Propane, 2-(methylthio)-
- Formula: C4H10S
- Molecular weight: 90.187
- IUPAC Standard InChIKey: ROSSIHMZZJOVOU-UHFFFAOYSA-N
- CAS Registry Number: 1551-21-9
- 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: Sulfide, isopropyl methyl; Isopropyl methyl sulfide; Methyl isopropyl sulfide; 3-Methyl-2-thiabutane; 2-(Methylthio)propane; Isopropyl methyl sulphide
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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 |
---|---|---|---|---|---|
ΔfH°gas | -89.66 ± 0.75 | kJ/mol | Ccr | Hubbard, 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 |
---|---|---|---|---|---|
ΔfH°liquid | -124.7 ± 0.75 | kJ/mol | Ccr | Hubbard, Good, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -123.9 ± 0.75 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -3480.8 ± 0.59 | kJ/mol | Ccr | Hubbard, Good, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -3480.1 ± 0.59 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 263.09 | J/mol*K | N/A | McCullough, Finke, et al., 1955 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
172.38 | 298.15 | McCullough, Finke, et al., 1955 | T = 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 |
---|---|---|---|---|---|
Tboil | 359. ± 7. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 171.64 | K | N/A | Haines, Helm, et al., 1956 | Uncertainty assigned by TRC = 0.06 K; TRC |
Tfus | 171.67 | K | N/A | Mcallan, Cullum, et al., 1951 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 171.65 | K | N/A | McCullough, Finke, et al., 1955, 2 | Uncertainty assigned by TRC = 0.06 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 549.5 | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 34.24 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 34.1 | kJ/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 35.0 | kJ/mol | N/A | Hubbard, Good, et al., 1958 | DRB |
ΔvapH° | 34.20 | kJ/mol | V | McCullough, Finke, et al., 1955, 3 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
30.71 | 357.9 | N/A | Majer and Svoboda, 1985 | |
33.8 | 313. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 298. to 368. K. See also White, Barnard--Smith, et al., 1952.; AC |
33.0 ± 0.1 | 318. | C | McCullough, Finke, et al., 1955 | AC |
32.0 ± 0.1 | 336. | C | McCullough, Finke, et al., 1955 | AC |
30.7 ± 0.1 | 358. | C | McCullough, Finke, et al., 1955 | AC |
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) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
318. to 358. | 49.41 | 0.2789 | 549.5 | Majer and Svoboda, 1985 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.355 | 171.65 | McCullough, Finke, et al., 1955 | DH |
9.36 | 171.7 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
54.50 | 171.65 | McCullough, Finke, et al., 1955 | DH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, UV/Visible spectrum, Gas Chromatography, 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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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 | 19565 |
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 | 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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Apiezon M | 130. | 675. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Apiezon M | 675. | N/A | Program: not specified |
Capillary | Apiezon M | 675. | Liu, Cao, et al., 2005 | Program: not specified |
Capillary | Polydimethyl siloxanes | 665. | Zenkevich, 1998 | Program: not specified |
Capillary | SE-52 | 676. | van Langenhove and Schamp, 1986 | Column length: 100. m; Column diameter: 0.50 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 650. | Waggott and Davies, 1984 | Hydrogen; 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, 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.
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]
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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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 Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature 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 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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