1,6-Hexanediol
- Formula: C6H14O2
- Molecular weight: 118.1742
- IUPAC Standard InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N
- CAS Registry Number: 629-11-8
- 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: α,ω-Hexanediol; Hexamethylene glycol; Hexamethylenediol; 1,6-Dihydroxyhexane; Hexanediol-(1,6); Hexane-1,6-diol; HDO
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, 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:
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 |
---|---|---|---|---|---|
ΔfH°solid | -583.86 ± 0.72 | kJ/mol | Ccr | Steele, Chirico, et al., 1991 | ΔHfusion = 21.6±1.0 kcal/mol; ALS |
ΔfH°solid | -574.1 ± 4.4 | kJ/mol | Ccb | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; ALS |
ΔfH°solid | -362.17 | kJ/mol | Ccb | Contineanu, Corlateanu, et al., 1980 | High level of uncertainty in the data; ALS |
ΔfH°solid | -569.9 ± 5.0 | kJ/mol | Ccb | Gardner and Hussain, 1972 | Hfusion=6.1±0.1; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -3778.01 ± 0.60 | kJ/mol | Ccr | Steele, Chirico, et al., 1991 | ΔHfusion = 21.6±1.0 kcal/mol; Corresponding ΔfHºsolid = -583.86 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -3787.7 ± 4.4 | kJ/mol | Ccb | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; Corresponding ΔfHºsolid = -574.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -3999.8 ± 2.3 | kJ/mol | Ccb | Contineanu, Corlateanu, et al., 1980 | High level of uncertainty in the data; Corresponding ΔfHºsolid = -362.09 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -3791.9 ± 4.8 | kJ/mol | Ccb | Gardner and Hussain, 1972 | Hfusion=6.1±0.1; Corresponding ΔfHºsolid = -569.94 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
202.9 | 298.15 | N/A | T = 268 to 413 K. C/R(c) = 0.128T - 13.72 (268 to 315 K); C/R(liq) = 0.1123T - 1.91 (315 to 413 K), R = 8.31451 J/mol*K.; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Henry's Law data, 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, 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.
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 523.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 516.15 | K | N/A | Mellan, 1962 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 315. ± 2. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 314.6 | K | N/A | Knauth and Sabbah, 1990, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 700. | K | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.00 | bar | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 4.00 bar; from extraploation of obs. vapor pressures to Tc; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.49 | mol/l | N/A | Steele, Chirico, et al., 1996 | Uncertainty assigned by TRC = 0.13 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 98.5 ± 1.8 | kJ/mol | EB,IP | Steele, Chirico, et al., 1996 | Based on data from 355. to 559. K.; AC |
ΔvapH° | 90.9 ± 4.1 | kJ/mol | N/A | Piacente, Ferro, et al., 1993 | See also Umnahanant, Kweskin, et al., 2006.; AC |
ΔvapH° | 90.7 ± 1.1 | kJ/mol | N/A | Knauth and Sabbah, 1990 | AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 116. ± 10. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
87.8 ± 1.1 | 360. | EB,IP | Steele, Chirico, et al., 1996 | Based on data from 355. to 559. K.; AC |
80.8 ± 0.9 | 400. | EB,IP | Steele, Chirico, et al., 1996 | Based on data from 355. to 559. K.; AC |
73.9 ± 0.7 | 440. | EB,IP | Steele, Chirico, et al., 1996 | Based on data from 355. to 559. K.; AC |
67.0 ± 0.6 | 480. | EB,IP | Steele, Chirico, et al., 1996 | Based on data from 355. to 559. K.; AC |
87.0 | 342. | N/A | Piacente, Ferro, et al., 1993 | See also Umnahanant, Kweskin, et al., 2006.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
22.600 | 315. | N/A | DH |
25.522 | 320.6 | Gardner and Hussain, 1972 | DH |
25.5 | 316. | Smirnova, Kandeev, et al., 2005 | AC |
25.52 | 340.6 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
79.61 | 320.6 | Gardner and Hussain, 1972 | DH |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
3.0×10+6 | E | N/A | Value obtained by missing citation using the group contribution method. |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele, Chirico, et al., 1991
Steele, W.V.; Chirico, R.D.; Nguyen, A.; Hossenlopp, I.A.; Smith, N.K.,
DIPPR PROJECT 871: Determination of ideal-gas enthalpies of formation for key compounds: The 1989 project results,
J. Chem. Thermodyn., 1991, 101-134. [all data]
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]
Contineanu, Corlateanu, et al., 1980
Contineanu, I.; Corlateanu, E.; Hersocovici, J.; Marchidan, D.I.,
Combustion and formation enthalpies of 1,6-hexanediol and adipic acid,
Rev. Chim. (Bucharest), 1980, 31, 763-764. [all data]
Gardner and Hussain, 1972
Gardner, P.J.; Hussain, K.S.,
The standard enthalpies of formation of some aliphatic diols,
J. Chem. Thermodyn., 1972, 4, 819-827. [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]
Mellan, 1962
Mellan, I.,
Polyhydric Alcohols, Spartan Books: Washington, DC, 1962. [all data]
Knauth and Sabbah, 1990, 2
Knauth, P.; Sabbah, R.,
Can. J. Chem., 1990, 68, 731. [all data]
Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.,
Thermodynamic properties and ideal-gas enthalpies of formation for butyl vinyl ether, 1,2-dimethoxyethane, methyl glycolate, bicyclo[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, di-tert-butyl ether, and hexane-1,6-diol,
J. Chem. Eng. Data, 1996, 41, 1285-1302. [all data]
Piacente, Ferro, et al., 1993
Piacente, V.; Ferro, D.; Gatta, G.D.,
Vaporization enthalpies of a series of α,φ-alkanediols from vapour pressure measurements,
Thermochim. Acta, 1993, 223, 65-73. [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]
Smirnova, Kandeev, et al., 2005
Smirnova, N.N.; Kandeev, K.V.; Bykova, T.A.,
Russ. J. Phys. Chem., 2005, 79, 6, 857. [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]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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