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(Trifluoromethyl)acetylene


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
AC - William E. Acree, Jr., James S. Chickos

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
225.0.940Farchan Laboratories, 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
21.5198.AStephenson and Malanowski, 1987Based on data from 138. - 213. K.; AC

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: John E. Bartmess

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Individual Reactions

C3F3- + Hydrogen cation = (Trifluoromethyl)acetylene

By formula: C3F3- + H+ = C3HF3

Quantity Value Units Method Reference Comment
Deltar1486. ± 8.8kJ/molG+TSTaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1454. ± 8.4kJ/molIMRETaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale

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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
11.96 ± 0.02PEBieri, Heilbronner, et al., 1979LLK
11.83PECullen, Frost, et al., 1972LLK

De-protonation reactions

C3F3- + Hydrogen cation = (Trifluoromethyl)acetylene

By formula: C3F3- + H+ = C3HF3

Quantity Value Units Method Reference Comment
Deltar1486. ± 8.8kJ/molG+TSTaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1454. ± 8.4kJ/molIMRETaft and Topsom, 1987gas phase; value altered from reference due to change in acidity scale; B

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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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.
NIST MS number 814

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Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C3nu     Symmetry Number sigma = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH str 3327  B 3327.3 S gas 3316 p liq.
a1 2 C«equiv»C str 2165  C 2165.4 S gas 2156 p liq. FR(«nu»4+«nu»6+«nu»10)
a1 3 CF3 s-str 1253  B 1253.2 VS gas 1250 liq.
a1 4 C-C str 812  B 811.9 W gas 810 p liq.
a1 5 CF3 s-deform 536  B 536.1 M gas 537 p liq.
e 6 CF3 d-str 1179  B 1179.2 VS gas 1155 dp liq.
e 7 CH bend 686  B 685.5 S gas 696 dp liq.
e 8 CF3 d-deform 612  B 611.9 M gas 606 dp liq.
e 9 CF3 rock 453  B 453.0 M gas 445 dp liq.
e 10 CCC bend 171  B 171 M gas 170 dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
pPolarized
dpDepolarized
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [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]

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Bieri, Heilbronner, et al., 1979
Bieri, G.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E.; Maier, J.P.; Thommen, F.; von Niessen, W., Electronic states of substituted haloacetylene and cyanoacetylene radical cations, Chem. Phys., 1979, 36, 1. [all data]

Cullen, Frost, et al., 1972
Cullen, W.R.; Frost, D.C.; Leeder, W.R., The ultraviolet and photoelectron spectra of some unsaturated fluorocarbon derivatives, J. Fluorine Chem., 1972, 1, 227. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]


Notes

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