Heptane
- Formula: C7H16
- Molecular weight: 100.2019
- IUPAC Standard InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
- CAS Registry Number: 142-82-5
- 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. - Isotopologues:
- Other names: n-Heptane; Dipropylmethane; Heptyl hydride; Skellysolve C; n-C7H16; Eptani; Heptan; Heptanen; Gettysolve-C; NSC 62784
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Gas phase thermochemistry data
Go To: Top, 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -44.89 ± 0.19 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
ΔfH°gas | -45.24 | kcal/mol | N/A | Davies and Gilbert, 1941 | Value computed using ΔfHliquid° value of -225.9±1.3 kj/mol from Davies and Gilbert, 1941 and ΔvapH° value of 36.6 kj/mol from Prosen and Rossini, 1945.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
30.509 | 200. | Scott D.W., 1974 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1944, Pitzer K.S., 1946].; GT |
36.960 | 273.15 | ||
39.48 ± 0.07 | 298.15 | ||
39.670 | 300. | ||
50.349 | 400. | ||
60.251 | 500. | ||
68.700 | 600. | ||
75.801 | 700. | ||
81.800 | 800. | ||
86.900 | 900. | ||
91.200 | 1000. | ||
94.900 | 1100. | ||
98.100 | 1200. | ||
101.00 | 1300. | ||
104.00 | 1400. | ||
106.00 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.770 ± 0.045 | 357.10 | Waddington G., 1947 | GT |
47.510 ± 0.048 | 373.15 | ||
50.370 ± 0.050 | 400.40 | ||
53.850 ± 0.055 | 434.35 | ||
57.000 ± 0.057 | 466.10 |
Gas phase ion energetics data
Go To: Top, Gas 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.93 ± 0.10 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.15 | EST | Luo and Pacey, 1992 | LL |
9.93 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
9.83 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
9.91 | EQ | Lias, Ausloos, et al., 1976 | LLK |
9.90 ± 0.05 | PI | Brehm, 1966 | RDSH |
10.16 | PE | Turner and Al-Joboury, 1964 | RDSH |
10.08 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3+ | 27.9 ± 0.2 | ? | EI | Olmsted, Street, et al., 1964 | RDSH |
C2H5+ | 12.89 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C3H5+ | 12.7 ± 0.1 | ? | PI | Brehm, 1966 | RDSH |
C3H6+ | 10.7 ± 0.1 | C4H10 | PI | Brehm, 1966 | RDSH |
C3H6+ | 10.97 ± 0.08 | C4H10 | PI | Steiner, Giese, et al., 1961 | RDSH |
C3H7+ | 11.58 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C3H7+ | 11.05 ± 0.05 | ? | PI | Brehm, 1966 | RDSH |
C4H7+ | 11.5 ± 0.1 | ? | PI | Brehm, 1966 | RDSH |
C4H8+ | 10.56 ± 0.05 | C3H8 | PI | Brehm, 1966 | RDSH |
C4H8+ | 10.97 ± 0.03 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.72 | C3H7 | EI | Potzinger and Bunau, 1969 | RDSH |
C4H9+ | 10.56 ± 0.05 | C3H7 | PI | Brehm, 1966 | RDSH |
C4H9+ | 11.19 ± 0.07 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 10.33 | C2H6 | EI | Lewis and Hamill, 1970 | RDSH |
C5H10+ | 10.40 ± 0.05 | C2H6 | PI | Brehm, 1966 | RDSH |
C5H10+ | 11.035 ± 0.025 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 10.66 | C2H5 | EI | Potzinger and Bunau, 1969 | RDSH |
C5H11+ | 10.43 ± 0.05 | C2H5 | PI | Brehm, 1966 | RDSH |
C5H11+ | 10.96 ± 0.085 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C6H12+ | 11.145 ± 0.035 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C6H13+ | 10.7 ± 0.1 | CH3 | PI | Brehm, 1966 | RDSH |
C6H13+ | 10.93 ± 0.11 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of combustion and formation of the paraffin hydrocarbons at 25° C,
J. Res. NBS, 1945, 263-267. [all data]
Davies and Gilbert, 1941
Davies, G.F.; Gilbert, E.C.,
Heats of combustion and formation of the nine isomeric heptanes in the liquid state,
J. Am. Chem. Soc., 1941, 63, 2730-2732. [all data]
Scott D.W., 1974
Scott D.W.,
Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]
Scott D.W., 1974, 2
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
J. Chem. Phys., 1974, 60, 3144-3165. [all data]
Pitzer K.S., 1944
Pitzer K.S.,
Thermodynamics of gaseous paraffins. Specific heat and related properties,
Ind. Eng. Chem., 1944, 36, 829-831. [all data]
Pitzer K.S., 1946
Pitzer K.S.,
The entropies and related properties of branched paraffin hydrocarbons,
Chem. Rev., 1946, 39, 435-447. [all data]
Waddington G., 1947
Waddington G.,
An improved flow calorimeter. Experimental vapor heat capacities and heats of vaporization of n-heptane and 2,2,3-trimethylbutane,
J. Am. Chem. Soc., 1947, 69, 22-30. [all data]
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
Lias, 1982
Lias, S.G.,
Thermochemical information from ion-molecule rate constants,
Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]
Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P.,
Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects,
J. Am. Chem. Soc., 1981, 103, 5342. [all data]
Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z.,
Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials,
Int. J. Chem. Kinet., 1976, 8, 725. [all data]
Brehm, 1966
Brehm, B.,
Massenspektrometrische Untersuchung der Photoionisation von Molekulen,
Z. Naturforsch., 1966, 21a, 196. [all data]
Turner and Al-Joboury, 1964
Turner, D.W.; Al-Joboury, M.I.,
Molecular photoelectron spectroscopy,
Bull. Soc. Chim. Belges, 1964, 73, 428. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S.,
Excess-kinetic-energy ions in organic mass spectra,
J. Chem. Phys., 1964, 40, 2114. [all data]
Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v.,
Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung,
Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]
Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
J. Chem. Phys., 1961, 34, 189. [all data]
Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H.,
Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer,
J. Chem. Phys., 1970, 52, 6348. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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