2,4-Hexadiyne

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

Quantity Value Units Method Reference Comment
Δfgas90.20kcal/molCcbLuk'yanova, Pimenova, et al., 1992 

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
Δfliquid80.1 ± 1.2kcal/molCcbLuk'yanova, Pimenova, et al., 1992ALS
Quantity Value Units Method Reference Comment
Δcliquid-849.4 ± 1.2kcal/molCcbLuk'yanova, Pimenova, et al., 1992Corresponding Δfliquid = 80.11 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar42.576cal/mol*KN/ABatley, Mraw, et al., 1982DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
31.924298.15Batley, Mraw, et al., 1982T = 3 to 300 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil402. to 403.KN/AFarchan Laboratories, 1990BS
Tboil402.7KN/AWeast and Grasselli, 1989BS
Tboil403.KN/APrevost, 1926Uncertainty assigned by TRC = 3. K; not clear whether this compound or 1,3-hexadiyne; TRC
Quantity Value Units Method Reference Comment
Tfus337.KN/APauling, Springall, et al., 1939Uncertainty assigned by TRC = 2. K; TRC
Tfus338.KN/APrevost, 1926Uncertainty assigned by TRC = 3. K; not clear whether this compound or 1,3-hexadiyne; TRC
Quantity Value Units Method Reference Comment
Ttriple337.84KN/AMeyer and Meyer, 1986Uncertainty assigned by TRC = 0.15 K; TRC
Quantity Value Units Method Reference Comment
Δvap10.1kcal/molELuk'yanova, Pimenova, et al., 1992ALS
Δvap10.2kcal/molEBMeyer and Meyer, 1986, 2Based on data from 364. to 408. K.; AC

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
11. ± 0.5307.MMBatley, Mraw, et al., 1982Based on data from 282. to 333. K.; AC

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.2382117.9crystaline, IIcrystaline, IBatley, Mraw, et al., 1982DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
2.01117.9crystaline, IIcrystaline, IBatley, Mraw, et al., 1982DH

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:


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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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, 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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Due to licensing restrictions, this spectrum cannot be downloaded.

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.
NIST MS number 392

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References

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

Luk'yanova, Pimenova, et al., 1992
Luk'yanova, V.A.; Pimenova, S.M.; Timofeeva, L.P.; Kozina, M.P.; Kolesov, V.P.; Tarakanova, A.V., Standard enthalpies of formation of some derivatives of diacetylene, Russ. J. Phys. Chem. (Engl. Transl.), 1992, 66, 1083-1085. [all data]

Batley, Mraw, et al., 1982
Batley, M.; Mraw, S.; Staveley, L.A.K.; Overs, A.H.; Owen, M.C.; Thomas, R.K.; White, J.W., The structure and dynamics of crystalline 2,4-hexadiyne. I. Crystal structure, thermodynamics, and model calculations, Mol. Phys., 1982, 45(5), 1015-1034. [all data]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [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]

Prevost, 1926
Prevost, C., The Catalytic Dehydrogenation of Vinylalcoylcarbinols, C. R. Hebd. Seances Acad. Sci., 1926, 183, 853. [all data]

Pauling, Springall, et al., 1939
Pauling, L.; Springall, H.D.; Palmer, K.J., The Electron Diffraction Investigation of Methylacetylene, Dimethyl- acetylene, Dimethyldiacetylene, Methyl Cyanide, Diacetylene and Cyanogen cyanogen, J. Am. Chem. Soc., 1939, 61, 927-8. [all data]

Meyer and Meyer, 1986
Meyer, E.F.; Meyer, J.J., Vapor Pressure of 2,4-Hexadiyne: Solid(0-21 deg C) and Liquid (91-135 deg C), J. Chem. Eng. Data, 1986, 31, 273. [all data]

Meyer and Meyer, 1986, 2
Meyer, Edwin F.; Meyer, John J., Vapor pressure of 2,4-hexadiyne: solid (0-21.degree.C) and liquid (91-135.degree.C), J. Chem. Eng. Data, 1986, 31, 3, 273-274, https://doi.org/10.1021/je00045a004 . [all data]


Notes

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