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Benzene, heptyl-

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Condensed phase thermochemistry data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference
64.3294.Tschamler, 1948

Phase change data

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil510. ± 9.KAVGN/AAverage of 17 out of 18 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap15.3 ± 0.05kcal/molGSVerevkin, 2006Based on data from 292. - 353. K.; AC
Deltavap15.5kcal/molN/AReid, 1972AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.9438.AStephenson and Malanowski, 1987Based on data from 423. - 527. 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
337. - 517.5.058822506.238-21.612Stull, 1947Coefficents calculated by NIST from author's data.

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:


IR Spectrum

Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Gas Chromatography, 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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118464

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-1140.1355.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 «mu»m, He
CapillaryDB-160.1338.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 «mu»m, He
CapillaryOV-101100.1342.Engewald, Topalova, et al., 1987Column length: 50. m; Column diameter: 0.30 mm
CapillarySqualane100.1329.Nabivach and Vasiliev, 1987 
PackedSqualane95.41328.Soják, Janák, et al., 1977 
CapillarySqualane100.1315.Mitra, Mohan, et al., 1974H2; Column length: 50. m; Column diameter: 0.2 mm
CapillaryApiezon150.1376.Schomburg, 1966 
CapillaryApiezon200.1396.Schomburg, 1966 

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11348.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 «mu»m, 30. C @ 4. min, 2. K/min; Tend: 220. C
CapillaryDB-11348.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 «mu»m, 30. C @ 4. min, 2. K/min; Tend: 220. C
CapillaryOV-1011348.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 «mu»m, He, 1. K/min; Tstart: 35. C; Tend: 200. C

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11337.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 30. C; Tend: 225. C
CapillaryDB-11348.Peng, Hua, et al., 199230. m/0.32 mm/1.5 «mu»m, 40. C @ 4. min, 8. K/min; Tend: 280. C
CapillaryPetrocol DH1349.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryUltra-11344.62Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11349.17Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11351.94Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21362.93Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21367.67Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21370.87Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryOV-1011348.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 «mu»m, 1. K/min; Tstart: 35. C; Tend: 200. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-11350.Peng, 200015. m/0.53 mm/1. «mu»m, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1638.Peng, 200015. m/0.53 mm/1. «mu»m, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
CapillaryHP-Wax1634.Peng, 200015. m/0.53 mm/1. «mu»m, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
CapillaryDB-Wax1612.Chung, Eiserich, et al., 1994He, 60. C @ 4. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryDB-Wax1611.Peng, Hua, et al., 199230. m/0.53 mm/1. «mu»m, 40. C @ 4. min, 8. K/min, 200. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-21369.King, Hamilton, et al., 199350. m/0.32 mm/0.52 «mu»m, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone1328.Bonchev, Mekenjan, et al., 1979Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M100.1612.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M100.1613.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M120.1625.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M140.1636.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M160.1651.Nesterov, Nesterova, et al., 2000Column length: 50. m

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5231.7Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Tschamler, 1948
Tschamler, H., Uber binare flussige Mischungen I. Mischungswarment, Volumseffekte und Zustandsdiagramme von chlorex mit benzol und n-alkylbenzolen, Monatsh. Chem., 1948, 79, 162-177. [all data]

Verevkin, 2006
Verevkin, Sergey P., Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes, The Journal of Chemical Thermodynamics, 2006, 38, 9, 1111-1123, https://doi.org/10.1016/j.jct.2005.11.009 . [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]

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]

Beens, Tijssen, et al., 1998
Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 1998, 822, 2, 233-251, https://doi.org/10.1016/S0021-9673(98)00649-9 . [all data]

Engewald, Topalova, et al., 1987
Engewald, W.; Topalova, I.; Petsev, N.; Dimitrov, Chr., Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes, Chromatographia, 1987, 23, 8, 561-565, https://doi.org/10.1007/BF02324864 . [all data]

Nabivach and Vasiliev, 1987
Nabivach, V.M.; Vasiliev, E.E.E., Correlation dependencies of GC retention indices from physical chemical properties and structures of aromatic hydrocarbons, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 1987, 30, 72-75. [all data]

Soják, Janák, et al., 1977
Soják, L.; Janák, J.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. II. Correlations between the structures and methylene group increments and differences in retention indices of isomers, J. Chromatogr., 1977, 135, 1, 71-84, https://doi.org/10.1016/S0021-9673(00)86303-7 . [all data]

Mitra, Mohan, et al., 1974
Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 1974, 91, 633-648, https://doi.org/10.1016/S0021-9673(01)97944-0 . [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe, J. Chromatogr., 1966, 23, 18-41, https://doi.org/10.1016/S0021-9673(01)98653-4 . [all data]

Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m . [all data]

Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices, J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X . [all data]

Peng, Hua, et al., 1992
Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 1992, 589, 1-2, 231-239, https://doi.org/10.1016/0021-9673(92)80027-R . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

Peng, 2000
Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8 . [all data]

Chung, Eiserich, et al., 1994
Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 1994, 42, 8, 1743-1746, https://doi.org/10.1021/jf00044a032 . [all data]

King, Hamilton, et al., 1993
King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 1993, 41, 11, 1974-1981, https://doi.org/10.1021/jf00035a030 . [all data]

Bonchev, Mekenjan, et al., 1979
Bonchev, D.; Mekenjan, Ov.; Protic, G.; Trinajstic, N., Application of Topological Indices to Gas Chromatographic Data: Calculation of the Retention Indices of Isomeric Alkylbenzenes, J. Chromatogr., 1979, 176, 2, 149-156, https://doi.org/10.1016/S0021-9673(00)85645-9 . [all data]

Nesterov, Nesterova, et al., 2000
Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 2000, 43, 4, 39-45. [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]


Notes

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