4-Heptanone
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N
- CAS Registry Number: 123-19-3
- 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: Butyrone; Dipropyl ketone; GBL; Propyl ketone; (n-C3H7)2CO; Heptan-4-one; Di-n-propyl ketone; UN 2710; NSC 8692
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, IR 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -71.30 ± 0.31 | kcal/mol | Ccb | Dubois and Herzog, 1972 |
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 417. ± 3. | K | AVG | N/A | Average of 30 out of 31 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 240.7 | K | N/A | Timmermans, 1927 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 240.6 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 602.0 | K | N/A | Pulliam, Gude, et al., 1994 | Uncertainty assigned by TRC = 0.2 K; by the sealed ampule method; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.30 | mol/l | N/A | Pulliam, Gude, et al., 1994 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11.4 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 343. to 383. K.; AC |
ΔvapH° | 11.0 ± 0.1 | kcal/mol | GCC | Saluja, Peacock, et al., 1979 | AC |
ΔvapH° | 11.2 | kcal/mol | N/A | Ambrose, Ellender, et al., 1975 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
10.9 | 319. | A | Stephenson and Malanowski, 1987 | Based on data from 304. to 490. K. See also Ambrose, Ellender, et al., 1975.; AC |
13.7 | 311. | A | Stephenson and Malanowski, 1987 | Based on data from 296. to 417. K. See also Stull, 1947.; AC |
9.73 | 303. | N/A | Rintelen, Saylor, et al., 1937 | Based on data from 283. to 323. K.; 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 |
---|---|---|---|---|---|
296. to 416.9 | 5.94406 | 2199.856 | -46.879 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.190 | 236. | Fiege, Joh, et al., 1996 | AC |
3.862 | 240.2 | Fiege, Joh, et al., 1996 | AC |
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 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
C7H13O- + =
By formula: C7H13O- + H+ = C7H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 362.9 ± 2.4 | kcal/mol | D-EA | Zimmerman, Reed, et al., 1977 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 355.7 ± 2.6 | kcal/mol | H-TS | Zimmerman, Reed, et al., 1977 | gas phase |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Dubois and Herzog, 1972
Dubois, J.-E.; Herzog, H.,
Heats of formation of aliphatic ketones: Structure correlation based on environment treatment,
J. Chem. Soc. Chem. Commun., 1972, 932-933. [all data]
Timmermans, 1927
Timmermans, J.,
The Melting Point of Organic Substances,
Bull. Soc. Chim. Belg., 1927, 36, 502. [all data]
Timmermans, 1921
Timmermans, J.,
The Freezing Points of Organic Substances IV. New Exp. Determinations,
Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]
Pulliam, Gude, et al., 1994
Pulliam, M.K.; Gude, M.T.; Teja, A.S.,
The Critical Properties of Twelve Isomeric n-Alkanones with Six to Nine Carbon Atoms,
Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Ser. No. 2, p. 184-87. [all data]
Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G.,
Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times,
Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3
. [all data]
Saluja, Peacock, et al., 1979
Saluja, P.P.S.; Peacock, L.A.; Fuchs, R.,
Enthalpies of interaction of aliphatic ketones with polar and nonpolar solvents,
J. Am. Chem. Soc., 1979, 101, 1958-1962. [all data]
Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R.,
Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones,
The Journal of Chemical Thermodynamics, 1975, 7, 5, 453-472, https://doi.org/10.1016/0021-9614(75)90275-X
. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Rintelen, Saylor, et al., 1937
Rintelen, J.C.; Saylor, J.H.; Gross, P.M.,
The Densities and Vapor Pressures of Some Alkylbenzenes, Aliphatic Ketones and n-Amyl Chloride 1,
J. Am. Chem. Soc., 1937, 59, 6, 1129-1130, https://doi.org/10.1021/ja01285a050
. [all data]
Fiege, Joh, et al., 1996
Fiege, C.; Joh, R.; Petri, M.; Gmehling, J.,
Solid-Liquid Equilibria for Different Heptanones with Benzene, Cyclohexane, and Ethanol,
J. Chem. Eng. Data, 1996, 41, 6, 1431-1433, https://doi.org/10.1021/je960140h
. [all data]
Zimmerman, Reed, et al., 1977
Zimmerman, A.H.; Reed, K.J.; Brauman, J.I.,
Photodetachment of electrons from enolate anions. Gas phase electron affinities of enolate radicals,
J. Am. Chem. Soc., 1977, 99, 7203. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, References
- Symbols used in this document:
Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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