Cycloheptanol
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: QCRFMSUKWRQZEM-UHFFFAOYSA-N
- CAS Registry Number: 502-41-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Suberol
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, 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 |
---|---|---|---|---|---|
ΔcH°liquid | -4362. ± 1. | kJ/mol | Ccb | Skuratov, Kozina, et al., 1957 | At 20C; Corresponding ΔfHºliquid = -393. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -4429.2 | kJ/mol | Ccb | Zubova, 1901 | Corresponding ΔfHºliquid = -326. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 241.638 | J/mol*K | N/A | Adachi, Suga, et al., 1972 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
244.3 | 298. | Conti, Gianni, et al., 1976 | DH |
250.22 | 298.15 | Adachi, Suga, et al., 1972 | T = 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 |
---|---|---|---|---|---|
Tboil | 458.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 280.30 | K | N/A | Adachi, Suga, et al., 1972, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
64.7 | 299. | A | Stephenson and Malanowski, 1987 | Based on data from 284. to 323. K.; AC |
67.4 | 299. | N/A | Cabani, Conti, et al., 1975 | Based on data from 284. to 321. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.51 | 278.3 | Rute, Salud, et al., 2003 | AC |
1.6 | 280.3 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
16.98 | 172.2 | Domalski and Hearing, 1996 | CAL |
2.44 | 227.3 | ||
3.39 | 258.4 | ||
5.72 | 280.3 |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
128.2 | "crystaline | III"" | Adachi, Suga, et al., 1972 | DH |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.875 | 258.45 | crystaline, II | crystaline, I | Adachi, Suga, et al., 1972 | DH |
2.925 | 172.23 | crystaline, II' | crystaline, II | Adachi, Suga, et al., 1972 | between 162.50 and 176.50; DH |
0.554 | 227.26 | crystaline, III | crystaline, II | Adachi, Suga, et al., 1972 | DH |
0.05807 | 152.30 | crystaline, III' | crystaline, III | Adachi, Suga, et al., 1972 | DH |
1.604 | 280.30 | crystaline, I | liquid | Adachi, Suga, et al., 1972 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
3.39 | 258.45 | crystaline, II | crystaline, I | Adachi, Suga, et al., 1972 | DH |
2.44 | 227.26 | crystaline, III | crystaline, II | Adachi, Suga, et al., 1972 | DH |
0.38 | 152.30 | crystaline, III' | crystaline, III | Adachi, Suga, et al., 1972 | DH |
5.72 | 280.30 | crystaline, I | liquid | Adachi, Suga, et al., 1972 | DH |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: John E. Bartmess
De-protonation reactions
C7H13O- + =
By formula: C7H13O- + H+ = C7H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1559. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1532. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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.
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]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Ttriple Triple point temperature Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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