1-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
- IUPAC Standard InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N
- CAS Registry Number: 111-70-6
- 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. - Species with the same structure:
- Other names: Heptyl alcohol; n-Heptan-1-ol; n-Heptanol; n-Heptyl alcohol; Enanthic alcohol; Gentanol; 1-Hydroxyheptane; n-C7H15OH; Heptan-1-ol; Heptane-1-ol; Heptyl alcohol, n-; n-Heptanol-1; l'Alcool n-heptylique primaire; Alcohol C7; Enanthyl alcohol; 1-Heptyl alcohol; Heptanol-1; NSC 3703; 1-HeptanoI
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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:
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 |
|---|---|---|---|---|---|
| ΔfH°gas | -340. ± 40. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 485.8 ± 4.2 | J/mol*K | N/A | Green J.H.S., 1961 | Values obtained by applying the methylene increment to data for the lower alcohols [ Chermin H.A.G., 1961, Green J.H.S., 1961, Thermodynamics Research Center, 1997] are lower than this third-law entropy by 5.3-6.4 J/mol*K.; GT |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -403.4 ± 0.5 | kJ/mol | Ccb | Mosselman and Dekker, 1975 | ALS |
| ΔfH°liquid | -403.2 ± 0.8 | kJ/mol | Ccb | Hayes, 1971 | DRB |
| ΔfH°liquid | -398.8 ± 0.84 | kJ/mol | Ccb | Chao and Rossini, 1965 | see Rossini, 1934; ALS |
| ΔfH°liquid | -409.4 ± 2.3 | kJ/mol | Ccb | Green, 1960 | ALS |
| ΔfH°liquid | -460.4 ± 3.0 | kJ/mol | Ccb | Verkade and Coops, 1927 | estimated uncertainty; DRB |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -4637.8 ± 0.5 | kJ/mol | Ccb | Mosselman and Dekker, 1975 | Corresponding ΔfHºliquid = -403.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -4638.01 ± 0.79 | kJ/mol | Ccb | Hayes, 1971 | Corresponding ΔfHºliquid = -403.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -4642.52 ± 0.71 | kJ/mol | Ccb | Chao and Rossini, 1965 | see Rossini, 1934; Corresponding ΔfHºliquid = -398.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -4631.9 ± 2.3 | kJ/mol | Ccb | Green, 1960 | Corresponding ΔfHºliquid = -409.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -4631.90 | kJ/mol | Ccb | Verkade and Coops, 1927 | Corrected for 298 and 1 atm.; Corresponding ΔfHºliquid = -409.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 325.9 | J/mol*K | N/A | Parks, Kennedy, et al., 1956 | Extrapolation below 80 K, 65.06 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 270.8 | 298.15 | Vesely, Barcal, et al., 1989 | T = 298.15 to 318.15 K.; DH |
| 272.29 | 298.15 | Andreoli-Ball, Patterson, et al., 1988 | DH |
| 297.0 | 303.35 | Naziev and Bashirov, 1988 | T = 303 to 447 K. p = 0.1 MPa. Unsmoothed experimental datum given as 2.556 kJ/kg*K. Cp data given at pressures from 0.1 to 50 MPa.; DH |
| 273.67 | 298.15 | Zegers and Somsen, 1984 | DH |
| 278.9 | 302.97 | Griigo'ev, Yanin, et al., 1979 | T = 303 to 462 K. p = 0.98 bar.; DH |
| 274.1 | 298. | Hutchinson and Bailey, 1959 | DH |
| 278.57 | 298.15 | Parks, Kennedy, et al., 1956 | T = 80 to 300 K.; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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: 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
C7H15O- + =
By formula: C7H15O- + H+ = C7H16O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1567. ± 8.8 | kJ/mol | G+TS | Higgins and Bartmess, 1998 | gas phase |
| ΔrH° | 1564. ± 13. | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
| ΔrH° | 1559. ± 12. | kJ/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1540. ± 8.4 | kJ/mol | IMRE | Higgins and Bartmess, 1998 | gas phase |
| ΔrG° | 1536. ± 13. | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
| ΔrG° | 1531. ± 11. | kJ/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Green J.H.S., 1961
Green J.H.S.,
Thermodynamic properties of the normal alcohols C1-C12,
J. Appl. Chem., 1961, 11, 397-404. [all data]
Chermin H.A.G., 1961
Chermin H.A.G.,
Thermo data for petrochemicals. Part 28. Gaseous normal alcohols. The important thermo properties are presented for all the gaseous normal alcohols from methanol through n-decanol,
Petrol. Refiner, 1961, 40 (4), 127-130. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Mosselman and Dekker, 1975
Mosselman, C.; Dekker, H.,
Enthalpies of formation of n-alkan-1-ols,
J. Chem. Soc. Faraday Trans. 1, 1975, 417-424. [all data]
Hayes, 1971
Hayes, C.W.,
Bomb calorimetric studies on normal alkan-1-ols, steroregular polymethylmethacrylates, α-olefinic polymers, trioxane and oxygenated polymers,
Diss. Abs., 1971, 31, 5903-5904. [all data]
Chao and Rossini, 1965
Chao, J.; Rossini, F.D.,
Heats of combustion, formation, and isomerization of nineteen alkanols,
J. Chem. Eng. Data, 1965, 10, 374-379. [all data]
Rossini, 1934
Rossini, F.D.,
Heats of combustion and of formation of the normal aliphatic alcohols in the gaseous and liquid states, and the energies of their atomic linkages,
J. Res. NBS, 1934, 13, 189-197. [all data]
Green, 1960
Green, J.H.S.,
Revision of the values of the heats of formation of normal alcohols,
Chem. Ind. (London), 1960, 1215-1216. [all data]
Verkade and Coops, 1927
Verkade, P.E.; Coops, J., Jr.,
Calorimetric researches XIV. Heats of combustion of successive members of homologous series: the normal primary aliphatic alcohols,
Recl. Trav. Chim. Pays-Bas, 1927, 46, 903-917. [all data]
Parks, Kennedy, et al., 1956
Parks, G.S.; Kennedy, W.D.; Gates, R.R.; Mosley, J.R.; Moore, G.E.; Renquist, M.L.,
Thermal data on organic compounds. XXVI. Some heat capacity, entropy and free energy data for seven compounds containing oxygen.,
Not In System, 1956, 78, 56-59. [all data]
Vesely, Barcal, et al., 1989
Vesely, F.; Barcal, P.; Zabransky, M.; Svoboda, V.,
Heat capacities of 4-methyl-2-pentanone, 2,6-dimethyl-4-heptanone, 1-hexanol, 1-heptanol, and 1-octanol in the temperature range 298-318 K,
Collect. Czech. Chem. Commun., 1989, 54, 602-607. [all data]
Andreoli-Ball, Patterson, et al., 1988
Andreoli-Ball, L.; Patterson, D.; Costas, M.; Caceres-Alonso, M.,
Heat capacity and corresponding states in alkan-1-ol-n-alkane systems, J. Chem. Soc.,
Faraday Trans. 1, 1988, 84(11), 3991-4012. [all data]
Naziev and Bashirov, 1988
Naziev, Ya.M.; Bashirov, M.M.,
Isobaric specific heats of higher alcohols at elevated pressures,
Teplofiz. Vysok. Temp., 1988, 26, 58-62. [all data]
Zegers and Somsen, 1984
Zegers, H.C.; Somsen, G.,
Partial molar volumes and heat capacities in (dimethylformamide + an n-alkanol),
J. Chem. Thermodynam., 1984, 16, 225-235. [all data]
Griigo'ev, Yanin, et al., 1979
Griigo'ev, B.A.; Yanin, G.S.; Rastorguev, Yu.L.; Thermophysical parameters of alcohols, Tr. GIAP,
54, 1979, 57-64. [all data]
Hutchinson and Bailey, 1959
Hutchinson, E.; Bailey, L.G.,
A thermodynamic study of colloidal electrolyte solutions. II. Heat capacities of solubilized systems, experimental,
Z. Physik. Chem. [N.G.], 1959, 21, 30-37. [all data]
Higgins and Bartmess, 1998
Higgins, P.R.; Bartmess, J.E.,
The Gas Phase Acidities of Long Chain Alcohols.,
Int. J. Mass Spectrom., 1998, 175, 1-2, 71-79, https://doi.org/10.1016/S0168-1176(98)00125-6
. [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]
Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T.,
The gas phase acidity of aliphatic alcohols,
J. Am. Chem. Soc., 1983, 105, 2203. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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