, 65, 1135-1139. [all data]

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Ruehrwein, R.A.; Huffman, H.M., Thermal data. XVII. The heat capacity, entropy and free energy of formation of cyclohexane. A new method of heat transfer in low temperature calorimetry, J. Am. Chem. Soc., 1943, 65, 1620-1625. [all data]

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Lainez, A.; Rodrigo, M.M.; Wilhelm, E.; Grolier, J.-P.E., Excess volumes and excess heaat capacitiies of some mixtures with trans,trans,cis-1,5,9-cyclododecatriene at 298.15K, J. Chem. Eng. Data, 1989, 34, 332-335. [all data]

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Shiohama, Y.; Ogawa, H.; Murakami, S.; Fujihara, I., Excess thermodynamic properties of (cis-decalin or trans-decalin + cyclohexane or methylcyclohexane or cyclooctane) at 298.15 K, J. Chem. Thermodynam., 1988, 20, 1307-1314. [all data]

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Kalali, H.; Kohler, F.; Svejda, P., Excess properties of the mixture bis(2-dichlorethyl)ether (chlorex) + 2,2,4-trimethylpentane (isooctane), Monatsh. Chem., 1987, 118, 1-18. [all data]

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Ortega, J., Excess molar heat capacities of the binary mixtures of cyclohexane with isomers of hexanol at 298.15 K, Rev. Latinoam. Ing. Quim. Quim. Apl., 1986, 16, 307-315. [all data]

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Nkinamubanzi, P.; Charlet, G.; Delmas, G., Excess enthalpies, excess heat capacities and excess volumes of tetraalkoxysilanes with cyclohexane and carbon tetrachloride, Fluid Phase Equilibria, 1985, 20, 57-73. [all data]

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Siddiqi, M.A.; Svejda, P.; Kohler, F., A generalized van der Waals equation of state II. Excess heat capacities of mixtures containing cycloalkanes (C5,C6), methylcycloalkanes (C5,C6) and n-decane, Ber. Bunsenges. Phys. Chem., 1983, 87, 1176-1181. [all data]

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Notes

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