Cycloheptanol

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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
Δcliquid-1042.6 ± 0.3kcal/molCcbSkuratov, Kozina, et al., 1957At 20C; Corresponding Δfliquid = -94.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-1058.6kcal/molCcbZubova, 1901Corresponding Δfliquid = -78.0 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid57.7529cal/mol*KN/AAdachi, Suga, et al., 1972DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
58.39298.Conti, Gianni, et al., 1976DH
59.804298.15Adachi, Suga, et al., 1972T = 13 to 300 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
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
Tboil458.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Ttriple280.30KN/AAdachi, Suga, et al., 1972, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
15.5299.AStephenson and Malanowski, 1987Based on data from 284. to 323. K.; AC
16.1299.N/ACabani, Conti, et al., 1975Based on data from 284. to 321. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
0.361278.3Rute, Salud, et al., 2003AC
0.38280.3Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
4.058172.2Domalski and Hearing, 1996CAL
0.583227.3
0.810258.4
1.37280.3

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
128.2"crystalineIII""Adachi, Suga, et al., 1972DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.209258.45crystaline, IIcrystaline, IAdachi, Suga, et al., 1972DH
0.6991172.23crystaline, II'crystaline, IIAdachi, Suga, et al., 1972between 162.50 and 176.50; DH
0.132227.26crystaline, IIIcrystaline, IIAdachi, Suga, et al., 1972DH
0.01388152.30crystaline, III'crystaline, IIIAdachi, Suga, et al., 1972DH
0.3834280.30crystaline, IliquidAdachi, Suga, et al., 1972DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.810258.45crystaline, IIcrystaline, IAdachi, Suga, et al., 1972DH
0.583227.26crystaline, IIIcrystaline, IIAdachi, Suga, et al., 1972DH
0.091152.30crystaline, III'crystaline, IIIAdachi, Suga, et al., 1972DH
1.37280.30crystaline, IliquidAdachi, Suga, et al., 1972DH

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:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C7H13O- + Hydrogen cation = Cycloheptanol

By formula: C7H13O- + H+ = C7H14O

Quantity Value Units Method Reference Comment
Δr372.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Δr366.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

Hydrogen + Cycloheptanone = Cycloheptanol

By formula: H2 + C7H12O = C7H14O

Quantity Value Units Method Reference Comment
Δr-14.94 ± 0.09kcal/molChydWiberg, Crocker, et al., 1991liquid phase; ALS
Δr-10.9 ± 0.3kcal/molChydWiberg, Crocker, et al., 1991gas phase; ALS

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 by: John E. Bartmess

De-protonation reactions

C7H13O- + Hydrogen cation = Cycloheptanol

By formula: C7H13O- + H+ = C7H14O

Quantity Value Units Method Reference Comment
Δr372.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr366.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

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 Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

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

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

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3107
NIST MS number 231724

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.


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-101150.1028.0Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
CapillaryOV-101180.1040.2Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
PackedApiezon L130.1022.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-101566.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101566.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1547.Peng, Yang, et al., 1991Program: not specified

References

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

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

Skuratov, Kozina, et al., 1957
Skuratov, S.M.; Kozina, M.L.; Shteher, S.M.; Varushyenko, R.M., The heats of combustion of several purified compounds, Thermochem. Bull. (Moscow State Univ.), March, 1957, 36-37. [all data]

Zubova, 1901
Zubova, P., Data about heat of combustion of compound cycle structure, Zh. Fiz. Khim., 1901, 33, 708-722. [all data]

Adachi, Suga, et al., 1972
Adachi, K.; Suga, H.; Seki, S., Calorimetric study of the glassy state. VII. Phase changes between the crystalline phases of cycloheptanol with various degrees of stability, Bull. Chem. Soc. Japan, 1972, 45, 1960-1972. [all data]

Conti, Gianni, et al., 1976
Conti, G.; Gianni, P.; Matteoli, E.; Mengheri, M., Capacita termiche molari di alcuni composti organici mono- e bifunzionali nel liquido puro e in soluzione acquosa a 25C, Chim. Ind. (Milan), 1976, 58, 225. [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]

Adachi, Suga, et al., 1972, 2
Adachi, K.; Suga, H.; Seki, S., Calorimetric Study of the Glassy State. VII. Phase Changes Between the Crystalline Phases of Cycloheptanol with Various Degrees of Stability, Bull. Chem. Soc. Jpn., 1972, 45, 1960-72. [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]

Cabani, Conti, et al., 1975
Cabani, Sergio; Conti, G.; Mollica, V.; Lepori, L., Thermodynamic study of dilute aqueous solutions of organic compounds. Part 4.---Cyclic and straight chain secondary alcohols, J. Chem. Soc., Faraday Trans. 1, 1975, 71, 0, 1943, https://doi.org/10.1039/f19757101943 . [all data]

Rute, Salud, et al., 2003
Rute, M.A.; Salud, J.; Negrier, P.; López, D.O.; Tamarit, J.Ll.; Puertas, R.; Barrio, M.; Mondieig, D., Two-Component System Cycloheptanol (C7) + Cyclooctanol (C8): An Extraordinary System, J. Phys. Chem. B, 2003, 107, 24, 5914-5921, https://doi.org/10.1021/jp022193d . [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]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

Cha and Lee, 1994
Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 1994, 38, 2, 108-120, retrieved from http://journal.kcsnet.or.kr/publi/dh/dh94n2/108.pdf. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 1989, 54, 6, 1515-1520, https://doi.org/10.1111/j.1365-2621.1989.tb05149.x . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

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