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1,3,5-Cycloheptatriene

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Gas phase thermochemistry 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 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
Deltafgas44.6kcal/molChydRoth, Bohm, et al., 1983ALS
Quantity Value Units Method Reference Comment
gas75.44 ± 0.25cal/mol*KN/AFinke H.L., 1956GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.11450.Dorofeeva O.V., 1986Recommended S(298.15 K) value agrees with experimental value within its uncertainty. Value of S(298.15 K) calculated by [ Evans M.V., 1960] is 2.4 J/mol*K larger than experimental one.; GT
10.10100.
13.27150.
16.98200.
23.18273.15
25.39 ± 0.84298.15
25.559300.
34.130400.
41.522500.
47.605600.
52.603700.
56.761800.
60.263900.
63.2311000.
65.7651100.
67.9351200.
69.8021300.
71.4131400.
72.8081500.

Condensed phase thermochemistry 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 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
Deltacliquid-965.6 ± 0.5kcal/molCcbJackson, Hung, et al., 1971Corresponding «DELTA»fliquid = 34.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid51.300cal/mol*KN/AFinke, Scott, et al., 1956DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
38.901298.15Finke, Scott, et al., 1956T = 10 to 320 K.; DH

Phase change 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil389.7KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Ttriple197.92KN/AMcCullough and Waddington, 1957Uncertainty assigned by TRC = 0.07 K; IPTS-48; TRC
Ttriple197.91KN/AFinke, Scott, et al., 1956, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.07 K; TRC
Ttriple197.92KN/AFinke, Scott, et al., 1956, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Deltavap9.250 ± 0.050kcal/molVFinke, Scott, et al., 1956, 3ALS
Deltavap9.25 ± 0.05kcal/molN/AFinke, Scott, et al., 1956AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
390.20.986Weast and Grasselli, 1989BS
333.70.161Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.75288.AStephenson and Malanowski, 1987Based on data from 273. - 338. K. See also Kkykj and Repas, 1973.; AC
9.42288.A,EBStephenson and Malanowski, 1987Based on data from 273. - 416. K. See also Finke, Scott, et al., 1956.; AC

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
273. - 338.4.179401422.104-48.151Finke, Scott, et al., 1956Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
0.277198.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
3.642154.0Domalski and Hearing, 1996CAL
1.40198.0

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.56090153.98crystaline, IIcrystaline, IFinke, Scott, et al., 1956DH
0.27739197.92crystaline, IliquidFinke, Scott, et al., 1956DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
3.642153.98crystaline, IIcrystaline, IFinke, Scott, et al., 1956DH
1.40197.92crystaline, IliquidFinke, Scott, et al., 1956DH

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

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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

3Hydrogen + 1,3,5-Cycloheptatriene = Cycloheptane

By formula: 3H2 + C7H8 = C7H14

Quantity Value Units Method Reference Comment
Deltar-72.8 ± 0.1kcal/molChydRoth, Klaerner, et al., 1983liquid phase; solvent: Isooctane; ALS
Deltar-70.49 ± 0.39kcal/molChydTurner, Meador, et al., 1957liquid phase; solvent: Acetic acid; ALS
Deltar-72.11 ± 0.30kcal/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -72.85 ± 0.01 kcal/mol; at 355 K; ALS

C7H7- + Hydrogen cation = 1,3,5-Cycloheptatriene

By formula: C7H7- + H+ = C7H8

Quantity Value Units Method Reference Comment
Deltar375.2 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar369.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Norcaradiene = 1,3,5-Cycloheptatriene

By formula: C7H8 = C7H8

Quantity Value Units Method Reference Comment
Deltar0.160kcal/molEqkGorlitz and Gunther, 1969liquid phase; NMR; ALS

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
0.21 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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 compiled as indicated in comments:
B - John E. Bartmess
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)

Ionization energy determinations

IE (eV) Method Reference Comment
8.29PITraeger and McLoughlin, 1978LLK
8.03PETraeger and McLoughlin, 1978LLK
8.52EIHoffman, 1974LLK
8.40PEBodor, Dewar, et al., 1970RDSH
8.20 ± 0.05PIAkopyan and Vilesov, 1966RDSH
8.28SPrice, Passmore, et al., 1963RDSH
8.50PEMuller, Schweig, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+16.66?EIHarrison, Haynes, et al., 1965RDSH
C5H5+16.0?EILifshitz and Bauer, 1963RDSH
C6H5+14.17CH3EIHoffman, 1974LLK
C7H7+9.36HPITraeger and McLoughlin, 1978LLK
C7H7+9.36 ± 0.02HTETraeger and McLoughlin, 1977LLK
C7H7+10.73HEIHoffman, 1974LLK
C7H7+<=10.0HPIAkopyan and Vilesov, 1966RDSH
C7H7+10.1 ± 0.2HEIHarrison, Honnen, et al., 1960RDSH

De-protonation reactions

C7H7- + Hydrogen cation = 1,3,5-Cycloheptatriene

By formula: C7H7- + H+ = C7H8

Quantity Value Units Method Reference Comment
Deltar375.2 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar369.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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, IR Spectrum, UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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 Japan AIST/NIMC Database- Spectrum MS-NW- 968
NIST MS number 230230

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 Dauben and Dietsche, 1972
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. 6493
Instrument Durrem-JACSO Model /ORD/UV/CD-5
Melting point -79.5
Boiling point 117; 60.5(122)

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1150.807.Zhang, Chen, et al., 199725. m/0.2 mm/0.33 «mu»m, N2
CapillaryOV-1150.794.Zhang, Chen, et al., 199725. m/0.2 mm/0.33 «mu»m, N2
CapillarySE-30130.800.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.784.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySqualane50.782.6Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.786.6Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane100.774.Robinson and Odell, 1971N2, Embacel; Column length: 3.0 m
PackedSqualane27.756.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.763.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.769.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.775.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH771.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
PackedSE-30785.Buchman, Cao, et al., 1984He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedSE-30785.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedCarbowax 20M1089.Buchman, Cao, et al., 1984He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH776.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryOV-101787.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryOV-1758.Orav, Kailas, et al., 19992. K/min; Tstart: 50. C; Tend: 160. C
CapillaryHP-5765.Larsen and Frisvad, 199535. C @ 2. min, 6. K/min; Tend: 200. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySqualane784.Chen, 2008Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.784.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.785.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
PackedSE-30800.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
PackedSqualane772.Robinson and Odell, 1971N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)
PackedSE-30800.Robinson and Odell, 1971, 2Chrom W; Column length: 6.1 m; Program: 50C(10min) => 20C/min(2min) => 90C(6min) => 10C/min(6min) => (hold at 150C)
PackedSqualane772.Robinson and Odell, 1971, 2Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min(5min) => 4C/min(15min) => (hold at 95C)

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax FSC1056.Tabanca, Kirimer, et al., 200160. m/0.25 mm/0.25 «mu»m; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryDB-Wax1089.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1089.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5108.9Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

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, Gas Chromatography, NIST Free Links, Notes

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

Roth, Bohm, et al., 1983
Roth, W.R.; Bohm, M.; Lenhartz, H-W.; Vogel, E., Heats of hydrogenation. Part 5. Resonance energy of bridged [10]annulenes, Angew. Chem., 1983, 95, 1011-1012. [all data]

Finke H.L., 1956
Finke H.L., Cycloheptane, cyclooctane, and 1,3,5-cycloheptatriene. Low-temperature thermal properties, vapor pressure, and derived chemical thermodynamic properties, J. Am. Chem. Soc., 1956, 78, 5469-5476. [all data]

Dorofeeva O.V., 1986
Dorofeeva O.V., Thermodynamic properties of twenty-one monocyclic hydrocarbons, J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]

Evans M.V., 1960
Evans M.V., Vibrational spectra and structure of the tropilidene molecule, J. Am. Chem. Soc., 1960, 82, 1876-1882. [all data]

Jackson, Hung, et al., 1971
Jackson, W.; Hung, T.S.; Hopkins, H.P., Jr., Delocalization energies of troponoids from bomb calorimetric and vapour pressure measurements, J. Chem. Thermodyn., 1971, 3, 347-353. [all data]

Finke, Scott, et al., 1956
Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Waddington, G., Cycloheptane, cyclooctane and 1,3,5-cycloheptatriene. Low temperature thermal properties, vapor pressure and derived chemical thermodynamic properties, J. Am. Chem. Soc., 1956, 78, 5469-5476. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

McCullough and Waddington, 1957
McCullough, J.P.; Waddington, G., Melting-point purity determinations: limitations as evidenced by calorimetric studies in the melting region, Anal. Chim. Acta, 1957, 17, 80. [all data]

Finke, Scott, et al., 1956, 2
Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Waddington, G., Cycloheptane, Cyclooctane and 1,3,5-Cycloheptatriene. Low Temperature Thermal Properties, Vapor Pressure and Derived Chemical Thermodynamic Prop., J. Am. Chem. Soc., 1956, 78, 5469. [all data]

Finke, Scott, et al., 1956, 3
Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Waddington, G., Cycloheptane, cyclooctane and 1,3,5-cycloheptatriene. Low temperature thermal properties, vapor pressure and derived chemical thermodynamic properties, J. Am. Chem. Soc., 1956, 78, 5469-54. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

Kkykj and Repas, 1973
Kkykj, J.; Repas, M., Petrochemia, 1973, 13, 179. [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]

Roth, Klaerner, et al., 1983
Roth, W.R.; Klaerner, F.G.; Gerit, F.; Grimme, W.; Koeser, H.G.; Busch, R.; Muskulus, B.; Breuckmann, R.; Scholz, B.P.; Lennartz, H.W., Stereochemistry of the bicyclo[2.1.0]pentane ring opening: thermolysis of tricyclo[3.2.0.0(,)]heptane derivatives, Chem. Ber., 1983, 116, 2717-2737. [all data]

Turner, Meador, et al., 1957
Turner, R.B.; Meador, W.R.; Winkler, R.E., Heats of hydrogenation. I. Apparatus and the heats of hydrogenation of bicyclo[2,2,1]heptene, bicyclo[2,2,1]heptadiene, bicyclo[2,2,2]octene and bicyclo[2,2,2]octadiene, J. Am. Chem. Soc., 1957, 79, 4116-4121. [all data]

Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A., Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes, J. Am. Chem. Soc., 1939, 61, 1868-1876. [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]

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]

Gorlitz and Gunther, 1969
Gorlitz, M.; Gunther, H., Protonenresonanz-spektroskopie ungesattigter ringsysteme-XIII, Tetrahedron, 1969, 25, 4467-4480. [all data]

Traeger and McLoughlin, 1978
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Notes

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