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Propyl mercaptan

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Gas phase thermochemistry data

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

Quantity Value Units Method Reference Comment
Deltafgas-16.39 ± 0.15kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.26

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-24.04 ± 0.15kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.26; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-675.26 ± 0.12kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-675.26; ALS
Quantity Value Units Method Reference Comment
liquid57.959cal/mol*KN/APennington, Scott, et al., 1956DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
34.551298.15Pennington, Scott, et al., 1956T = 10 to 320 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil340.9 ± 0.7KAVGN/AAverage of 18 out of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus160. ± 1.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple159.9800KN/APennington, Scott, et al., 1956, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple159.9900KN/APennington, Scott, et al., 1956, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.03 K; TRC
Ttriple160.00KN/AAnonymous, 1954Uncertainty assigned by TRC = 0.07 K; TRC
Quantity Value Units Method Reference Comment
Tc536.6KN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.4 K; TRC
Tc535.6KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
rhoc3.49mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.1 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap7.660kcal/molN/AMajer and Svoboda, 1985 
Deltavap7.62kcal/molN/AReid, 1972AC
Deltavap7.645kcal/molVPennington, Scott, et al., 1956, 3ALS
Deltavap7.65kcal/molN/AHubbard and Waddington, 1954DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.060340.9N/AMajer and Svoboda, 1985 
8.05269.N/ADykyj, Svoboda, et al., 1999Based on data from 254. - 364. K.; AC
7.60312.A,EBStephenson and Malanowski, 1987Based on data from 297. - 375. K. See also Pennington, Scott, et al., 1956, Osborn and Douslin, 1966, and Hubbard and Waddington, 2010.; AC
7.55 ± 0.02303.CPennington, Scott, et al., 1956AC
7.34 ± 0.02320.CPennington, Scott, et al., 1956AC
7.05 ± 0.02341.CPennington, Scott, et al., 1956AC
7.53312.N/ATaylor and Layng, 1933Based on data from 284. - 340. K.; AC

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) beta Tc (K) Reference Comment
303. - 341.11.10.2753535.6Majer 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 Comment
297.42 - 375.244.047821183.392-48.516Pennington, Scott, et al., 1956Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.31160.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
6.680142.1Domalski and Hearing, 1996CAL
8.181160.

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.94909142.10crystaline, IIcrystaline, IPennington, Scott, et al., 1956DH
1.3090160.00crystaline, IliquidPennington, Scott, et al., 1956DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
6.680142.10crystaline, IIcrystaline, IPennington, Scott, et al., 1956DH
8.181160.00crystaline, IliquidPennington, Scott, et al., 1956DH

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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C3H9Sn+ + Propyl mercaptan = (C3H9Sn+ bullet Propyl mercaptan)

By formula: C3H9Sn+ + C3H8S = (C3H9Sn+ bullet C3H8S)

Quantity Value Units Method Reference Comment
Deltar34.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar32.2cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
17.3525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C3H7S- + Hydrogen cation = Propyl mercaptan

By formula: C3H7S- + H+ = C3H8S

Quantity Value Units Method Reference Comment
Deltar354.2 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar347.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

2Propyl mercaptan + Iodine = 2Hydrogen iodide + Disulfide, dipropyl

By formula: 2C3H8S + I2 = 2HI + C6H14S2

Quantity Value Units Method Reference Comment
Deltar-29.85kcal/molCmSunner, 1955liquid phase; solvent: Ethanol/water(90/10); ALS

Ethanethioic acid, S-propyl ester + Water = Propyl mercaptan + Acetic acid

By formula: C5H10OS + H2O = C3H8S + C2H4O2

Quantity Value Units Method Reference Comment
Deltar-0.93 ± 0.06kcal/molCmWadso, 1957liquid phase; Heat of hydrolysis; ALS

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
0.253600.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
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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)9.20 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)190.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity182.5kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.21PEKimura, Katsumata, et al., 1981LLK
9.19PEOgata, Onizuka, et al., 1973LLK
9.195 ± 0.005PIWatanabe, Nakayama, et al., 1962RDSH

De-protonation reactions

C3H7S- + Hydrogen cation = Propyl mercaptan

By formula: C3H7S- + H+ = C3H8S

Quantity Value Units Method Reference Comment
Deltar354.2 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar347.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

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

C3H9Sn+ + Propyl mercaptan = (C3H9Sn+ bullet Propyl mercaptan)

By formula: C3H9Sn+ + C3H8S = (C3H9Sn+ bullet C3H8S)

Quantity Value Units Method Reference Comment
Deltar34.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar32.2cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
17.3525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

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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Additional Data

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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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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, UV/Visible spectrum, Gas Chromatography, 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

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-3863
NIST MS number 231055

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 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. 20092
Instrument unknown
Boiling point 67.8

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-5100.617.0Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-5120.630.0Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-560.615.4Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-580.615.7Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
PackedApiezon M130.623.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedSqualane60.586.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedSqualane80.590.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedApiezon M130.619.Golovnya and Garbuzov, 1974N2, Chromosorb W; Column length: 2.1 m
PackedDC-20060.603.Golovnya and Arsen'ev, 1970Column length: 1.5 m
PackedSE-3060.600.Golovnya and Arsen'ev, 1970Column length: 1.5 m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryApiezon M623.Zhu, Wang, et al., 2007Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M110.840.Möckel and Zolg, 1977He, Chromosorb W AW (80-100 mesh); Column length: 6. m

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPEG-20M857.Zhu, Wang, et al., 2007Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS614.Bruna, Hierro, et al., 200360. m/0.25 mm/0.25 «mu»m, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryUltra-1600.0Farkas, Hradský, et al., 199225. m/0.2 mm/0.33 «mu»m, H2, 2. K/min; Tstart: 60. C; Tend: 230. C
CapillaryHP-1587.Kuo and Ho, 199250. m/0.32 mm/1.05 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-1624.Zhang and Ho, 199160. m/0.25 mm/0.25 «mu»m, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax857.Nielsen, Larsen, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min
CapillaryDB-Wax843.Nielsen and Poll, 200430. m/0.25 mm/0.25 «mu»m, He, 45. C @ 10. min, 3. K/min, 240. C @ 30. min
CapillaryHP-Innowax845.Storsberg, Schulz, et al., 200460. m/0.25 mm/0.5 «mu»m, H2, 10. K/min; Tstart: 35. C; Tend: 220. C
CapillaryDB-Wax830.Cha, Kim, et al., 199860. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 3. K/min, 200. C @ 60. min
CapillaryDB-Wax833.Cha, Kim, et al., 199830. m/0.32 mm/0.25 «mu»m, He, 40. C @ 5. min, 6. K/min, 200. C @ 30. min
CapillaryHP-Innowax855.Schulz, Krüger, et al., 199860. m/0.25 mm/0.5 «mu»m, H2, 4. K/min; Tstart: 80. 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 groups100.617.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups60.615.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups80.616.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPONA594.Yang, Wang, et al., 200450. m/0.20 mm/0.50 «mu»m, N2, 2. K/min; Tstart: 35. C; Tend: 170. C
CapillaryPONA601.Yang, Wang, et al., 200350. m/0.20 mm/0.50 «mu»m, 2. K/min; Tstart: 30. C; Tend: 150. C
CapillaryPONA600.Yang, Yang, et al., 200350. m/0.20 mm/0.50 «mu»m, Helium, 2. K/min; Tstart: 30. C; Tend: 170. C
CapillaryDB-5614.Macku and Shibamoto, 1991He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C
PackedPorapack Q579.Guevas A.P. and Tellez, 1977Helium, Porapak Q, 8. K/min; Column length: 3.5 m; Tstart: 220. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5609.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)
CapillaryPONA600.Yang, Wang, et al., 200350. m/0.20 mm/0.50 «mu»m; Program: not specified
CapillaryPolydimethyl siloxanes605.Zenkevich, 1998Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.596.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax817.Gyawalia, Seo, et al., 200660. m/0.2 mm/0.25 «mu»m, He; Program: 40C(3min) => 2C/min => 150C => 4C/min => 220C(20min) => 5C/min => 230C

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.

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]

Pennington, Scott, et al., 1956
Pennington, R.E.; Scott, D.W.; Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Hossenlopp, I.A.; Waddington, G., The chemical thermodynamic properties and rotational tautomerism of 1-propanethiol, J. Am. Chem. Soc., 1956, 78, 3266-3272. [all data]

Pennington, Scott, et al., 1956, 2
Pennington, R.E.; Scott, D.W.; Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Hossenlopp, I.A.; Waddington, G., The chemical thermodynamic properties and rotational tautomerism of 1-propanethiol., J. Am. Chem. Soc., 1956, 78, 3266-72. [all data]

Anonymous, 1954
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Tech. Rep. 13, Ohio State Univ., 1954. [all data]

Teja and Anselme, 1990
Teja, A.S.; Anselme, M.J., The critical properties of thermally stable and unstable fluids. II. 1986 results, AIChE Symp. Ser., 1990, 86, 279, 122-7. [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]

Pennington, Scott, et al., 1956, 3
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Notes

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