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3-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-84.92 ± 0.50kcal/molN/AWiberg, Wasserman, et al., 1984Value computed using «DELTA»fHliquid° value of -416.8±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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-99.61 ± 0.16kcal/molCmWiberg, Wasserman, et al., 1984Heat of hydration

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
Tboil425.15KN/ABotteron and Shulman, 1962Uncertainty assigned by TRC = 3. K; TRC
Tboil429.55KN/ACook, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tboil426.65KN/AProtiva, Exner, et al., 1952Uncertainty assigned by TRC = 3. K; TRC
Tboil425.15KN/ANazarov and Fisher, 1950Uncertainty assigned by TRC = 3. K; TRC
Tboil426.15KN/APichler, Ziesecke, et al., 1950Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tc605.4 ± 0.5KN/AGude and Teja, 1995 
Tc605.3KN/ATeja, Lee, et al., 1989TRC
Tc605.4KN/ASmith, Anselme, et al., 1986Uncertainty assigned by TRC = 0.25 K; TRC
Quantity Value Units Method Reference Comment
Vc0.434l/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

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
339.20.026Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
16.0259.N/AN'Guimbi, Berro, et al., 1999Based on data from 244. - 333. K.; AC
14.4340.AStephenson and Malanowski, 1987Based on data from 325. - 430. K.; AC
15.5280.AStephenson and Malanowski, 1987Based on data from 263. - 295. K. See also Thomas, Meatyard, et al., 1979.; AC
12.7364.N/ASachek, Markovnik, et al., 1984Based on data from 349. - 430. K.; AC
14.1343.N/AWilhoit and Zwolinski, 1973Based on data from 328. - 429. 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

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

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
9.68 ± 0.03PEAshmore and Burgess, 1977 
10.01PEAshmore 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 Sadtler Research Labs Under US-EPA Contract
State gas

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

View image of digitized spectrum (can be printed in landscape orientation).

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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-3155
NIST MS number 231742

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]

Botteron and Shulman, 1962
Botteron; Shulman, J. Org. Chem., 1962, 27, 785. [all data]

Cook, 1952
Cook, N.C., , Unpublished, Final Rep. Stand. Proj. on Oxygenated Compounds, Penn. State Univ., College Park, PA, 1952. [all data]

Protiva, Exner, et al., 1952
Protiva; Exner; Borovicka; Pliml, Chem. Listy, 1952, 46, 37. [all data]

Nazarov and Fisher, 1950
Nazarov, I.N.; Fisher, L.B., Zh. Obshch. Khim., 1950, 20, 1107. [all data]

Pichler, Ziesecke, et al., 1950
Pichler, H.; Ziesecke, K.H.; Traeger, B., The Oxygen-containing Compounds, Especially Alcohols, Formed in Isosynthesis, Brennst.-Chem., 1950, 31, 361. [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]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

N'Guimbi, Berro, et al., 1999
N'Guimbi, J.; Berro, C.; Mokbel, I.; Rauzy, E.; Jose, J., Experimental vapour pressures of 13 secondary and tertiary alcohols---correlation and prediction by a group contribution method, Fluid Phase Equilibria, 1999, 162, 1-2, 143-158, https://doi.org/10.1016/S0378-3812(99)00168-5 . [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]

Thomas, Meatyard, et al., 1979
Thomas, Leo H.; Meatyard, Robert; Smith, Harry; Davies, Gwyn H., Vapor pressures and molar entropies of vaporization of monohydric alcohols, J. Chem. Eng. Data, 1979, 24, 3, 159-161, https://doi.org/10.1021/je60082a032 . [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