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1,3-Dithiane

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
27.22300.DeWit, Offringa, et al., 1983T = 300 to 450 K.

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
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
Tfus327.2KN/ADe Wit, Offringa, et al., 1983Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltasub15.0 ± 0.2kcal/molMERoux, Dávalos, et al., 1999Based on data from 266. - 279. K.; AC
Deltasub16.7 ± 0.1kcal/molGCAzandegbe, 1989AC
Deltasub12.5 ± 0.2kcal/molCMorawetz, 1971AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
17.4263.TE,MEDe Wit, Van Miltenburg, et al., 1983Based on data from 250. - 271. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.44327.2Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
0.605316.4Domalski and Hearing, 1996CAL
10.52327.2

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.191316.4crystaline, IIcrystaline, IDeWit, Offringa, et al., 1983DH
3.4417327.2crystaline, IliquidDeWit, Offringa, et al., 1983DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.60316.4crystaline, IIcrystaline, IDeWit, Offringa, et al., 1983DH
10.5327.2crystaline, IliquidDeWit, Offringa, et al., 1983DH

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 phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
8.33PEKobayashi, Gleiter, et al., 1977Vertical value; LLK
8.54PESweigart and Turner, 1972Vertical value; LLK
8.33PEBock, Wagner, et al., 1972Vertical value; LLK

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 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)

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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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Mass 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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118607

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.


UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Bergson, Claeson, et al., 1962
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 23
Instrument n.i.g.
Melting point 54
Boiling point 89(14)

Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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

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

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Column type Active phase I Reference Comment
CapillaryDB-51027.Madruga and Mottram, 199830. m/0.32 mm/1. «mu»m, 60. C @ 5. min, 4. K/min, 250. C @ 20. min

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1296.Yu, Wu, et al., 1989N2, 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 200. C
CapillaryCP-Wax 52CB1296.Yu, Wu, et al., 1989, 2N2, 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryVF-51031.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: 50 0C (2 min) 3 0C/min -> 200 0C (3 min) 10 0C/min -> 220 0C (8 min)
CapillaryVF-51027.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

DeWit, Offringa, et al., 1983
DeWit, H.G.M.; Offringa, J.C.A.; De Kruif, C.G.; Van Miltenburg, J.C., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen and sulfur. III. Molar heat capacities measured by differential scanning calorimetry, Thermochim. Acta, 1983, 65, 43-51. [all data]

De Wit, Offringa, et al., 1983
De Wit, H.G.M.; Offringa, J.C.A.; De Kruif, C.G.; van Miltenburg, J.C., Thremodynamic properties of molecular organic crystals containing nitrogen, oxygen and sulfur. III. molar heat capacities measured by DSC. scanning calorimetry., Thermochim. Acta, 1983, 65, 43. [all data]

Roux, Dávalos, et al., 1999
Roux, M.V.; Dávalos, J.Z.; Jiménez, P.; Flores, H.; Saiz, J.-L.; Abboud, J.-L.M.; Juaristi, E., Structural effects on the thermochemical properties of sulfur compounds: I. Enthalpy of combustion, vapour pressures, enthalpy of sublimation, and standard molar enthalpy of formation in the gaseous phase of 1,3-dithiane, The Journal of Chemical Thermodynamics, 1999, 31, 5, 635-646, https://doi.org/10.1006/jcht.1998.0471 . [all data]

Azandegbe, 1989
Azandegbe, E.C., Determination of vaporization or sublimation enthalpies of some organic compounds by gas chromatography-calorimetry, Analusis, 1989, 17, 5, 285. [all data]

Morawetz, 1971
Morawetz, E., Chem. Scr., 1971, 1, 103. [all data]

De Wit, Van Miltenburg, et al., 1983
De Wit, H.G.M.; Van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation, The Journal of Chemical Thermodynamics, 1983, 15, 7, 651-663, https://doi.org/10.1016/0021-9614(83)90079-4 . [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]

Kobayashi, Gleiter, et al., 1977
Kobayashi, M.; Gleiter, R.; Coffen, D.L.; Bock, H.; Schulz, W.; Stein, U., Spiroconjugation in orthothiocarbonates, Tetrahedron, 1977, 33, 433. [all data]

Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W., Lone pair orbitals and their interactions studied by photoelectron spectroscopy. II. Equivalent orbitals in saturated oxygen and sulfur J. Heterocycl. Chem., J. Am. Chem. Soc., 1972, 94, 5599. [all data]

Bock, Wagner, et al., 1972
Bock, H.; Wagner, G.; Kroner, J., Photoelektronenspektren und molekuleigenschaften, XIV. Die delokalisation des schwefel-elektronenpaar in CH3S-substituierten aromaten, Chem. Ber., 1972, 105, 3850. [all data]

Bergson, Claeson, et al., 1962
Bergson, G.; Claeson, G.; Schotte, L., Ultraviolet absorption spectra of saturated disulphides and diselenides, Acta Chem. Scand., 1962, 16, 1159-1174. [all data]

Madruga and Mottram, 1998
Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 1998, 9, 3, 261-271, https://doi.org/10.1590/S0103-50531998000300010 . [all data]

Yu, Wu, et al., 1989
Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 1989, 37, 3, 725-730, https://doi.org/10.1021/jf00087a032 . [all data]

Yu, Wu, et al., 1989, 2
Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 1989, 37, 3, 730-734, https://doi.org/10.1021/jf00087a033 . [all data]

Shivashankar, Roy, et al., 2012
Shivashankar, S.; Roy, T.K.; Moorthy, P.N.R., Headspace solid phase micro extraction and GC/MS analysis of the volatile components in seed and cake of Azadirachta indica A. juss, Chem. Bull. of Politechnika Univ. Timisoara, Romania, 2012, 57(71), 1, 1-6. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References