1,7-Heptanediol

Formula: C₇H₁₆O₂
Molecular weight: 132.2007
IUPAC Standard InChI: InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
IUPAC Standard InChIKey: SXCBDZAEHILGLM-UHFFFAOYSA-N
CAS Registry Number: 629-30-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Heptamethylene glycol; α,ω-Heptanediol; Heptane-1,7-diol; 1,7-Dihydroxyheptane; ω-Heptanediol
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Gas phase thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-477.6 ± 9.3	kJ/mol	Ccb	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989

Condensed phase thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-574.2 ± 9.3	kJ/mol	Ccb	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-4467.0 ± 9.3	kJ/mol	Ccb	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989; Corresponding Δ_fHº_liquid = -574.2 kJ/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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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
DRB - Donald R. Burgess, Jr.

Quantity	Value	Units	Method	Reference	Comment
T_boil	532.2	K	N/A	Aldrich Chemical Company Inc., 1990	BS
T_boil	535.2	K	N/A	Weast and Grasselli, 1989	BS
Quantity	Value	Units	Method	Reference	Comment
T_fus	337.15	K	N/A	Anonymous, 1958	Uncertainty assigned by TRC = 2. K; TRC
T_fus	293.15	K	N/A	Crombie and Jacklin, 1957	Uncertainty assigned by TRC = 4. K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_triple	295.0	K	N/A	Knauth and Sabbah, 1990, 2	Uncertainty assigned by TRC = 0.2 K; TRC
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	96.5 ± 3.2	kJ/mol	N/A	Piacente, Ferro, et al., 1994	See also Umnahanant, Kweskin, et al., 2006.; AC
Δ_vapH°	96.6 ± 0.6	kJ/mol	C	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989; ALS
Δ_vapH°	96.6	kJ/mol	N/A	Knauth and Sabbah, 1990	DRB
Δ_vapH°	96.2 ± 1.2	kJ/mol	N/A	Knauth and Sabbah, 1990	See also Umnahanant, Kweskin, et al., 2006.; AC

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Reference	Comment
92.4	341.	Piacente, Ferro, et al., 1994	See also Umnahanant, Kweskin, et al., 2006.; AC
93.8	323.	Knauth and Sabbah, 1990	See also Umnahanant, Kweskin, et al., 2006.; AC

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Reference	Comment
21.3	295.2	Acree, 1991	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:

Gas Chromatography

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

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1201.	Peng, 2000	15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, Notes

Knauth and Sabbah, 1990
Knauth, P.; Sabbah, R., Energetics of intra- and intermolecular bonds in ω-alkanediols. III. Thermochemical study of 1,6-hexanediol, 1,8-octanediol, 1,9-nonanediol, and 1,10-decanediol at 298.15K, Can. J. Chem., 1990, 68, 731-734. [all data]

Knauth and Sabbah, 1989
Knauth, P.; Sabbah, R., Combustion calorimetry on milligram samples of hydroscopic solid substances with a CRMT rocking bomb calorimeter thermochemical study of ω-alkanediols at 298.15 K. part II, J. Chem. Thermodyn., 1989, 21, 779-784. [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]

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]

Anonymous, 1958
Anonymous, P., , 1958. [all data]

Crombie and Jacklin, 1957
Crombie, L.; Jacklin, Lipids Part V. Total Synthesis of Ximenynic Acid, Homoricinstearolic Acid, and Two Fatty Hydroxy-Acids with ALlenic Side Chains, J. Chem. Soc., 1957, 1957, 1622. [all data]

Knauth and Sabbah, 1990, 2
Knauth, P.; Sabbah, R., Can. J. Chem., 1990, 68, 731. [all data]

Piacente, Ferro, et al., 1994
Piacente, Vincenzo; Ferro, Daniela; Gatta, Giuseppe Della, Vaporization enthalpies of five odd-numbered (C7 to C15) α,ω-alkanediols, Thermochimica Acta, 1994, 232, 2, 317-321, https://doi.org/10.1016/0040-6031(94)80072-3 . [all data]

Umnahanant, Kweskin, et al., 2006
Umnahanant, Pataporn; Kweskin, Shasha; Nichols, Gary; Dunn, Matthew J.; Smart-Ebinne, Hareta; Chickos, James S., Vaporization Enthalpies of the α,ω-Alkanediols by Correlation Gas Chromatography, J. Chem. Eng. Data, 2006, 51, 6, 2246-2254, https://doi.org/10.1021/je060333x . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [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]

Notes

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Symbols used in this document:

T_boil	Boiling point
T_fus	Fusion (melting) point
T_triple	Triple point temperature
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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