Heptane

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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
ΔfH°gas-187.8 ± 0.79kJ/molCcbProsen and Rossini, 1945ALS
ΔfH°gas-189.3kJ/molN/ADavies and Gilbert, 1941Value 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 (J/mol*K) Temperature (K) Reference Comment
127.65200.Scott D.W., 1974Recommended 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
154.64273.15
165.2 ± 0.3298.15
165.98300.
210.66400.
252.09500.
287.44600.
317.15700.
342.25800.
363.59900.
381.581000.
397.061100.
410.451200.
422.581300.
435.141400.
443.501500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
191.50 ± 0.19357.10Waddington G., 1947GT
198.78 ± 0.20373.15
210.75 ± 0.21400.40
225.31 ± 0.23434.35
238.49 ± 0.24466.10

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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
Tboil371.5 ± 0.3KAVGN/AAverage of 215 out of 227 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus182.6 ± 0.4KAVGN/AAverage of 51 out of 52 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple182.56 ± 0.03KAVGN/AAverage of 26 out of 31 values; Individual data points
Quantity Value Units Method Reference Comment
Tc540. ± 2.KAVGN/AAverage of 27 values; Individual data points
Quantity Value Units Method Reference Comment
Pc27.4 ± 0.3barAVGN/AAverage of 18 out of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.428l/molN/AAmbrose and Tsonopoulos, 1995 
Vc0.425l/molN/AZawisza and Vejrosta, 1982Uncertainty assigned by TRC = 0.001 l/mol; Visual; TRC
Quantity Value Units Method Reference Comment
ρc2.35 ± 0.07mol/lAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
ΔvapH°36. ± 3.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
31.77371.6N/AMajer and Svoboda, 1985 
34.7345.N/ASegura, Wisniak, et al., 2002Based on data from 330. to 371. K.; AC
35.2343.N/AOrtega, González, et al., 2001Based on data from 328. to 393. K.; AC
36.1312.AStephenson and Malanowski, 1987Based on data from 297. to 375. K. See also Forziati, Norris, et al., 1949.; AC
36.1313.N/AMichou-Saucet, Jose, et al., 1984Based on data from 298. to 338. K.; AC
36.1313.N/ASipowska and Wieczorek, 1984Based on data from 298. to 363. K.; AC
35.6 ± 0.1313.CMajer, Svoboda, et al., 1979AC
34.4 ± 0.1333.CMajer, Svoboda, et al., 1979AC
33.1 ± 0.1353.CMajer, Svoboda, et al., 1979AC
36.4303.N/AVan Ness, Soczek, et al., 1967Based on data from 288. to 348. K.; AC
34.5 ± 0.1331.CWaddington, Todd, et al., 1947AC
33.2 ± 0.1350.CWaddington, Todd, et al., 1947AC
35.4328.N/AThomson, 1946Based on data from 313. to 398. K.; AC
36.0314.MMWillingham, Taylor, et al., 1945Based on data from 299. to 372. K.; AC
32.0371.CPitzer K.S., 1940AC
35.5325.EBSmith, 1940Based on data from 310. to 397. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
298. to 363.53.660.2831540.2Majer and Svoboda, 1985 

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
185.29 to 295.604.818031635.409-27.338Carruth and Kobayashi, 1973Coefficents calculated by NIST from author's data.
299.07 to 372.434.028321268.636-56.199Williamham, Taylor, et al., 1945 

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
57.9183.BBondi, 1963AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
13.990182.57Van Miltenburg, Van den Berg, et al., 1987DH
14.053182.59Schaake, Offringa, et al., 1979DH
14.037182.55Huffman, Gross, et al., 1961DH
14.037182.55McCullough and Messerly, 1961DH
14.022182.56Douglas, Furukawa, et al., 1954DH
14.022182.56Ginnings and Furukawa, 1953DH
14.0407182.52Pitzer K.S., 1940DH
14.059182.7Meijer, Blok, et al., 1977DH
14.061182.56Van Miltenburg, 1972DH
14.0306182.56Oetting F.L., 1963DH
14.04182.6Domalski and Hearing, 1996AC
14.163182.2Huffman, Parks, et al., 1930DH
14.163182.2Parks, Huffman, et al., 1930DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
76.96182.59Schaake, Offringa, et al., 1979DH
76.89182.55Huffman, Gross, et al., 1961DH
76.89182.55McCullough and Messerly, 1961DH
78.81182.56Douglas, Furukawa, et al., 1954DH
76.81182.56Ginnings and Furukawa, 1953DH
76.93182.52Pitzer K.S., 1940DH
77.0182.7Meijer, Blok, et al., 1977DH
77.02182.56Van Miltenburg, 1972DH
76.81182.56Oetting F.L., 1963DH
77.73182.2Huffman, Parks, et al., 1930DH
77.73182.2Parks, Huffman, et al., 1930DH

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
182.586crystaline, IliquidHolzhauer and Ziegler, 1975DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, 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:
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Manganese, tricarbonyl(η5-2,4-cyclopentadien-1-yl)- (solution) + Heptane (solution) = C14H21MnO2 (solution) + Carbon monoxide (solution)

By formula: C8H5MnO3 (solution) + C7H16 (solution) = C14H21MnO2 (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°196. ± 7.kJ/molAVGN/AAverage of 18 values; Individual data points

Chromium hexacarbonyl (solution) + Heptane (solution) = C12H16CrO5 (solution) + Carbon monoxide (solution)

By formula: C6CrO6 (solution) + C7H16 (solution) = C12H16CrO5 (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°113. ± 3.kJ/molAVGN/AAverage of 13 values; Individual data points

C12H16CrO5 (solution) = Heptane (solution) + C5CrO5 (solution)

By formula: C12H16CrO5 (solution) = C7H16 (solution) + C5CrO5 (solution)

Quantity Value Units Method Reference Comment
ΔrH°40.2kJ/molN/AMorse, Parker, et al., 1989solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Cr-CO bond in Cr(CO)6, 154.0 kJ/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Cr(CO)6(solution) + n-C7H16(solution) = Cr(CO)5(n-C7H16)(solution) + CO(solution), 113.8 kJ/mol Morse, Parker, et al., 1989; MS
ΔrH°41.kJ/molN/AYang, Vaida, et al., 1988solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Cr-CO bond in Cr(CO)6, 154.0 kJ/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Cr(CO)6(solution) + n-C7H16(solution) = Cr(CO)5(n-C7H16)(solution) + CO(solution), 112.9 kJ/mol Yang, Peters, et al., 1986; MS

Hydrogen + 1-Heptene = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-125. ± 2.kJ/molAVGN/AAverage of 6 values; Individual data points

C12H16MoO5 (solution) = C5MoO5 (solution) + Heptane (solution)

By formula: C12H16MoO5 (solution) = C5MoO5 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°36.4kJ/molN/AMorse, Parker, et al., 1989solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Mo-CO bond in Mo(CO)6, 169.5 kJ/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Mo(CO)6(solution) + n-C7H16(solution) = Mo(CO)5(n-C7H16)(solution) + CO(solution), 133.1 kJ/mol Morse, Parker, et al., 1989; MS

C12H16O5W (solution) = C5O5W (solution) + Heptane (solution)

By formula: C12H16O5W (solution) = C5O5W (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°56.1kJ/molN/AMorse, Parker, et al., 1989solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of W-CO bond in W(CO)6, 192.5 kJ/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction W(CO)6(solution) + n-C7H16(solution) = W(CO)5(n-C7H16)(solution) + CO(solution), 136.4 kJ/mol Morse, Parker, et al., 1989; MS

Molybdenum hexacarbonyl (solution) + Heptane (solution) = C12H16MoO5 (solution) + Carbon monoxide (solution)

By formula: C6MoO6 (solution) + C7H16 (solution) = C12H16MoO5 (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°135. ± 12.kJ/molPACJohnson, Popov, et al., 1991solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation.; MS
ΔrH°133.1 ± 5.4kJ/molPACMorse, Parker, et al., 1989solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation; MS

Hydrogen + (Z)-3-Heptene = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-118.5 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone; ALS
ΔrH°-117.2 ± 2.8kJ/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane; ALS

Heptane = Pentane, 3-ethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-0.59 ± 0.96kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-2.2 ± 1.1kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Heptane = Pentane, 2,2-dimethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-14.3 ± 1.2kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-18.6 ± 1.3kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Heptane = Pentane, 2,3-dimethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-9.1 ± 1.1kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-11.7 ± 1.3kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Heptane = Pentane, 2,4-dimethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-10.6 ± 0.67kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-14.2 ± 0.92kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Heptane = Pentane, 3,3-dimethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-10.2 ± 0.63kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-13.6 ± 0.88kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Heptane = Butane, 2,2,3-trimethyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-12.6 ± 0.92kJ/molCcbProsen and Rossini, 1941liquid phase; Heat of Isomerization; ALS
ΔrH°-17.4 ± 1.1kJ/molCcbProsen and Rossini, 1941gas phase; Heat of Isomerization; ALS

Tungsten hexacarbonyl (solution) + Heptane (solution) = C12H16O5W (solution) + Carbon monoxide (solution)

By formula: C6O6W (solution) + C7H16 (solution) = C12H16O5W (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°136.4 ± 1.7kJ/molPACMorse, Parker, et al., 1989solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS

Benzenechromiumtricarbonyl (solution) + Heptane (solution) = C15H22CrO2 (solution) + Carbon monoxide (solution)

By formula: C9H6CrO3 (solution) + C7H16 (solution) = C15H22CrO2 (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°137.2 ± 1.3kJ/molPACBurkey, 1990solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS

Vanadium, tetracarbonyl(η5-2,4-cyclopentadien-1-yl)- (solution) + Heptane (solution) = C15H21O3V (solution) + Carbon monoxide (solution)

By formula: C9H5O4V (solution) + C7H16 (solution) = C15H21O3V (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°107. ± 13.kJ/molPACJohnson, Popov, et al., 1991solvent: Heptane; The reaction enthalpy relies on 0.80 for the quantum yield of CO dissociation.; MS

C12H16CrO5 (solution) + 1,3-Diazine (solution) = Heptane (solution) + C10H5CrNO5 (solution)

By formula: C12H16CrO5 (solution) + C4H4N2 (solution) = C7H16 (solution) + C10H5CrNO5 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-84.1 ± 1.7kJ/molPACYang, Vaida, et al., 1988solvent: Heptane; MS

Hydrogen + 2-Heptene, (E)- = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-114.1 ± 0.5kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone; ALS

Hydrogen + 3-Heptene, (E)- = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-114.7 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone; ALS

C14H21MnO2 (solution) + Tetrahydrofuran (solution) = C11H13MnO3 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + C4H8O (solution) = C11H13MnO3 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-67.4 ± 5.9kJ/molPACKlassen, Selke, et al., 1990solvent: Heptane; MS

Hydrogen + (Z)-2-Heptene = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-115.6 ± 0.4kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone; ALS

C12H16CrO5 (solution) + Tetrahydrofuran (solution) = C9H8CrO6 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C4H8O (solution) = C9H8CrO6 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-51.9 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

C12H16CrO5 (solution) + Acetone (solution) = Heptane (solution) + C8H6CrO6 (solution)

By formula: C12H16CrO5 (solution) + C3H6O (solution) = C7H16 (solution) + C8H6CrO6 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-56.5 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

C12H16CrO5 (solution) + Tributylamine (solution) = C17H27CrNO5 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C12H27N (solution) = C17H27CrNO5 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-51.0 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

C12H16CrO5 (solution) + 1-Hexene (solution) = C11H12CrO5 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C6H12 (solution) = C11H12CrO5 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-51.0 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

C14H21MnO2 (solution) + Acetone (solution) = C10H11MnO3 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + C3H6O (solution) = C10H11MnO3 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-72.8 ± 4.2kJ/molPACKlassen, Selke, et al., 1990solvent: Heptane; MS

C14H21MnO2 (solution) + Methylene chloride (solution) = C8H7Cl2MnO2 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + CH2Cl2 (solution) = C8H7Cl2MnO2 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-37.7 ± 4.2kJ/molPACYang and Yang, 1992solvent: Heptane; MS

C14H21MnO2 (solution) + Methane, dibromo- (solution) = C8H7Br2MnO2 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + CH2Br2 (solution) = C8H7Br2MnO2 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-51.0 ± 5.0kJ/molPACYang and Yang, 1992solvent: Heptane; MS

C12H16CrO5 (solution) + Ethanol (solution) = C7H5CrO6 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C2H6O (solution) = C7H5CrO6 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-57.7 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

C12H16CrO5 (solution) + Acetonitrile (solution) = C8H6CrNO5 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C2H3N (solution) = C8H6CrNO5 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-76.1 ± 5.0kJ/molPACYang, Peters, et al., 1986solvent: Heptane; MS

2-Heptyne + 2Hydrogen = Heptane

By formula: C7H12 + 2H2 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-272.4 ± 1.3kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 3-Heptyne = Heptane

By formula: 2H2 + C7H12 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-270.4 ± 1.5kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 1-Heptyne = Heptane

By formula: 2H2 + C7H12 = C7H16

Quantity Value Units Method Reference Comment
ΔrH°-291.4 ± 1.6kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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 ± 0.10eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.15ESTLuo and Pacey, 1992LL
9.93 ± 0.10EVALLias, 1982LBLHLM
9.83 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
9.91EQLias, Ausloos, et al., 1976LLK
9.90 ± 0.05PIBrehm, 1966RDSH
10.16PETurner and Al-Joboury, 1964RDSH
10.08PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+27.9 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
C2H5+12.89?EIPotzinger and Bunau, 1969RDSH
C3H5+12.7 ± 0.1?PIBrehm, 1966RDSH
C3H6+10.7 ± 0.1C4H10PIBrehm, 1966RDSH
C3H6+10.97 ± 0.08C4H10PISteiner, Giese, et al., 1961RDSH
C3H7+11.58?EIPotzinger and Bunau, 1969RDSH
C3H7+11.05 ± 0.05?PIBrehm, 1966RDSH
C4H7+11.5 ± 0.1?PIBrehm, 1966RDSH
C4H8+10.56 ± 0.05C3H8PIBrehm, 1966RDSH
C4H8+10.97 ± 0.03C3H8PISteiner, Giese, et al., 1961RDSH
C4H9+10.72C3H7EIPotzinger and Bunau, 1969RDSH
C4H9+10.56 ± 0.05C3H7PIBrehm, 1966RDSH
C4H9+11.19 ± 0.07C3H7PISteiner, Giese, et al., 1961RDSH
C5H10+10.33C2H6EILewis and Hamill, 1970RDSH
C5H10+10.40 ± 0.05C2H6PIBrehm, 1966RDSH
C5H10+11.035 ± 0.025C2H6PISteiner, Giese, et al., 1961RDSH
C5H11+10.66C2H5EIPotzinger and Bunau, 1969RDSH
C5H11+10.43 ± 0.05C2H5PIBrehm, 1966RDSH
C5H11+10.96 ± 0.085C2H5PISteiner, Giese, et al., 1961RDSH
C6H12+11.145 ± 0.035CH4PISteiner, Giese, et al., 1961RDSH
C6H13+10.7 ± 0.1CH3PIBrehm, 1966RDSH
C6H13+10.93 ± 0.11CH3PISteiner, Giese, et al., 1961RDSH

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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

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Origin D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 61276

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References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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.

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
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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]

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Majer and Svoboda, 1985
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Segura, Wisniak, et al., 2002
Segura, Hugo; Wisniak, Jaime; Galindo, Graciela; Reich, Ricardo, Phase Equilibria in the Systems 1-Hexene + Heptane and 1-Hexene + Ethyl 1,1-Dimethylethyl Ether + Heptane at 94.00 kPa, Physics and Chemistry of Liquids, 2002, 40, 1, 67-81, https://doi.org/10.1080/00319100208086650 . [all data]

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Forziati, Norris, et al., 1949
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Sipowska and Wieczorek, 1984
Sipowska, Jadwiga T.; Wieczorek, Stefan A., Vapour pressures and excess Gibbs free energies of (cyclohexanol + n-heptane) between 303.147 and 373.278 K, The Journal of Chemical Thermodynamics, 1984, 16, 7, 693-699, https://doi.org/10.1016/0021-9614(84)90051-X . [all data]

Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí, Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method, Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637 . [all data]

Van Ness, Soczek, et al., 1967
Van Ness, Hendrick C.; Soczek, C.A.; Peloquin, G.L.; Machado, R.L., Thermodynamic excess properties of three alcohol-hydrocarbon systems, J. Chem. Eng. Data, 1967, 12, 2, 217-224, https://doi.org/10.1021/je60033a017 . [all data]

Waddington, Todd, et al., 1947
Waddington, Guy; Todd, Samuel S.; Huffman, Hugh M., An Improved Flow Calorimeter. Experimental Vapor Heat Capacities and Heats of Vaporization of n-Heptane and 2,2,3-Trimethylbutane 1, J. Am. Chem. Soc., 1947, 69, 1, 22-30, https://doi.org/10.1021/ja01193a007 . [all data]

Thomson, 1946
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Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Pitzer K.S., 1940
Pitzer K.S., The thermodynamics of n-heptane and 2,2,4-trimethylpentane, including heat capacities, heats of fusion and vaporization and entropies, J. Am. Chem. Soc., 1940, 62, 1224-1227. [all data]

Smith, 1940
Smith, E.R., Boiling points of n-heptane and 2,2,4-trimethylpentane over the range 100- to 1,500-millimeter pressure, J. RES. NATL. BUR. STAN., 1940, 24, 3, 229-17, https://doi.org/10.6028/jres.024.010 . [all data]

Carruth and Kobayashi, 1973
Carruth, Grant F.; Kobayashi, Riki, Vapor pressure of normal paraffins ethane through n-decane from their triple points to about 10 mm mercury, J. Chem. Eng. Data, 1973, 18, 2, 115-126, https://doi.org/10.1021/je60057a009 . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

Bondi, 1963
Bondi, A., Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments., J. Chem. Eng. Data, 1963, 8, 3, 371-381, https://doi.org/10.1021/je60018a027 . [all data]

Van Miltenburg, Van den Berg, et al., 1987
Van Miltenburg, J.C.; Van den Berg, G.J.K.; Van Bommel, M.J., Construction of an adiabatic calorimeter. Measurements of the molar heat capacity of synthetic sapphire and of n-heptane, J. Chem. Thermodynam., 1987, 19, 1129-1137. [all data]

Schaake, Offringa, et al., 1979
Schaake, R.C.F.; Offringa, J.C.A.; van der Berg, G.J.K.; van Miltenburg, J.C., Phase transitions in solids, studied by adiabatic calorimetry. I. Design and test of an automatic adiabatic calorimeter, J. Royal Netherlands Chem. Soc., 1979, 98, 408-412. [all data]

Huffman, Gross, et al., 1961
Huffman, H.M.; Gross, M.E.; Scott, D.W.; McCullough, I.P., Low temperature thermodynamic properties of six isomeric heptanes, J. Phys. Chem., 1961, 65, 495-503. [all data]

McCullough and Messerly, 1961
McCullough, J.P.; Messerly, J.F., The chemical thermodynamic properties of hydrocarbons and related substances, Bureau of Mines Bulletin, 1961, 596, pp. [all data]

Douglas, Furukawa, et al., 1954
Douglas, T.B.; Furukawa, G.T.; McCoskey, R.E.; Ball, A.F., Calorimetric properties of normal heptane from 0 to 520 K, J. Res., 1954, NBS 53, 139-153. [all data]

Ginnings and Furukawa, 1953
Ginnings, D.C.; Furukawa, G.T., Heat capacity standards for the range 14 to 1200°K, J. Am. Chem. Soc., 1953, 75, 522-527. [all data]

Meijer, Blok, et al., 1977
Meijer, E.L.; Blok, J.G.; Kroon, J.; Oonk, H.A.J., The carvoxime system. IV. Heat capacities and enthalpies of melting of DL-carvoxime, L-carvoxime and standard n-heptane, Thermochim. Acta, 1977, 20, 325-334. [all data]

Van Miltenburg, 1972
Van Miltenburg, J.C., Construction of an adiabatic calorimeter. Thermodynamic properties of standard n-heptane from 155 to 270K and of 2,2-dichloropropane from 135 to 270K, J. Chem. Thermodynam., 1972, 4, 773-782. [all data]

Oetting F.L., 1963
Oetting F.L., The heat capacity and entropy of 2-methyl-2-propanol from 15 to 330 K, J. Phys. Chem., 1963, 67, 2757-2761. [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]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Thomas, S.B., Thermal data on organic compounds. VIII. The heat capacities, entropies and free energies of the isomeric heptanes, J. Am. Chem. Soc., 1930, 52, 3241-3251. [all data]

Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-1041. [all data]

Holzhauer and Ziegler, 1975
Holzhauer, J.K.; Ziegler, W.T., Temperature dependence of excess thermodynamic properties of n-heptane-toluene, methylcyclohexane-toluene, and n-heptane-methylcyclohexane systems, J. Phys. Chem., 1975, 79(6), 590-604. [all data]

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Lewis, Golden, et al., 1984
Lewis, K.E.; Golden, D.M.; Smith, G.P., Organometallic bond dissociation energies: Laser pyrolysis of Fe(CO)5, Cr(CO)6, Mo(CO)6, and W(CO)6, J. Am. Chem. Soc., 1984, 106, 3905. [all data]

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Rogers and Dejroongruang, 1988
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Rogers and Siddiqui, 1975
Rogers, D.W.; Siddiqui, N.A., Heats of hydrogenation of large molecules. I. Esters of unsaturated fatty acids, J. Phys. Chem., 1975, 79, 574-577. [all data]

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Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the nine heptanes, J. Res. NBS, 1941, 27, 519-528. [all data]

Burkey, 1990
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Klassen, Selke, et al., 1990
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Mautner(Meot-Ner), Sieck, et al., 1981
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Potzinger and Bunau, 1969
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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, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References