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Propane, 2-(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
Deltafgas-89.66 ± 0.75kJ/molCcrHubbard, Good, et al., 1958 

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
Deltafliquid-124.7 ± 0.75kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -123.9 ± 0.75 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-3480.8 ± 0.59kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -3480.1 ± 0.59 kJ/mol; ALS
Quantity Value Units Method Reference Comment
liquid263.09J/mol*KN/AMcCullough, Finke, et al., 1955DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
172.38298.15McCullough, Finke, et al., 1955T = 12 to 344 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
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
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
Tboil359. ± 7.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus171.64KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.06 K; TRC
Tfus171.67KN/AMcallan, Cullum, et al., 1951Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Ttriple171.65KN/AMcCullough, Finke, et al., 1955, 2Uncertainty assigned by TRC = 0.06 K; TRC
Quantity Value Units Method Reference Comment
Tc549.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap34.24kJ/molN/AMajer and Svoboda, 1985 
Deltavap34.1kJ/molN/AReid, 1972AC
Deltavap35.0kJ/molN/AHubbard, Good, et al., 1958DRB
Deltavap34.20kJ/molVMcCullough, Finke, et al., 1955, 3ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
30.71357.9N/AMajer and Svoboda, 1985 
33.8313.A,EBStephenson and Malanowski, 1987Based on data from 298. - 368. K. See also White, Barnard--Smith, et al., 1952.; AC
33.0 ± 0.1318.CMcCullough, Finke, et al., 1955AC
32.0 ± 0.1336.CMcCullough, Finke, et al., 1955AC
30.7 ± 0.1358.CMcCullough, Finke, et al., 1955AC

Enthalpy of vaporization

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

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
318. - 358.49.410.2789549.5Majer and Svoboda, 1985 

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.355171.65McCullough, Finke, et al., 1955DH
9.36171.7Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
54.50171.65McCullough, Finke, et al., 1955DH

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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference
8.7 ± 0.2EIHobrock and Kiser, 1963

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+16.4 ± 0.4?EIHobrock and Kiser, 1963 
CH2S+15.5 ± 0.4?EIHobrock and Kiser, 1963 
CH3+19.4 ± 0.5?EIHobrock and Kiser, 1963 
CH3S+15.3 ± 0.2?EIHobrock and Kiser, 1963 
CH4S+12.0 ± 0.2?EIHobrock and Kiser, 1963 
CH5S+12.1 ± 0.2?EIHobrock and Kiser, 1963 
C2H3+16.5 ± 0.5?EIHobrock and Kiser, 1963 
C2H3S+16.1 ± 0.3?EIHobrock and Kiser, 1963 
C2H5S+13.5 ± 0.3?EIHobrock and Kiser, 1963 
C3H3+21.0 ± 0.5?EIHobrock and Kiser, 1963 
C3H5+15.2 ± 0.2?EIHobrock and Kiser, 1963 
C3H6+13.5?EIHobrock and Kiser, 1963 
C3H7+12.7 ± 0.2?EIHobrock and Kiser, 1963 
C3H7S+11.7 ± 0.2CH3EIHobrock and Kiser, 1963 

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.
NIST MS number 19565

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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 Bol'shakov, et al., 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. 20106
Instrument unknown
Boiling point 84.8

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
PackedApiezon M130.675.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryApiezon M675.N/AProgram: not specified
CapillaryApiezon M675.Liu, Cao, et al., 2005Program: not specified
CapillaryPolydimethyl siloxanes665.Zenkevich, 1998Program: not specified
CapillarySE-52676.van Langenhove and Schamp, 1986Column length: 100. m; Column diameter: 0.50 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.650.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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

Hubbard, Good, et al., 1958
Hubbard, W.N.; Good, W.D.; Waddington, G., The heats of combustion, formation and isomerization of the seven isomeric C4H10S alkane thiols and sulfides, J. Phys. Chem., 1958, 62, 614-617. [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]

McCullough, Finke, et al., 1955
McCullough, J.P.; Finke, H.L.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 3-Methyl-2-thiabutane: calorimetric studies from 12 to 500 K., the chemical thermodynamic properties from 0 to 1000 K, J. Am. Chem. Soc., 1955, 77, 6119-6125. [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]

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]

McCullough, Finke, et al., 1955, 2
McCullough, J.P.; Finke, H.L.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 3-Methyl-2-thiabutane: Calorimetric Studies from 12 to 500 K; the Chemical Thermodynamic Properties from 0 to 1000 K, J. Am. Chem. Soc., 1955, 77, 6119-25. [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]

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]

McCullough, Finke, et al., 1955, 3
McCullough, J.P.; Finke, H.L.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 3-Methyl-2-thiabutane: Calorimetric studies from 12 to 500°K.; the chemical thermodynamic properties from 0 to 1000°K, J. Am. Chem. Soc., 1955, 77, 6119-61. [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]

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]

Hobrock and Kiser, 1963
Hobrock, B.G.; Kiser, R.W., Electron impact investigations of sulfur compounds. II. 3-Methyl-2-thiabutane, 4-thia-1-pentene, and 3,4-dithiahexane, J. Phys. Chem., 1963, 67, 648. [all data]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 99. [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]

Liu, Cao, et al., 2005
Liu, L.; Cao, C.-Z.; Xie, B.; Zou, L.-K., Research of QSSR on chromatography retention index of sulfides and mercaptans, Journal of Hunan University of Science and Technology, 2005, 20, 4, 74-80. [all data]

Zenkevich, 1998
Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 1998, 53, 1, 43-49. [all data]

van Langenhove and Schamp, 1986
van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 1986, 351, 65-75, https://doi.org/10.1016/S0021-9673(01)83473-7 . [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

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