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Propane, 1-(methylthio)-

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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

Quantity Value Units Method Reference Comment
liquid272.55J/mol*KN/AScott, Finke, et al., 1957 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
171.63298.15Scott, Finke, et al., 1957T = 12 to 326 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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
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
Tboil368.7KN/AWeast and Grasselli, 1989BS
Tboil368.7KN/AMajer and Svoboda, 1985 
Tboil368.8KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.3 K; TRC
Tboil368.8KN/AMcallan, Cullum, et al., 1951Uncertainty assigned by TRC = 0.3 K; TRC
Tboil367.KN/AIngold, Jessop, et al., 1933Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Tfus160.18KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.06 K; TRC
Tfus160.17KN/AMcallan, Cullum, et al., 1951Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Ttriple160.17KN/AScott, Finke, et al., 1957, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc574.1KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap36.31kJ/molN/AMajer and Svoboda, 1985 
Deltavap36.2kJ/molN/AReid, 1972AC
Deltavap36.3 ± 0.4kJ/molVScott, Finke, et al., 1957, 3Hfusion=2.50kcal/mol, see Hubbard, Good, et al., 1958; ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
32.08368.7N/AMajer and Svoboda, 1985 
35.3323.A,EBStephenson and Malanowski, 1987Based on data from 308. - 374. K. See also White, Barnard--Smith, et al., 1952.; AC
34.5 ± 0.1328.CScott, Finke, et al., 1957AC
33.4 ± 0.1347.CScott, Finke, et al., 1957AC
32.1 ± 0.1369.CScott, Finke, et al., 1957AC

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
328. - 369.52.190.2914574.1Majer and Svoboda, 1985 

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.912160.17Scott, Finke, et al., 1957DH
9.91160.2Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
61.88160.17Scott, Finke, et al., 1957DH

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
8.8 ± 0.15EIHobrock and Kiser, 1962

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+15.2 ± 0.4?EIHobrock and Kiser, 1962 
CH2S+14.1 ± 0.3?EIHobrock and Kiser, 1962 
CH3+16.6 ± 0.5?EIHobrock and Kiser, 1962 
CH3S+14.0 ± 0.2?EIHobrock and Kiser, 1962 
CH4S+10.5 ± 0.1?EIKeyes and Harrson, 1968 
CH5S+10.2 ± 0.1?EIKeyes and Harrson, 1968 
C2H3+15.8 ± 0.4?EIHobrock and Kiser, 1962 
C2H5+15.3 ± 0.5?EIHobrock and Kiser, 1962 
C2H5S+11.0 ± 0.1C2H5EIKeyes and Harrson, 1968 
C3H3+18.4 ± 0.5?EIHobrock and Kiser, 1962 
C3H5+14.8 ± 0.2?EIHobrock and Kiser, 1962 
C3H6+12.5 ± 0.4?EIHobrock and Kiser, 1962 
C3H7+12.3 ± 0.4?EIHobrock and Kiser, 1962 
C3H7S+11.7 ± 0.2CH3EIHobrock and Kiser, 1962 

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 19571

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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. 20104
Instrument unknown
Boiling point 95.6

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon M130.715.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedApiezon M60.706.Mikhailova, Gren, et al., 1985Chromosorb WAW; Column length: 2.1 m
PackedApiezon M130.715.Golovnya, Garbuzov, et al., 1976N2, Chromosorb W; Column length: 2.1 m
PackedApiezon M130.715.Golovnya and Garbuzov, 1974N2, Chromosorb W; Column length: 2.1 m
PackedApiezon L110.718.Martinu and Janák, 1970 
PackedApiezon L130.723.Martinu and Janák, 1970 
PackedApiezon L150.727.Martinu and Janák, 1970 

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPolyethylene Glycol130.951.Golovnya, Garbuzov, et al., 1976N2, Chromosorb W; Column length: 2.1 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS752.Kim and Chung, 200930. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min
CapillaryDB-5715.Meynier, Novelli, et al., 199930. m/0.32 mm/1. «mu»m, 40. C @ 5. min, 3. K/min; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5712.Rotsatschakul, Visesanguan, et al., 200960. m/0.25 mm/0.25 «mu»m, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
CapillarySPB-5707.Begnaud, Pérès, et al., 200360. m/0.32 mm/1. «mu»m; Program: not specified
CapillaryPolydimethyl siloxane714.Spanier, Shahidi, et al., 2001Program: not specified
CapillaryPolydimethyl siloxanes705.Zenkevich, 1998Program: not specified
Capillarymethyl silicone oil with 5% Igepal701.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillarymethyl silicone oil with 5% Igepal702.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
CapillarySE-52717.van Langenhove and Schamp, 1986Column length: 100. m; Column diameter: 0.50 mm; Program: not specified

References

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

Scott, Finke, et al., 1957
Scott, D.W.; Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 1-Butanethiol and 2-thiapentane. Experimental thermodynamic studies between 12 and 500'K., thermodynamic functions by a refined method of increments, J. Am. Chem. Soc., 1957, 79, 1062-1068. [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]

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]

Ingold, Jessop, et al., 1933
Ingold; Jessop; Kuriyam; Mandour, Influence of Poles and Polar Linkages on the Course Pursued by Elimination Reactions XVIII. Thermal Decompostion of Sulphoniumm Hydroxides, J. Chem. Soc., 1933, 1933, 3455. [all data]

Scott, Finke, et al., 1957, 2
Scott, D.W.; Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 1-butanethiol and 2-thiapentane. Experimental thermodynamic studies between 12 and 500 K; thermodynamic functions by a refined method of increments., J. Am. Chem. Soc., 1957, 79, 1062-8. [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]

Scott, Finke, et al., 1957, 3
Scott, D.W.; Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, G., 1-Butanethiol and 2-thiapentane. Experimental thermodynamic studies between 12 and 500°K; thermodynamic functions by a refined method of increments, J. Am. Chem. Soc., 1957, 79, 1062-10. [all data]

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]

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, 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]

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]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 98. [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]

Mikhailova, Gren, et al., 1985
Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 1985, 29, 7, 671-680, https://doi.org/10.1002/food.19850290705 . [all data]

Golovnya, Garbuzov, et al., 1976
Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1976, 10, 2266-2270. [all data]

Golovnya and Garbuzov, 1974
Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 1974, 7, 1519-1521. [all data]

Martinu and Janák, 1970
Martinu, V.; Janák, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 1970, 52, 69-75, https://doi.org/10.1016/S0021-9673(01)96545-8 . [all data]

Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y., GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit, J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088 . [all data]

Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3 . [all data]

Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S., Changes in volatile compounds during fermentation of nham (Thai fermented sausage), Int. Food Res. J., 2009, 16, 391-414. [all data]

Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349 . [all data]

Spanier, Shahidi, et al., 2001
Spanier, A.M.; Shahidi, F.; Par; iment, T.H.; Mussinan, C., Food Flavors and Chemistry. Advances of the New Millenium, Royal Soc. Chem., 2001, 666. [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]

Schultz, Flath, et al., 1988
Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E., Coyote estrous urine volatiles, J. Chem. Ecol., 1988, 14, 2, 701-712, https://doi.org/10.1007/BF01013917 . [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]


Notes

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