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2H-Thiopyran, tetrahydro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-15.1kcal/molN/ASunner, 1963Value computed using «DELTA»fHliquid° value of -106.0±1.0 kj/mol from Sunner, 1963 and «DELTA»vapH° value of 42.7 kj/mol from McCullough, Finke, et al., 1954.; DRB
Deltafgas-15.18 ± 0.25kcal/molCcrMcCullough, Finke, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -14.96 ± 0.25 kcal/mol; ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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
Deltafliquid-25.4 ± 0.3kcal/molCcrSunner, 1963See Sunner, 1962; ALS
Deltafliquid-25.38 ± 0.21kcal/molCcrMcCullough, Finke, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -25.18 ± 0.20 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-930.34kcal/molCcrSunner, 1963See Sunner, 1962; ALS
Deltacliquid-930.34 ± 0.17kcal/molCcrMcCullough, Finke, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -930.26 ± 0.17 kcal/mol; ALS
Quantity Value Units Method Reference Comment
liquid52.161cal/mol*KN/AMcCullough, Finke, et al., 1954, 2DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
39.030298.15McCullough, Finke, et al., 1954, 2T = 13 to 340 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil414.9KN/AWeast and Grasselli, 1989BS
Tboil415.0KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Tfus291.5KN/AHaines and Gilson, 1989Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC
Tfus292.14KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Ttriple292.25KN/AMcCullough, Finke, et al., 1954, 3Crystal phase 1 phase; Uncertainty assigned by TRC = 0.07 K; accompanied by lambda-type transition; TRC
Quantity Value Units Method Reference Comment
Tc684.KN/AAnselme and Teja, 1990Uncertainty assigned by TRC = 22. K; TRC
Quantity Value Units Method Reference Comment
rhoc2.84mol/lN/AAnselme and Teja, 1990Uncertainty assigned by TRC = 0.39 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap10.2kcal/molCReid, 1972AC
Deltavap10.2kcal/molN/AMcCullough, Finke, et al., 1954DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.89325.N/ADykyj, Svoboda, et al., 1999Based on data from 310. - 443. K.; AC
9.44362.A,EBStephenson and Malanowski, 1987Based on data from 347. - 423. K. See also White, Barnard--Smith, et al., 1952.; AC
8.89345.EBPalczewska-Tulinska, Cholinski, et al., 1984Based on data from 338. - 393. K.; AC
10.22 ± 0.05350.VMcCullough, Finke, et al., 1954ALS
9.49351.N/AMcCullough, Finke, et al., 1954, 2AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
351.43 - 414.904.02131420.424-61.672McCullough, Finke, et al., 1954, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
0.586292.3Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
1.30201.4Domalski and Hearing, 1996CAL
7.739240.0
2.00292.3

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.26240201.4crystaline, IIIcrystaline, IIMcCullough, Finke, et al., 1954, 2DH
1.8583240.02crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954, 2DH
0.58521292.25crystaline, IliquidMcCullough, Finke, et al., 1954, 2DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.30201.4crystaline, IIIcrystaline, IIMcCullough, Finke, et al., 1954, 2DH
7.741240.02crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954, 2DH
2.00292.25crystaline, IliquidMcCullough, Finke, et al., 1954, 2DH

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

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

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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Download spectrum in JCAMP-DX format.

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, 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).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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-4932
NIST MS number 233936

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, 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.

Sunner, 1963
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Acta Chem. Scand., 1963, 17, 728-730. [all data]

McCullough, Finke, et al., 1954
McCullough, J.P.; Finke, H.L.; Hubbard, W.N.; Good, W.D.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The chemical thermodynamic properties of thiacyclohexane from 0 to 1000°K, J. Am. Chem. Soc., 1954, 76, 2661-26. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Sunner, 1962
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Private communication, 1962, 1-4. [all data]

McCullough, Finke, et al., 1954, 2
McCullough, J.P.; Finke, H.L.; Hubbard, W.N.; Good, W.D.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The chemical thermodynamic properties of thiacyclohexane from 0 to 100 K, J. Am. Chem. Soc., 1954, 76, 2661-2669. [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]

Haines, Helm, et al., 1956
Haines, W.E.; Helm, R.V.; Cook, G.L.; Ball, J.S., Purification and Properties of Organic Sulfur Compounds, J. Phys. Chem., 1956, 60, 549-55. [all data]

Haines and Gilson, 1989
Haines, J.; Gilson, D.F.R., Phase transisions in solid pentamethylene sulfide, J. Phys. Chem., 1989, 93, 6237. [all data]

McCullough, Finke, et al., 1954, 3
McCullough, J.P.; Finke, H.L.; Hubbard, W.N.; Good, W.D.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The Chemical Thermodynamic Properties of Thiacyclohexane from 0 to 1000 K, J. Am. Chem. Soc., 1954, 76, 2661-9. [all data]

Anselme and Teja, 1990
Anselme, M.J.; Teja, A.S., The critical properties of rapidly reacting substances, AIChE Symp. Ser., 1990, 86, 279, 128-32. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [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]

White, Barnard--Smith, et al., 1952
White, P.T.; Barnard--Smith, D.G.; Fidler, F.A., Vapor Pressure--Temperature Relationships of Sulfur Compounds Related to Petroleum, Ind. Eng. Chem., 1952, 44, 6, 1430-1438, https://doi.org/10.1021/ie50510a064 . [all data]

Palczewska-Tulinska, Cholinski, et al., 1984
Palczewska-Tulinska, Marcela; Cholinski, Jacek; Szafranski, Andrzej M.; Wyrzykowska-Stankiewicz, Danuta, Experimental vapor pressures and maximum-likelihood Antoine-equation constants for 1,1,1-methoxydimethylpropane, thiacyclopentane and 1,4-butanediol, Fluid Phase Equilibria, 1984, 15, 3, 295-307, https://doi.org/10.1016/0378-3812(84)87014-4 . [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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References