Heptanal
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N
- CAS Registry Number: 111-71-7
- 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: n-Heptaldehyde; n-Heptanal; n-Heptylaldehyde; Enanthal; Enanthaldehyde; Enanthic aldehyde; Enanthole; Heptaldehyde; Heptanaldehyde; Heptyl aldehyde; Oenanthal; Oenanthaldehyde; Oenanthic aldehyde; Oenanthol; n-C6H13CHO; 1-Heptanal; 1-Heptaldehyde; Heptan-1-al; NSC 2190
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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 |
---|---|---|---|---|---|
ΔfH°gas | -264. ± 4.2 | kJ/mol | Ccb | Nicholson, 1960 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 461.5 ± 4.2 | J/mol*K | N/A | Chermin, 1961 | GT |
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 |
---|---|---|---|---|---|
ΔfH°liquid | -312. ± 4. | kJ/mol | Ccb | Nicholson, 1960 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -4444. ± 4. | kJ/mol | Ccb | Nicholson, 1960 | Heat of formation derived by Cox and Pilcher, 1970; Corresponding ΔfHºliquid = -312. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 335.4 | J/mol*K | N/A | D'yakova and Vasil'ev, 1982 | DH |
S°liquid | 348.5 | J/mol*K | N/A | Parks, Kennedy, et al., 1956 | Extrapolation below 80 K, 56.69 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
230.78 | 298.15 | D'yakova and Vasil'ev, 1982 | Calculated from general equation: Cp(J/mol*K) = (112.44.2) - (59.943.46)x10-2T(K) + (10.930.74)x10-4T2 + (20.660.57)xnc (number of carbon atoms) + (2.650.19)x10-2Tnc.; DH |
250.33 | 298.15 | Parks, Kennedy, et al., 1956 | T = 80 to 300 K.; DH |
204.6 | 298. | von Reis, 1881 | T = 298 to 450 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 427. ± 3. | K | AVG | N/A | Average of 25 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 227. ± 10. | K | AVG | N/A | Average of 5 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 229.20 | K | N/A | Vasil'ev and Petrov, 1984 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 229.8 | K | N/A | Parks, Kennedy, et al., 1956, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 616.7 | K | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 0.6 K; by sealed ampule method; TRC |
Tc | 161.8 | K | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 0.4 K; by a flow method; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 31.60 | bar | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 0.25 bar; by the flow method; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.30 | mol/l | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 0.04 mol/l; by the sealed ampule method; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 48.7 | kJ/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 313. to 353. K.; AC |
ΔvapH° | 47.3 ± 0.1 | kJ/mol | N/A | D'yakova, Korichev, et al., 1981 | AC |
ΔvapH° | 48. ± 1. | kJ/mol | V | Nicholson, 1960 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
ΔvapH° | 48.0 | kJ/mol | N/A | Nicholson, 1960 | DRB |
ΔvapH° | 48.0 ± 1.3 | kJ/mol | EB | Turvey, Evans, et al., 1960 | See also Verevkin, Krasnykh, et al., 2003.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
332.8 | 0.040 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
62.0 | 300. | Stull, 1947 | Based on data from 285. to 428. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
285. to 428. | 2.60077 | 686.453 | -161.333 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
22.89 | 229.3 | D'yakova and Vasil'ev, 1980 | AC |
23.585 | 229.8 | Parks, Kennedy, et al., 1956 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
102.63 | 229.8 | Parks, Kennedy, et al., 1956 | DH |
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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
9.65 ± 0.02 | PE | Ashmore and Burgess, 1978 |
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: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | COPYRIGHT (C) 1988 by COBLENTZ SOCIETY INC. Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | DOW CHEMICAL COMPANY |
Source reference | COBLENTZ NO. 5731 |
Date | 1964/04/20 |
State | SOLUTION (10% CCl4 FOR 3800-1350, 10% CS2 FOR 1350-450 CM-1) |
Instrument | DOW KBr FOREPRISM-GRATING |
Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON |
Path length | 0.011 CM, 0.011 CM SPECTRAL CONTAMINATION DUE TO CS2 AROUND 850 AND CCl4 AROUND 1550 CM-1 HAVE BEEN SUBTRACTED |
Resolution | 2 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Nicholson, 1960
Nicholson, G.R.,
478. The heats of combustion of butanal and heptanal,
J. Chem. Soc., 1960, 2377-2378. [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]
Chermin, 1961
Chermin, H.A.G.,
Thermo data for petrochemicals. Part 27: Gaseous normal aldehydes. The important thermo properties are presented for all the gaseous normal aldehydes from formaldehyde through decaldehyde,
Pet. Refin., 1961, 40, 181-184. [all data]
D'yakova and Vasil'ev, 1982
D'yakova, G.N.; Vasil'ev, I.A.,
Thermodynamic properties of aliphatic aldehydes, 1982, Termodin. [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]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [all data]
Vasil'ev and Petrov, 1984
Vasil'ev, I.A.; Petrov, V.M.,
Thermodynamic Properties of Oxygen-containing Organic Compounds, Handbook, Soedinenii: Khimya, Leningrad, p 240, 1984. [all data]
Parks, Kennedy, et al., 1956, 2
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,
J. Am. Chem. Soc., 1956, 78, 56-9. [all data]
Gude and Teja, 1994
Gude, M.T.; Teja, A.S.,
The Critical Properties of Several n-Alkanals, Tetralin and NMP,
Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Series No. 2, p.174-83. [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]
D'yakova, Korichev, et al., 1981
D'yakova, G.N.; Korichev, G.L.; Korkhova, A.D.; Vasil'eva, T.F.; Vasil'ev, I.A.,
Zh. Prikl. Khim. (Leningrad), 1981, 54, 1644. [all data]
Turvey, Evans, et al., 1960
Turvey, J.R.; Evans, J.M.; Bhavanandan, V.P.; Wannigama, G.P.; Biddle, P.; Lane, E.S.; Willans, J.L.; Swinbourne, E.S.; Giral, F.; Hahn, L. Rodriguez; Hargreaves, G.B.; Peacock, R.D.; Schoental, R.; Cambie, R.C.; Nicholson, G.R.,
Notes,
J. Chem. Soc., 1960, 2366, https://doi.org/10.1039/jr9600002366
. [all data]
Verevkin, Krasnykh, et al., 2003
Verevkin, Sergey P.; Krasnykh, Eugen L.; Vasiltsova, Tatiana V.; Koutek, Bohumir; Doubsky, Jan; Heintz, Andreas,
Vapor pressures and enthalpies of vaporization of a series of the linear aliphatic aldehydes,
Fluid Phase Equilibria, 2003, 206, 1-2, 331-339, https://doi.org/10.1016/S0378-3812(03)00035-9
. [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]
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]
D'yakova and Vasil'ev, 1980
D'yakova, G.N.; Vasil'ev, I.A.,
Study of the thermodynamic properties of octanal and decanal,
B.S.R. Inst. Neftekhim. Protsessov (Leningrad), 1980, (1), 51. [all data]
Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R.,
Photoelectron spectra of the unbranched C5-C7 alkenes, aldehydes and ketones,
J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature 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 ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion 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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