1-Heptanethiol
- Formula: C7H16S
- Molecular weight: 132.267
- IUPAC Standard InChIKey: VPIAKHNXCOTPAY-UHFFFAOYSA-N
- CAS Registry Number: 1639-09-4
- 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: n-Heptylmercaptan; Heptyl mercaptan; Heptyl thiol; Normal-heptyl mercaptan; USAF EK-2122; 1-Heptylthiol; heptane-1-thiol
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), References, Notes
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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 450.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 450.05 | K | N/A | Morris, Lanum, et al., 1960 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tboil | 445. | K | N/A | Mann and Purdie, 1935 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 229.8 | K | N/A | Teets, 1934 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 229.8 | K | N/A | Ellis and Reid, 1932 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 229.92 | K | N/A | Finke, McCullough, et al., 1970 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 229.93 | K | N/A | McCullough and Waddington, 1957 | Uncertainty assigned by TRC = 0.08 K; IPTS-48; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 12.2 | kcal/mol | N/A | Good and DePrater, 1966 | DRB |
ΔvapH° | 12.1 ± 0.05 | kcal/mol | N/A | Good and DePrater, 1966 | See also Osborn and Douslin, 1966.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
447.7 | 1.01 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.8 | 288. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 273. to 345. K.; AC |
10.8 | 388. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 373. to 472. K. See also Douslin and Osborn, 2002 and Osborn and Douslin, 1966.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
374.78 to 471.70 | 4.07168 | 1525.311 | -75.454 | Osborn and Douslin, 1966 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.0669 | 229.92 | Finke, McCullough, et al., 1970, 2 | DH |
6.07 | 229.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
26.386 | 229.92 | Finke, McCullough, et al., 1970, 2 | DH |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR 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
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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 | 3022 |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Morris, Lanum, et al., 1960
Morris, J.C.; Lanum, W.J.; Helm, R.V.; Haines, W.E.; Cook, G.L.; Ball, J.S.,
Purification and Properties of Ten Organic Sulfur Compounds,
J. Chem. Eng. Data, 1960, 5, 112-6. [all data]
Mann and Purdie, 1935
Mann, F.G.; Purdie, D.,
The Constitution of Complex Metallic Salts III. The Parachors of Palladium and Mercury in Simple and Complex Compounds,
J. Chem. Soc., 1935, 1935, 1549. [all data]
Teets, 1934
Teets, D.E.,
The Relation of the Melting Point to the Number of Carbon Atoms in a Series of Normal Mercaptans,
J. Am. Chem. Soc., 1934, 56, 1143. [all data]
Ellis and Reid, 1932
Ellis, L.M.; Reid, E.E.,
The Preparation and Properties of A Double Series of Aliphatic Mercaptans,
J. Am. Chem. Soc., 1932, 54, 1674. [all data]
Finke, McCullough, et al., 1970
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Guthrie, G.B.; Douslin, D.R.,
Chemical thermodynamic properties for 1-alkanethiols,
J. Chem. Thermodyn., 1970, 2, 27. [all data]
McCullough and Waddington, 1957
McCullough, J.P.; Waddington, G.,
Melting-point purity determinations: limitations as evidenced by calorimetric studies in the melting region,
Anal. Chim. Acta, 1957, 17, 80. [all data]
Good and DePrater, 1966
Good, W.D.; DePrater, B.L.,
The enthalpies of combustion and formation of the 1-alkanethiols. The methylene increment to the enthalpy of formation,
J. Phys. Chem., 1966, 70, 3606-3609. [all data]
Osborn and Douslin, 1966
Osborn, A.G.; Douslin, D.R.,
Vapor Pressure Relations of 36 Sulfur Compounds Present in Petroleum.,
J. Chem. Eng. Data, 1966, 11, 4, 502-509, https://doi.org/10.1021/je60031a014
. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [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]
Douslin and Osborn, 2002
Douslin, D.R.; Osborn, A.,
Pressure measurements in the 0.01-30 torr range with an inclined-piston gauge,
J. Sci. Instrum., 2002, 42, 6, 369-373, https://doi.org/10.1088/0950-7671/42/6/301
. [all data]
Finke, McCullough, et al., 1970, 2
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Gutherie, G.B.; Douslin, D.R.,
Chemical thermodynamic properties for 1-alkanethiols,
J. Chem. Thermodyn., 1970, 2, 27-41. [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]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.