Ethane, (methylthio)-

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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
Δfgas-14.42 ± 0.27kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.17

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

Quantity Value Units Method Reference Comment
Δfliquid-22.06 ± 0.27kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.17
Quantity Value Units Method Reference Comment
Δcliquid-677.24 ± 0.25kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.17

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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil339.8KN/AWeast and Grasselli, 1989BS
Tboil339.8KN/AMajer and Svoboda, 1985 
Tboil340.KN/APochinok and Limarenko, 1955Uncertainty assigned by TRC = 5. K; TRC
Tboil339.8KN/AMcallan, Cullum, et al., 1951Uncertainty assigned by TRC = 0.3 K; TRC
Tboil335.2KN/ATrotter and Thompson, 1946Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus167.24KN/AMcallan, Cullum, et al., 1951Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Ttriple167.23KN/AScott, Finke, et al., 1951Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc553.KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Δvap7.646kcal/molN/AMajer and Svoboda, 1985 
Δvap7.53kcal/molN/AShimizu, Saito, et al., 1981AC
Δvap7.60kcal/molN/AReid, 1972See also Osborn and Douslin, 1966 and Hubbard and Waddington, 2010.; AC
Δvap7.65kcal/molN/AHubbard and Waddington, 1954DRB

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.058339.8N/AMajer and Svoboda, 1985 
8.05268.N/ADykyj, Svoboda, et al., 1999Based on data from 253. to 363. K.; AC
7.60311.A,EBStephenson and Malanowski, 1987Based on data from 296. to 373. K. See also Scott, Finke, et al., 1951, 2.; AC
7.72287.N/AMackle, Mayrick, et al., 1960AC
7.64 ± 0.02301.VHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.17; ALS
7.563301.66VScott, Finke, et al., 1951, 2ALS
7.24338.N/AThompson and Linnett, 1935AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
302. to 340.11.260.298553.Majer and Svoboda, 1985 

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
296.58 to 373.974.057681182.562-48.366Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.33167.2Domalski and Hearing, 1996AC

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:


Reaction 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C3H9S+ + Ethane, (methylthio)- = (C3H9S+ • Ethane, (methylthio)-)

By formula: C3H9S+ + C3H8S = (C3H9S+ • C3H8S)

Quantity Value Units Method Reference Comment
Δr26.6kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; ΔrH?, incosistent with other sulfur compound dimers
Quantity Value Units Method Reference Comment
Δr27.8cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; ΔrH?, incosistent with other sulfur compound dimers

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C3H8S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.55 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)202.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity194.9kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.46CTSAloisi, Santini, et al., 1974LLK
8.5 ± 0.1EIKeyes and Harrson, 1968RDSH
8.55 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
10.96EIVorob'ev, Furlei, et al., 1989Vertical value; LL
8.54PEAue and Bowers, 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+15.9 ± 0.4?EIHobrock and Kiser, 1962RDSH
CH2S+13.6 ± 0.3?EIHobrock and Kiser, 1962RDSH
CH3+17.6 ± 0.5?EIHobrock and Kiser, 1962RDSH
CH3S+14.7 ± 0.2?EIHobrock and Kiser, 1962RDSH
CH4S+10.4 ± 0.1?EIKeyes and Harrson, 1968RDSH
CH5S+10.7 ± 0.3?EIKeyes and Harrson, 1968RDSH
C2H2+17.8 ± 0.5?EIHobrock and Kiser, 1962RDSH
C2H3+16.0 ± 0.4?EIHobrock and Kiser, 1962RDSH
C2H3S+13.4 ± 0.4?EIHobrock and Kiser, 1962RDSH
C2H5+14.1 ± 0.2?EIHobrock and Kiser, 1962RDSH
C2H5S+10.74CH3EIKeyes and Harrson, 1968RDSH

Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C3H9S+ + Ethane, (methylthio)- = (C3H9S+ • Ethane, (methylthio)-)

By formula: C3H9S+ + C3H8S = (C3H9S+ • C3H8S)

Quantity Value Units Method Reference Comment
Δr26.6kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; ΔrH?, incosistent with other sulfur compound dimers
Quantity Value Units Method Reference Comment
Δr27.8cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; ΔrH?, incosistent with other sulfur compound dimers

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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

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

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin WYANDOTTE CHEMICALS CORP., WYANDOTTE, MICHIGAN, USA
Source reference COBLENTZ NO. 3838
Date Not specified, most likely prior to 1970
Name(s) 1-(methylsulfanyl)ethane
State LIQUID
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Path length 0.005 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY
Boiling point 65-67 C

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-2718
NIST MS number 230497

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, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, 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 Tycholiz and Knight, 1972
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. 16199
Instrument Zeiss PMQ II
Boiling point 66.7

References

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

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

Hubbard and Waddington, 1954
Hubbard, W.N.; Waddington, G., The heat of combustion, formation and isomerization of propanethiol-1, propane-thiol-2 and 2-thiabutane, Rec. Trav. Chim. Pays/Bas, 1954, 73, 910. [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]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Pochinok and Limarenko, 1955
Pochinok, Ya.; Limarenko, A.P., Alkylation of Mercaptans with Alkylaryltriazines, Ukrain. Khim. Zh., 1955, 21, 628-30. [all data]

Mcallan, Cullum, et al., 1951
Mcallan, D.T.; Cullum, T.V.; Dean, R.A.; Fidler, F.A., The Preparation and Properties of Sulfur Compounds Related to Petroleum I. The Dialkyl Sulfides and Disulfides, J. Am. Chem. Soc., 1951, 73, 3627-32. [all data]

Trotter and Thompson, 1946
Trotter, I.F.; Thompson, H.W., Infrared SPectra of Thiols, Sulfides, and Disulfides, J. Chem. Soc., 1946, 1946, 481. [all data]

Scott, Finke, et al., 1951
Scott, D.W.; Finke, H.L.; McCullough, J.P.; Gross, M.E.; Williamson, K.D.; Waddington, G.; Huffman, H.M., Thermodynamic Properties and Rotational Isomerism of 2-Thiabutane, J. Am. Chem. Soc., 1951, 73, 261-5. [all data]

Shimizu, Saito, et al., 1981
Shimizu, M.; Saito, Y.; Kusano, K., , Preprints 17th Conf. Chem. Thermodyn. Thermal Anal., Japan, 1981, 50. [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]

Osborn and Douslin, 1966
Osborn, A.G.; Douslin, D.R., Vapor Pressure Relations of 36 Sulfur Compounds Present in Petroleum., J. Chem. Eng. Data, 1966, 11, 4, 502-509, https://doi.org/10.1021/je60031a014 . [all data]

Hubbard and Waddington, 2010
Hubbard, Ward N.; Waddington, Guy, The heats of combustion, formation and isomerization of propanethiol-1, propane-thiol-2 and 2-thiabutane, Recl. Trav. Chim. Pays-Bas, 2010, 73, 11, 910-923, https://doi.org/10.1002/recl.19540731107 . [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]

Scott, Finke, et al., 1951, 2
Scott, D.W.; Finke, H.L.; McCullough, J.P.; Gross, M.E.; Williamson, K.D.; Waddington, G.; Huffman, H.M., Thermodynamic properties and rotational isomerism of 2-thiabutane, J. Am. Chem. Soc., 1951, 73, 261-265. [all data]

Mackle, Mayrick, et al., 1960
Mackle, H.; Mayrick, R.G.; Rooney, J.J., Measurement of heats of vaporization by the method of gas-liquid chromatography, Trans. Faraday Soc., 1960, 56, 115, https://doi.org/10.1039/tf9605600115 . [all data]

Thompson and Linnett, 1935
Thompson, H.W.; Linnett, J.W., The vapour pressures of some alkyl sulphides, Trans. Faraday Soc., 1935, 31, 1743, https://doi.org/10.1039/tf9353101743 . [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]

Meot-Ner (Mautner) and Sieck, 1985
Meot-Ner (Mautner), M.; Sieck, L.W., The Ionic Hydrogen Bond and Ion Solvation. 4. SH+ O and NH+ S Bonds. Correlations with Proton Affinity. Mutual Effects of Weak and Strong Ligands in Mixed Clusters, J. Phys. Chem., 1985, 89, 24, 5222, https://doi.org/10.1021/j100270a021 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Aloisi, Santini, et al., 1974
Aloisi, G.G.; Santini, S.; Sorriso, S., Molecular complexes of substituted diphenyl sulphides with π acceptors. Charge transfer spectra and ionization potentials of the donors, J. Chem. Soc. Faraday Trans. 1, 1974, 70, 1908. [all data]

Keyes and Harrson, 1968
Keyes, B.G.; Harrson, A.G., The fragmentation of aliphatic sulfur compounds by electron impact, J. Am. Chem. Soc., 1968, 90, 5671. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Vorob'ev, Furlei, et al., 1989
Vorob'ev, A.S.; Furlei, I.I.; Sultanov, A.S.; Khvostenko, V.I.; Leplyanin, G.V.; Derzhinskii, A.R.; Tolstikov, G.A., Mass spectrometry of reasonance capture of electrons and photoelectron spectroscopy of molecules of ethylene oxide, ethylene sulfide, and their derivatives, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 1388. [all data]

Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T., Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]

Hobrock and Kiser, 1962
Hobrock, B.G.; Kiser, R.W., Electron impact spectroscopy of sulfur compounds. I. 2-Thiabutane, 2-thiapentane, and 2,3-dithiabutane, J. Phys. Chem., 1962, 66, 1648. [all data]

Tycholiz and Knight, 1972
Tycholiz, D.R.; Knight, A.R., Can. J. Chem., 1972, 50, 1734. [all data]


Notes

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