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Propyl sulfide

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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: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-125.2kJ/molN/AMcCullough, Finke, et al., 1961Value computed using «DELTA»fHliquid° value of -169.8±0.88 kj/mol from McCullough, Finke, et al., 1961 and «DELTA»vapH° value of 44.6 kj/mol from missing citation.

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-169.8 ± 0.88kJ/molCcrMcCullough, Finke, et al., 1961ALS
Quantity Value Units Method Reference Comment
Deltacliquid-4794.28 ± 0.75kJ/molCcrMcCullough, Finke, et al., 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -4793.78 ± 0.75 kJ/mol; ALS
Quantity Value Units Method Reference Comment
liquid338.28J/mol*KN/AMcCullough, Finke, et al., 1961DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
237.90300.Tutubalina, Gabdrakhmanov, et al., 1982T = 273 to 373 K. Cp = 221.21 + 3.060x10-2T + 8.343x10-5T2.; DH
225.48298.15McCullough, Finke, et al., 1961T = 11 to 370 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, 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
Tboil415. ± 2.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple170.430KN/AMcCullough, Finke, et al., 1961, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple170.44KN/AMcCullough, Finke, et al., 1961, 2Uncertainty assigned by TRC = 0.03 K; TRC
Quantity Value Units Method Reference Comment
Deltavap44. ± 4.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
42.9328.N/ADykyj, Svoboda, et al., 1999Based on data from 313. - 411. K.; AC
40.6368.A,EBStephenson and Malanowski, 1987Based on data from 353. - 427. K. See also White, Barnard--Smith, et al., 1952.; AC
36.6416.N/AMajer and Svoboda, 1985 

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
12.142170.44McCullough, Finke, et al., 1961DH
12.13170.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
71.24170.44McCullough, Finke, et al., 1961DH

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

C6H14S+ + Propyl sulfide = (C6H14S+ bullet Propyl sulfide)

By formula: C6H14S+ + C6H14S = (C6H14S+ bullet C6H14S)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar119.kJ/molDTJames and Illies, 1996gas phase; «DELTA»rH(0K) = 123. kJ/mol
Quantity Value Units Method Reference Comment
Deltar168.J/mol*KDTJames and Illies, 1996gas phase; «DELTA»rH(0K) = 123. kJ/mol

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
0.334200.MN/A

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

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

Quantity Value Units Method Reference Comment
Proton affinity (review)864.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity834.9kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.45 ± 0.05EIKhvostenko and Furlei, 1968RDSH
10.9EIGowenlock, Kay, et al., 1963RDSH
8.30 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
8.34PEWagner and Bock, 1974Vertical value; LLK
8.34PEBock, Wagner, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3S+12.65?EIGowenlock, Kay, et al., 1963RDSH
C2H5S+12.2?EIGowenlock, Kay, et al., 1963RDSH
C3H7+12.0?EIGowenlock, Kay, et al., 1963RDSH
C3H7S+11.55?EIGowenlock, Kay, et al., 1963RDSH
C3H8S+10.4?EIGowenlock, Kay, et al., 1963RDSH
C5H11S+11.55CH3EIGowenlock, Kay, et al., 1963RDSH

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

C6H14S+ + Propyl sulfide = (C6H14S+ bullet Propyl sulfide)

By formula: C6H14S+ + C6H14S = (C6H14S+ bullet C6H14S)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar119.kJ/molDTJames and Illies, 1996gas phase; «DELTA»rH(0K) = 123. kJ/mol
Quantity Value Units Method Reference Comment
Deltar168.J/mol*KDTJames and Illies, 1996gas phase; «DELTA»rH(0K) = 123. kJ/mol

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 SOC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 05797
Date 1951/12/12
Name(s) dipropyl sulfide
1-(propylsulfanyl)propane
State SOLUTION (10% CCl4 FOR 2-7.6, 10% CS2 FOR 7.5-16 CM-1)
Instrument BAIRD (GRATING)
Instrument parameters NaCl PRISM
Path length 0.021 CM, 0.011 CM
SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 850 AND 1550 CM-1
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

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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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 20438

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 Kharlamova, et al., 1973
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. 16111
Instrument Perkin-Elmer 450
Boiling point 143

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, 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
CapillaryDB-5100.891.2Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-5120.896.7Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-560.884.8Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-580.887.4Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
PackedApiezon M130.888.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedSE-30110.887.Möckel and Zolg, 1977Chromosorb W AW (80-100 mesh); Column length: 2. m
PackedApiezon M130.888.Golovnya, Garbuzov, et al., 1976N2, Chromosorb W; Column length: 2.1 m
PackedApiezon M130.888.Golovnya and Garbuzov, 1974N2, Chromosorb W; Column length: 2.1 m
CapillaryApiezon L120.890.Agr, Tesaric, et al., 1973 
CapillarySqualane120.882.Agr, Tesaric, et al., 1973 
CapillarySqualane86.878.Agr, Tesaric, et al., 1973 
CapillarySqualane120.882.Agrawal, Tesarík, et al., 1972N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
CapillarySqualane86.878.Agrawal, Tesarík, et al., 1972N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
CapillaryApiezon L120.890.Agrawal, Tesarík, et al., 1972N2; Column length: 100. m; Column diameter: 0.3 mm
CapillaryE-301110.877.Kudryavtseva, Fatalieva, et al., 1972 
PackedDC-200120.888.Golovnya and Arsen'ev, 1970Column length: 1.5 m
PackedDC-20060.879.Golovnya and Arsen'ev, 1970Column length: 1.5 m
PackedSE-30130.888.Golovnya and Arsen'ev, 1970Column length: 1.5 m
PackedSE-3060.878.Golovnya and Arsen'ev, 1970Column length: 1.5 m
PackedApiezon L130.894.Martinu and Janák, 1970 

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-20M80.1080.5Morishita, Murakita, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
PackedCarbowax 20M110.1091.Möckel and Zolg, 1977He, Chromosorb W AW (80-100 mesh); Column length: 6. m
PackedPolyethylene Glycol130.1101.Golovnya, Garbuzov, et al., 1976N2, Chromosorb W; Column length: 2.1 m

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

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1093.Storsberg, Schulz, et al., 200460. m/0.25 mm/0.5 «mu»m, H2, 10. K/min; Tstart: 35. C; Tend: 220. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups100.891.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups120.897.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups60.885.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups80.887.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5894.Kubec, Drhová, et al., 199930. m/0.25 mm/0.25 «mu»m, N2, 40. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-1872.Yu, Wu, et al., 199460. m/0.25 mm/1.0 «mu»m, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone883.Zenkevich, 1999Program: not specified
CapillaryPolydimethyl siloxanes878.Zenkevich, 1998Program: not specified
CapillarySE-52877.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.890.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1069.Kubec, Drhová, et al., 199930. m/0.25 mm/0.25 «mu»m, He, 40. C @ 3. min, 4. K/min, 190. C @ 10. min

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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.

McCullough, Finke, et al., 1961
McCullough, J.P.; Finke, H.L.; Hubbard, W.N.; Todd, S.S.; Messerly, J.F.; Douslin, D.R.; Waddington, G., Thermodynamic properties of four linear thiaalkanes, J. Phys. Chem., 1961, 65, 784-791. [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]

Tutubalina, Gabdrakhmanov, et al., 1982
Tutubalina, V.P.; Gabdrakhmanov, F.G.; Konyukhova, T.M., Study of the heat capacity of n-sulfides, 1982, Teplo-Massoobmen Khim. [all data]

McCullough, Finke, et al., 1961, 2
McCullough, J.P.; Finke, H.L.; Hubbard, W.N.; Todd, S.S.; Messerly, J.F.; Douslin, D.R.; Waddington, G., Thermodynamic Properties of Four Linear Thiaalkanes, J. Phys. Chem., 1961, 65, 784-91. [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]

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]

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]

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]

James and Illies, 1996
James, M.A.; Illies, A.J., Studies of two-center three-electron S...S bonds in [n-Pr2S...Sn-Pr2]+ and [i-Pr2S...Si-Pr2]+: Thermochemistry of adduct formation and MS/MS metastable and collision-induced dissociation spectra of the adducts, J. Phys. Chem., 1996, 100, 39, 15794, https://doi.org/10.1021/jp9612487 . [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]

Khvostenko and Furlei, 1968
Khvostenko, V.I.; Furlei, I.I., Ionisation potentials of sulphides, Zh. Fiz. Khim., 1968, 42, 13, In original 5. [all data]

Gowenlock, Kay, et al., 1963
Gowenlock, B.G.; Kay, J.; Majer, J.R., Electron impact studies of some sulphides and disulphides, J. Chem. Soc. Faraday Trans., 1963, 59, 2463. [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]

Wagner and Bock, 1974
Wagner, G.; Bock, H., Photoelektronenspektren und molekuleigenschaften, XXVI. Die delokalisation von schwefel-elektronenpaaren in alkylsulfiden und -disulfiden, Chem. Ber., 1974, 107, 68. [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]

Kharlamova, et al., 1973
Kharlamova, E.N., et al., J. Structural Chem. S.S.S.R., 1973, 70. [all data]

Miller and Bruno, 2003
Miller, K.E.; Bruno, T.J., Isothermal Kováts retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 2003, 1007, 1-2, 117-125, https://doi.org/10.1016/S0021-9673(03)00958-0 . [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]

Möckel and Zolg, 1977
Möckel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 1977, 285, 1, 45-46, https://doi.org/10.1007/BF00446017 . [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]

Agr, Tesaric, et al., 1973
Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 1973, 95, 207-215. [all data]

Agrawal, Tesarík, et al., 1972
Agrawal, B.B.; Tesarík, K.; Janák, J., Gas chromatographic characterization of sulphur compounds in the 93-162° gasoline cut from Romashkino crude oil using Kováts retention indices, J. Chromatogr., 1972, 65, 1, 207-215, https://doi.org/10.1016/S0021-9673(00)86933-2 . [all data]

Kudryavtseva, Fatalieva, et al., 1972
Kudryavtseva, N.A.; Fatalieva, A.A.; Lulova, N.I.; Vinogradova, I.E., Methods of assessing fuel and oil quality. Use of gas chromatography to identify components of decomposition products from Sul'fol antiscuff additive, Chem. Technol. Fuels Oils (Engl. Transl.), 1972, 8, 10, 786-790, https://doi.org/10.1007/BF00717079 . [all data]

Golovnya and Arsen'ev, 1970
Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 1970, 6, 4, 1316-1318, https://doi.org/10.1007/BF00852683 . [all data]

Martinu and Janák, 1970
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Notes

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