Propyl sulfide
- Formula: C6H14S
- Molecular weight: 118.240
- IUPAC Standard InChIKey: ZERULLAPCVRMCO-UHFFFAOYSA-N
- CAS Registry Number: 111-47-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Propane, 1,1'-thiobis-; Dipropyl sulfide; Dipropyl thioether; Propyl monosulfide; 4-Thiaheptane; 1,1'-Thiobispropane; Dipropyl sulphide; (n-C3H7)2S; n-Propyl sulfide; di-n-Propyl sulfide; Di-n-propyl thioether; NSC 78429; Sulfide, n-propyl-
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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 |
---|---|---|---|---|---|
ΔfH°gas | -29.92 | kcal/mol | N/A | McCullough, Finke, et al., 1961 | Value computed using ΔfHliquid° value of -169.8±0.88 kj/mol from McCullough, Finke, et al., 1961 and ΔvapH° 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 |
---|---|---|---|---|---|
ΔfH°liquid | -40.59 ± 0.21 | kcal/mol | Ccr | McCullough, Finke, et al., 1961 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1145.86 ± 0.18 | kcal/mol | Ccr | McCullough, Finke, et al., 1961 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1145.74 ± 0.18 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 80.851 | cal/mol*K | N/A | McCullough, Finke, et al., 1961 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
56.859 | 300. | Tutubalina, Gabdrakhmanov, et al., 1982 | T = 273 to 373 K. Cp = 221.21 + 3.060x10-2T + 8.343x10-5T2.; DH |
53.891 | 298.15 | McCullough, Finke, et al., 1961 | T = 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, Chris Muzny 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 |
---|---|---|---|---|---|
Tboil | 415. ± 2. | K | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 170.430 | K | N/A | McCullough, Finke, et al., 1961, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 170.44 | K | N/A | McCullough, Finke, et al., 1961, 2 | Uncertainty assigned by TRC = 0.03 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.4 ± 0.9 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
10.3 | 328. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 313. to 411. K.; AC |
9.70 | 368. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 353. to 427. K. See also White, Barnard--Smith, et al., 1952.; AC |
8.75 | 416. | N/A | Majer and Svoboda, 1985 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.9020 | 170.44 | McCullough, Finke, et al., 1961 | DH |
2.899 | 170.4 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
17.03 | 170.44 | McCullough, Finke, et al., 1961 | DH |
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
By formula: C6H14S+ + C6H14S = (C6H14S+ • C6H14S)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.4 | kcal/mol | DT | James and Illies, 1996 | gas phase; ΔrH(0K) = 29.4 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 40.2 | cal/mol*K | DT | James and Illies, 1996 | gas phase; ΔrH(0K) = 29.4 kcal/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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
0.33 | 4200. | M | N/A |
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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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 |
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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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. |
---|---|
NIST MS number | 20438 |
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.
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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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.
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]
Kharlamova, et al., 1973
Kharlamova, E.N., et al.,
J. Structural Chem. S.S.S.R., 1973, 70. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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