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1-Heptene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-15.1kcal/molN/AWiberg, Wasserman, et al., 1984Value computed using «DELTA»fHliquid° value of -97.7±0.6 kj/mol from Wiberg, Wasserman, et al., 1984 and «DELTA»vapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB
Deltafgas-15.2kcal/molN/AGood, 1976Value computed using «DELTA»fHliquid° value of -98.4±0.9 kj/mol from Good, 1976 and «DELTA»vapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB
Deltafgas-14.89kcal/molCcbRockenfeller and Rossini, 1961ALS

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
Deltafliquid-23.35 ± 0.15kcal/molEqkWiberg, Wasserman, et al., 1984Trifluoroacetolysis, hrxn[kcal/mol]=-11.808±0.015; ALS
Deltafliquid-23.51 ± 0.21kcal/molCcbGood, 1976ALS
Deltafliquid-23.19 ± 0.29kcal/molCcbRockenfeller and Rossini, 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -23.41 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1113.05 ± 0.18kcal/molCcbGood, 1976Corresponding «DELTA»fliquid = -23.51 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1113.37 ± 0.28kcal/molCcbRockenfeller and Rossini, 1961Corresponding «DELTA»fliquid = -23.19 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1111.61 ± 0.19kcal/molCcbCoops, Mulder, et al., 1947Reanalyzed by Cox and Pilcher, 1970, Original value = -1109.4 ± 0.9 kcal/mol; See Coops, Mulder, et al., 1946; Corresponding «DELTA»fliquid = -24.95 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid78.310cal/mol*KN/AMcCullough, Finke, et al., 1957DH
liquid78.61cal/mol*KN/AParks, Todd, et al., 1936Extrapolation below 80 K, 58.58 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
50.619298.15McCullough, Finke, et al., 1957T = 11 to 360 K.; DH
50.870295.1Parks, Todd, et al., 1936T = 80 to 295 K. Value is unsmoothed experimental datum.; 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
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
Tboil367. ± 3.KAVGN/AAverage of 45 out of 46 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus153. ± 3.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple154.30KN/AMcCullough, Finke, et al., 1957, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple153.89KN/AMcCullough, Finke, et al., 1957, 2Metastable crystal phase; Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple153.4KN/AParks, Todd, et al., 1936, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc537.3 ± 0.4KN/ATsonopoulos and Ambrose, 1996 
Tc537.23KN/AAmbrose, Cox, et al., 1960Uncertainty assigned by TRC = 0.05 K; Visual, PRT, IPTS-48, with decomp.; TRC
Quantity Value Units Method Reference Comment
Pc28.8 ± 0.4atmN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Vc0.409l/molN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
rhoc2.4 ± 0.04mol/lN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Deltavap8.53kcal/molN/AReid, 1972AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.27326.AStephenson and Malanowski, 1987Based on data from 311. - 368. K.; AC
8.10342.N/AEisen and Orav, 1970Based on data from 327. - 367. K. See also Boublik, Fried, et al., 1984.; AC
8.44310.MMForziati, Camin, et al., 1950Based on data from 295. - 318. K.; AC
8.587300.VLister, 1941Heat of bromination at 300 K; ALS
8.58300.N/ALister, 1941Based on data from 255. - 312. K.; AC
8.25288.N/ABent, Cuthbertson, et al., 1936Based on data from 273. - 362. 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
273.19 - 361.894.212401400.674-34.193Bent, Cuthbertson, et al., 1936Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.021154.3Domalski and Hearing, 1996AC
3.0261153.4Parks, Todd, et al., 1936DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
19.73153.4Parks, Todd, et al., 1936DH

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
3.0210153.89crystaline, IIliquidMcCullough, Finke, et al., 1957DH
2.9639154.30crystaline, IliquidMcCullough, Finke, et al., 1957DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
19.63153.89crystaline, IIliquidMcCullough, Finke, et al., 1957DH
19.21154.30crystaline, IliquidMcCullough, Finke, et al., 1957DH

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, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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 by: 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

Hydrogen + 1-Heptene = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-29.8 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

2-Heptanol = 1-Heptene + Water

By formula: C7H16O = C7H14 + H2O

Quantity Value Units Method Reference Comment
Deltar7.98 ± 0.05kcal/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration

3-Heptanol = 1-Heptene + Water

By formula: C7H16O = C7H14 + H2O

Quantity Value Units Method Reference Comment
Deltar7.94 ± 0.05kcal/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration

4-Heptanol = 1-Heptene + Water

By formula: C7H16O = C7H14 + H2O

Quantity Value Units Method Reference Comment
Deltar7.84 ± 0.05kcal/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration

1-Heptene + Bromine = C7H14Br2

By formula: C7H14 + Br2 = C7H14Br2

Quantity Value Units Method Reference Comment
Deltar-30.24kcal/molCmLister, 1941gas phase; Heat of bromination at 300 K

1-Heptene = 3-Heptene, (E)-

By formula: C7H14 = C7H14

Quantity Value Units Method Reference Comment
Deltar-2.60 ± 0.09kcal/molEqkKabo, Andreevskii, et al., 1967gas phase; Heat of isomerization

1-Heptene = 2-Heptene, (E)-

By formula: C7H14 = C7H14

Quantity Value Units Method Reference Comment
Deltar-2.39 ± 0.05kcal/molEqkKabo, Andreevskii, et al., 1967gas phase; Heat of isomerization

1-Heptene = (Z)-3-Heptene

By formula: C7H14 = C7H14

Quantity Value Units Method Reference Comment
Deltar-1.82 ± 0.26kcal/molEqkKabo, Andreevskii, et al., 1967gas phase; Heat of isomerization

1-Heptene = (Z)-2-Heptene

By formula: C7H14 = C7H14

Quantity Value Units Method Reference Comment
Deltar-1.82 ± 0.03kcal/molEqkKabo, Andreevskii, et al., 1967gas phase; Heat of isomerization

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW- 972
NIST MS number 230220

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References

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

Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E., Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes, J. Phys. Chem., 1984, 88, 3684-3688. [all data]

Rockenfeller and Rossini, 1961
Rockenfeller, J.D.; Rossini, F.D., Heats of combustion, isomerization, and formation of selected C7, C8, and C10 monoolefin hydrocarbons, J. Phys. Chem., 1961, 65, 267-272. [all data]

Good, 1976
Good, W.D., The enthalpies of formation of five isomeric heptenes, J. Chem. Thermodyn., 1976, 8, 67-71. [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]

Coops, Mulder, et al., 1947
Coops, J.; Mulder, D.; Dienske, J.W.; Smittenberg, J., Researches on heat of combustion IV. Technique for the determination of the heats of combustion of volatile liquids, Recl. Trav. Chim. Pays-Bas, 1947, 66, 153-160. [all data]

Coops, Mulder, et al., 1946
Coops, J.; Mulder, D.; Dienske, J.W.; Smittenberg, J., The heats of combustion of a number of hydrocarbons, Rec. Trav. Chim. Pays/Bas, 1946, 65, 128. [all data]

McCullough, Finke, et al., 1957
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state, J. Phys. Chem., 1957, 61, 289-301. [all data]

Parks, Todd, et al., 1936
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505-2508. [all data]

McCullough, Finke, et al., 1957, 2
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state, J. Phys. Chem., 1957, 61, 289. [all data]

Parks, Todd, et al., 1936, 2
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505. [all data]

Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons, J. Chem. Eng. Data, 1996, 41, 645-656. [all data]

Ambrose, Cox, et al., 1960
Ambrose, D.; Cox, J.D.; Townsend, R., The critical temperatures of forty organic compounds, Trans. Faraday Soc., 1960, 56, 1452. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [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]

Eisen and Orav, 1970
Eisen, O.; Orav, A., Eesti NSV Tead. Akad. Toim. Keem. Geol., 1970, 19, 3, 202. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Forziati, Camin, et al., 1950
Forziati, A.F.; Camin, D.L.; Rossini, F.D., Density, refractive index, boiling point, and vapor pressure of eight monoolefin (1-alkene), six pentadiene, and two cyclomonoolefin hydrocarbons, J. RES. NATL. BUR. STAN., 1950, 45, 5, 406, https://doi.org/10.6028/jres.045.044 . [all data]

Lister, 1941
Lister, M.W., Heats of organic reactions. X. Heats of bromination of cyclic olefins, J. Am. Chem. Soc., 1941, 63, 143-149. [all data]

Bent, Cuthbertson, et al., 1936
Bent, H.E.; Cuthbertson, G.R.; Dorfman, M.; Leary, R.E., Single bond energies. I. The C-C bond in hexaphenylethane, J. Am. Chem. Soc., 1936, 58, 165-170. [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]

Kabo, Andreevskii, et al., 1967
Kabo, G.Ya.; Andreevskii, D.N.; Savinetskaya, G.A., Isomerization equilibrium of n-monochloroheptanes and n-heptenes, Neftekhimiya, 1967, 7, 364-368. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References