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4-Heptanol

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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 by: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-84.80 ± 0.50kcal/molN/AWiberg, Wasserman, et al., 1984Value computed using «DELTA»fHliquid° value of -416.3±0.67 kj/mol from Wiberg, Wasserman, et al., 1984 and «DELTA»vapH° value of 61.5±2 kj/mol from sec-alkanol correlation.

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-99.50 ± 0.16kcal/molCmWiberg, Wasserman, et al., 1984Heat of hydration; ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
75.91298.Conti, Gianni, et al., 1976DH

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:
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

Quantity Value Units Method Reference Comment
Tboil428. ± 2.KAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tc602.6 ± 0.5KN/AGude and Teja, 1995 
Tc602.6KN/ATeja, Lee, et al., 1989TRC
Tc602.6KN/ASmith, Anselme, et al., 1986Uncertainty assigned by TRC = 0.25 K; TRC
Quantity Value Units Method Reference Comment
Vc0.432l/molN/AGude and Teja, 1995 
Quantity Value Units Method Reference Comment
rhoc2.31mol/lN/AGude and Teja, 1995 
rhoc2.31mol/lN/ASmith, Anselme, et al., 1986Uncertainty assigned by TRC = 0.17 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap14.9 ± 0.07kcal/molN/AVerevkin and Schick, 2007AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
337.00.021Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
13.9335.AStephenson and Malanowski, 1987Based on data from 320. - 428. K.; AC
15.1297.AStephenson and Malanowski, 1987Based on data from 282. - 320. K. See also Cabani, Conti, et al., 1975.; AC
12.7364.N/ASachek, Markovnik, et al., 1984Based on data from 349. - 428. K.; AC
13.6335.N/AWilhoit and Zwolinski, 1973Based on data from 320. - 428. K.; AC

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

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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: 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

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

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 Comment
9.61 ± 0.03PEAshmore and Burgess, 1977 
10.03PEAshmore and Burgess, 1977Vertical value

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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-3468
NIST MS number 231743

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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]

Conti, Gianni, et al., 1976
Conti, G.; Gianni, P.; Matteoli, E.; Mengheri, M., Capacita termiche molari di alcuni composti organici mono- e bifunzionali nel liquido puro e in soluzione acquosa a 25C, Chim. Ind. (Milan), 1976, 58, 225. [all data]

Gude and Teja, 1995
Gude, M.; Teja, A.S., Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols, J. Chem. Eng. Data, 1995, 40, 1025-1036. [all data]

Teja, Lee, et al., 1989
Teja, A.S.; Lee, R.J.; Rosenthal, D.J.; Anselme, M.J., Correlation of the Critical Properties of Alkanes and Alkanols in 5th IUPAC Conference on Alkanes and AlkanolsGradisca, 1989. [all data]

Smith, Anselme, et al., 1986
Smith, R.L.; Anselme, M.J.; Teja, A.S., The Critical Temperatures of Isomeric Pentanols and Heptanols, Fluid Phase Equilib., 1986, 31, 161. [all data]

Verevkin and Schick, 2007
Verevkin, Sergey P.; Schick, Christoph, Vapour pressures and heat capacity measurements on the C7--C9 secondary aliphatic alcohols, The Journal of Chemical Thermodynamics, 2007, 39, 5, 758-766, https://doi.org/10.1016/j.jct.2006.10.007 . [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]

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]

Cabani, Conti, et al., 1975
Cabani, Sergio; Conti, G.; Mollica, V.; Lepori, L., Thermodynamic study of dilute aqueous solutions of organic compounds. Part 4.---Cyclic and straight chain secondary alcohols, J. Chem. Soc., Faraday Trans. 1, 1975, 71, 0, 1943, https://doi.org/10.1039/f19757101943 . [all data]

Sachek, Markovnik, et al., 1984
Sachek, A.I.; Markovnik, V.S.; Peshchenko, A.D.; Shvaro, A.V.; Andreevskii, D.N., Khim. Prom-st. (Moscow), 1984, 337. [all data]

Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J., Physical and thermodynamic properties of aliphatic alcohols, J. Phys. Chem. Ref. Data Suppl., 1973, 1, 2, 1. [all data]

Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R., Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]


Notes

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