1,6-Hexanediol


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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Δfgas-109.8 ± 0.45kcal/molCcrSteele, Chirico, et al., 1991ΔHfusion = 21.6±1.0 kcal/mol; ALS
Δfgas-110.4 ± 1.1kcal/molCcbKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; ALS
Δfgas-60.56kcal/molN/AContineanu, Corlateanu, et al., 1980Value computed using ΔfHsolid° value of -362.2 kj/mol from Contineanu, Corlateanu, et al., 1980 and ΔsubH° value of 108.8 kj/mol from Steele, Chirico, et al., 1991.; DRB
Δfgas-110.2 ± 1.3kcal/molCcbGardner and Hussain, 1972Hfusion=6.1±0.1; ALS

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
Δfsolid-139.55 ± 0.17kcal/molCcrSteele, Chirico, et al., 1991ΔHfusion = 21.6±1.0 kcal/mol; ALS
Δfsolid-137.2 ± 1.1kcal/molCcbKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; ALS
Δfsolid-86.561kcal/molCcbContineanu, Corlateanu, et al., 1980High level of uncertainty in the data; ALS
Δfsolid-136.2 ± 1.2kcal/molCcbGardner and Hussain, 1972Hfusion=6.1±0.1; ALS
Quantity Value Units Method Reference Comment
Δcsolid-902.97 ± 0.14kcal/molCcrSteele, Chirico, et al., 1991ΔHfusion = 21.6±1.0 kcal/mol; Corresponding Δfsolid = -139.55 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-905.3 ± 1.1kcal/molCcbKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; Corresponding Δfsolid = -137.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-955.97 ± 0.56kcal/molCcbContineanu, Corlateanu, et al., 1980High level of uncertainty in the data; Corresponding Δfsolid = -86.542 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-906.3 ± 1.2kcal/molCcbGardner and Hussain, 1972Hfusion=6.1±0.1; Corresponding Δfsolid = -136.22 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
48.49298.15N/AT = 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

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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:
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
Tboil523.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil516.15KN/AMellan, 1962Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Tfus315. ± 2.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple314.6KN/AKnauth and Sabbah, 1990, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc700.KN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Pc29.61atmN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 3.95 atm; from extraploation of obs. vapor pressures to Tc; TRC
Quantity Value Units Method Reference Comment
ρc2.49mol/lN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 0.13 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap23.5 ± 0.43kcal/molEB,IPSteele, Chirico, et al., 1996Based on data from 355. to 559. K.; AC
Δvap21.7 ± 0.98kcal/molN/APiacente, Ferro, et al., 1993See also Umnahanant, Kweskin, et al., 2006.; AC
Δvap21.7 ± 0.26kcal/molN/AKnauth and Sabbah, 1990AC
Quantity Value Units Method Reference Comment
Δsub28. ± 3.kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
21.0 ± 0.26360.EB,IPSteele, Chirico, et al., 1996Based on data from 355. to 559. K.; AC
19.3 ± 0.2400.EB,IPSteele, Chirico, et al., 1996Based on data from 355. to 559. K.; AC
17.7 ± 0.2440.EB,IPSteele, Chirico, et al., 1996Based on data from 355. to 559. K.; AC
16.0 ± 0.1480.EB,IPSteele, Chirico, et al., 1996Based on data from 355. to 559. K.; AC
20.8342.N/APiacente, Ferro, et al., 1993See also Umnahanant, Kweskin, et al., 2006.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
5.4015315.N/ADH
6.0999320.6Gardner and Hussain, 1972DH
6.09316.Smirnova, Kandeev, et al., 2005AC
6.099340.6Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
19.03320.6Gardner and Hussain, 1972DH

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
3.0×10+6 EN/AValue obtained by missing citation using the group contribution method.

Mass spectrum (electron ionization)

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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

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-1473
NIST MS number 229086

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Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-1170.1114.38Kuhn, 200130. m/0.53 mm/3. μm, He
PackedApiezon L160.1093.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedSE-30175.1138.Casteignau and Villessot, 1968Column length: 3. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-11111.Peng, 200015. 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, Henry's Law data, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, 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]

Kuhn, 2001
Kuhn, E.R., Selectivity vs. polarity: the fundamentals of chromatographic separation, J. Sep. Sci., 2001, 24, 6, 473-476, https://doi.org/10.1002/1615-9314(20010601)24:6<473::AID-JSSC473>3.0.CO;2-Y . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention, Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [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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