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1,4-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 (J/mol*K) Temperature (K) Reference Comment
129.8300.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:
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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil472.7KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus384.6KN/ADe Wit, Offringa, et al., 1983Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltasub63.kJ/molN/ADávalos, Flores, et al., 1999AC
Deltasub68.9kJ/molN/AAzandegbe, 1989AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
48.7404.N/ADykyj, Svoboda, et al., 1999Based on data from 389. - 437. K.; AC
47.9403.AStephenson and Malanowski, 1987Based on data from 388. - 437. K.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
72.4268.EDe Wit, Van Miltenburg, et al., 1983Based on data from 253. - 276. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
21.600384.6DeWit, Offringa, et al., 1983DH
21.6384.6Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
56.2384.6DeWit, 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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
8.8 ± 0.1EIConde-Caprace and Collin, 1969RDSH
8.5EIKiser and Gallegos, 1962RDSH
8.58PESweigart and Turner, 1972Vertical value; LLK
8.46PEBock, Wagner, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2S+13. ± 0.3?EIConde-Caprace and Collin, 1969RDSH
C2H4S+10.9 ± 0.2?EIConde-Caprace and Collin, 1969RDSH
C2H4S2+11.0 ± 0.1?EIConde-Caprace and Collin, 1969RDSH
C2H5S+10.6 ± 0.2?EIConde-Caprace and Collin, 1969RDSH
C3H5S+10.7 ± 0.1?EIConde-Caprace and Collin, 1969RDSH
C3H5S2+10. ± 0.?EIConde-Caprace and Collin, 1969RDSH
C3H6S+11.4 ± 0.2?EIConde-Caprace and Collin, 1969RDSH
S2+12.4 ± 0.22C2H4EIConde-Caprace and Collin, 1969RDSH

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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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)

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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 Japan AIST/NIMC Database- Spectrum MS-NW-6498
NIST MS number 235202

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 Barrett and Hitch, 1969
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. 6378
Instrument n.i.g.
Melting point 112.3
Boiling point 199.5

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
CapillaryMethyl Silicone100.1038.Huber, Kenndler, et al., 1993H2; Column length: 5. m; Phase thickness: 2.65 «mu»m
CapillaryMethyl Silicone120.1050.Huber, Kenndler, et al., 1993H2; Column length: 5. m; Phase thickness: 2.65 «mu»m
PackedApiezon M130.1094.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-20M130.1618.Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m
CapillaryPEG-20M150.1641.Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m
CapillaryPEG-20M130.1618.9Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryOV-11019.Kostiainen, 200015. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 280. C @ 10. min
CapillarySE-541068.Kostiainen, 200025. m/0.32 mm/0.25 «mu»m, He, 40. C @ 1. min, 10. K/min, 280. C @ 10. min
CapillaryDB-11028.Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
CapillaryDB-51067.7Hancock and Peters, 1991He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm
CapillaryDB-11019.D'agostino and Provost, 198815. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 300. C @ 5. min
CapillaryDB-51060.2D'agostino and Provost, 198815. m/0.32 mm/0.25 «mu»m, 50. C @ 2. min, 10. K/min, 300. C @ 5. min
CapillaryDB-11018.7D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 300. C @ 5. min
CapillaryDB-51060.2D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min; Tend: 300. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1575.7D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 250. C @ 5. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51074.Hanaoka, Nomura, et al., 200630. m/0.32 mm/0.25 «mu»m, He, 100. C @ 5. min, 10. K/min; Tend: 280. C
CapillaryHP-51022.Mazurek, Witkiewicz, et al., 2001He, 40. C @ 3. min, 10. K/min, 280. C @ 30. min; Column length: 30. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryDB-11019.Tarjan, Nyiredy, et al., 1989Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1576.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; 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, NIST Free Links, 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]

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]

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]

Dávalos, Flores, et al., 1999
Dávalos, Juan Z.; Flores, Henoc; Jiménez, Pilar; Notario, Rafael; Roux, María Victoria; Juaristi, Eusebio; Hosmane, Ramachandra S.; Liebman, Joel F., Calorimetric, Computational (G2(MP2) and G3) and Conceptual Study of the Energetics of the Isomeric 1,3- and 1,4-Dithianes «8224», J. Org. Chem., 1999, 64, 26, 9328-9336, https://doi.org/10.1021/jo990726h . [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]

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]

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]

Conde-Caprace and Collin, 1969
Conde-Caprace, G.; Collin, J.E., Ionization and dissociation of cyclic ethers and thioethers by electronimpact. A comparison between 1,4 dioxane, 1,4 dithiane and 1,4 oxathiane, Org. Mass Spectrom., 1969, 2, 1277. [all data]

Kiser and Gallegos, 1962
Kiser, R.W.; Gallegos, E.J., A technique for the rapid determination of ionization and appearance potentials, J. Phys. Chem., 1962, 66, 947. [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]

Barrett and Hitch, 1969
Barrett, J.; Hitch, M.J., The electronic spectra of some mercaptals, Spectrochim. Acta, Part A, 1969, 25, 407-415. [all data]

Huber, Kenndler, et al., 1993
Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 1993, 65, 20, 2903-2906, https://doi.org/10.1021/ac00068a031 . [all data]

Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]

Kostiainen, 2000
Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s)., John Wiley Sons Ltd, Chichester, 2000, 963-979. [all data]

Hancock and Peters, 1991
Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 1991, 538, 2, 249-257, https://doi.org/10.1016/S0021-9673(01)88845-2 . [all data]

D'agostino and Provost, 1988
D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 1988, 436, 399-411, https://doi.org/10.1016/S0021-9673(00)94599-0 . [all data]

D'Agostino and Provost, 1985
D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 1985, 331, 47-54, https://doi.org/10.1016/0021-9673(85)80005-4 . [all data]

Hanaoka, Nomura, et al., 2006
Hanaoka, S.; Nomura, K.; Wada, T., Determination of mustard and lewisite related compounds in abandoned chemical weapons (Yellow shells) from sources in China and Japan, J. Chromatogr. A, 2006, 1101, 1-2, 268-277, https://doi.org/10.1016/j.chroma.2005.10.028 . [all data]

Mazurek, Witkiewicz, et al., 2001
Mazurek, M.; Witkiewicz, Z.; Popiel, S.; Sliwakowski, M., Capillary gas chromatography-atomic emission spectroscopy-mass spectrometry analysis of sulphur mustard and transformation products in a block recovered from the Baltic Sea, J. Chromatogr. A, 2001, 919, 1, 133-145, https://doi.org/10.1016/S0021-9673(01)00672-0 . [all data]

Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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, NIST Free Links, References