- Formula: CHF3S
- Molecular weight: 102.079
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: MFLLMKMFWIUACU-UHFFFAOYSA-N
- CAS Registry Number: 1493-15-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Perfluoromethanethiol; Trifluoromethanethiol; Trifluoromethylmercaptan
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing
|S°liquid||204.60||J/mol*K||N/A||Dininny and Pace, 1960|
Constant pressure heat capacity of liquid
|Cp,liquid (J/mol*K)||Temperature (K)||Reference||Comment|
|113.09||235.||Dininny and Pace, 1960||T = 12 to 227 K.|
Phase change data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes
Data compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Enthalpy of vaporization
|vapH (kJ/mol)||Temperature (K)||Method||Reference||Comment|
|21.8||183.||N/A||Dykyj, Svoboda, et al., 1999||Based on data from 167. - 236. K.; AC|
|21.0||221.||A||Stephenson and Malanowski, 1987||Based on data from 167. - 236. K. See also Dykyj, Svoboda, et al., 1999.; AC|
Enthalpy of fusion
|fusH (kJ/mol)||Temperature (K)||Reference||Comment|
|4.925||116.04||Dininny and Pace, 1960||DH|
|4.93||116.||Domalski and Hearing, 1996||AC|
Entropy of fusion
|fusS (J/mol*K)||Temperature (K)||Reference||Comment|
|42.43||116.04||Dininny and Pace, 1960||DH|
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compiled by: John E. Bartmess
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.
CF3S- + =
By formula: CF3S- + H+ = CHF3S
|rH°||1400. ± 9.6||kJ/mol||G+TS||Koppel, Pihl, et al., 1994||gas phase; Possibly dissociative protonation -> CF2S + HF + A-. See CF3O-. G2: 321.0, Burk, Koppel, et al., 2000|
|rG°||1370. ± 8.4||kJ/mol||IMRE||Koppel, Pihl, et al., 1994||gas phase; Possibly dissociative protonation -> CF2S + HF + A-. See CF3O-. G2: 321.0, Burk, Koppel, et al., 2000|
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, References, Notes
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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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||1235|
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes
Dininny and Pace, 1960
Dininny, R.E.; Pace, E.L., Thermodynamic properties of trifluoromethanethiol from 12°K to its boiling point. Entropy from molecular and spectroscopic data, J. Chem. Phys., 1960, 32, 805-809. [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]
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]
Koppel, Pihl, et al., 1994
Koppel, I.A.; Pihl, V.; Koppel, I.A.; Anvia, F.; Taft, R.W., Thermodynamic acidity of (CF3)3CH and 1H-undecafluorobicyclo[2.2.1]heptane: The concept of anionic (fluorine) hyperconjugation, J. Am. Chem. Soc., 1994, 116, 19, 8654, https://doi.org/10.1021/ja00098a027 . [all data]
Burk, Koppel, et al., 2000
Burk, P.; Koppel, I.A.; Rummel, A.; Trummal, A., Can O-H acid be more acidic than its S-H analog? A G2 study of fluoromethanols and fluoromethanethiols, J. Phys. Chem. A, 2000, 104, 7, 1602-1607, https://doi.org/10.1021/jp993487a . [all data]
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions fusH Enthalpy of fusion fusS Entropy of fusion rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions vapH Enthalpy of vaporization
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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