Carbonic difluoride


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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-638.90kJ/molReviewChase, 1998Data last reviewed in December, 1969
Δfgas-640.6 ± 5.9kJ/molEqkAmphlett, Dacey, et al., 1971Heat of Decomposition third law at 1200 K; ALS
Δfgas-639.9 ± 1.0kJ/molCcrWartenberg, 1949Corrected for CODATA value of ΔfH; ALS
Quantity Value Units Method Reference Comment
gas,1 bar258.88J/mol*KReviewChase, 1998Data last reviewed in December, 1969

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1000.1000. to 6000.
A 17.3844480.20644
B 134.48051.675530
C -112.4914-0.344860
D 35.158320.024211
E -0.103569-7.210580
F -649.4823-681.6113
G 243.9339328.8193
H -638.8968-638.8968
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

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

Quantity Value Units Method Reference Comment
Tboil190.KN/APCR Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
20.0174.AStephenson and Malanowski, 1987Based on data from 159. to 189. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
163.60 to 189.173.996572.866-45.011Pace and Reno, 1968Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Reference Comment
23.2145.Stephenson and Malanowski, 1987Based on data from 130. to 159. K. See also Pace, 1968.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
6.7161.9Pace, 1968AC

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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
35. MN/A
20. CN/A

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CF2O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)13.04 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)666.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity637.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Δf(+) ion649.kJ/molN/AN/A 
Quantity Value Units Method Reference Comment
ΔfH(+) ion,0K653.kJ/molN/AN/A 

Ionization energy determinations

IE (eV) Method Reference Comment
13.035 ± 0.030PIBuckley, Johnson, et al., 1995LL
13.04PEThomas and Thompson, 1972LLK
13.02PEBrundle, Robin, et al., 1972LLK
13.2 ± 0.1EIWorkman and Duncan, 1970RDSH
14.6 ± 0.1EIThynne and MacNeil, 1970RDSH
13.6PEJohnson, Powis, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+36. ± 1.2F+O?EIThynne and MacNeil, 1970RDSH
CF+27.0 ± 0.3?EIThynne and MacNeil, 1970RDSH
CFO+14.736 ± 0.012FPIBuckley, Johnson, et al., 1995LL
CFO+14.9 ± 0.2FPIJohnson, Powis, et al., 1979LLK
COF+16.0 ± 0.1FEIThynne and MacNeil, 1970RDSH
CF2+25.6 ± 0.3OEIThynne and MacNeil, 1970RDSH
F+38. ± 1.?EIThynne and MacNeil, 1970RDSH
O+35. ± 1.?EIThynne and MacNeil, 1970RDSH

De-protonation reactions

CF3O- + Hydrogen cation = Carbonic difluoride

By formula: CF3O- + H+ = CF2O

Quantity Value Units Method Reference Comment
Δr1380. ± 8.4kJ/molG+TSHuey, Dunlea, et al., 1996gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996; B
Δr1454. ± 7.9kJ/molG+TSTaft, Koppel, et al., 1990gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.; B
Δr<1431. ± 7.5kJ/molD-EAHuey, Dunlea, et al., 1996gas phase; EA > NO3; B
Δr1405.1kJ/molAcidLarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B
Quantity Value Units Method Reference Comment
Δr1351. ± 6.7kJ/molIMRBHuey, Dunlea, et al., 1996gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996; B
Δr1425. ± 6.3kJ/molIMRBTaft, Koppel, et al., 1990gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.; B
Δr1377. ± 5.0kJ/molH-TSLarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

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.

Gas Phase Spectrum

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IR 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 SOCIETY
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. 10639
Date 1966/05/19
Name(s) carbonyl difluoride
State GAS (200 mmHg DILUTED TO A TOTAL PRESSURE OF 600 mmHg WITH N2)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters BLAZED AT 3.5, 12.0, 20.0 MICRON, CHANGED AT 5.0, 7.5, 14.9 MICRON
Path length 5 CM CELL
ABOUT 3% SiF4 (FEATURES AROUND 1030 CM-1)
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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.
Origin GOODYEAR ATOMIC CORPORATION, PORTSMOUTH, OHIO
NIST MS number 34212

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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:   C     Symmetry Number σ = 2


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

a1 1 CO str 1928  C 1928 VS gas 1944 VW liq.
a1 2 CCl2 s-str 965  B 965 VS gas 965 VS liq.
a1 3 CCl2 deform 584  C 584 M gas 571 W liq.
b1 4 CCl2 a-str 1249  B 1249 VS gas 1238 VW liq.
b1 5 CO deform 626  C 626 M gas 620 M liq.
b2 6 Op-deform 774  B 774 M gas 771 VW liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
MMedium
WWeak
VWVery weak
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Amphlett, Dacey, et al., 1971
Amphlett, J.C.; Dacey, J.R.; Pritchard, G.O., An investigation of the reaction 2COF2 = CO2 + CF4 and the heat of formation of carbonyl fluoride, J. Phys. Chem., 1971, 75, 3024-3026. [all data]

Wartenberg, 1949
Wartenberg, H.V., Die bildungswarme einiger fluorid, Z. Anorg. Chem., 1949, 258, 354-360. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

Pace and Reno, 1968
Pace, E.L.; Reno, M.A., Thermodynamic Properties of Carbonyl Fluoride from 12 K to its Boiling Point. The Entropy from Molecular and Spectroscopic Data, J. Chem. Phys., 1968, 48, 3, 1231-1235, https://doi.org/10.1063/1.1668786 . [all data]

Pace, 1968
Pace, E.L., Thermodynamic Properties of Carbonyl Fluoride from 12°K to Its Boiling Point. The Entropy from Molecular and Spectroscopic Data, J. Chem. Phys., 1968, 48, 3, 1231, https://doi.org/10.1063/1.1668786 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Buckley, Johnson, et al., 1995
Buckley, T.J.; Johnson, R.D.; Huie, R.E.; Zhang, Z.; Kuo, S.C.; Klemm, R.B., Ionization energies, appearance energies, and thermochemistry of CF2O and FCO, J. Phys. Chem., 1995, 99, 4879. [all data]

Thomas and Thompson, 1972
Thomas, R.K.; Thompson, H., Photoelectron spectra of carbonyl halides and related compounds, Proc. R. Soc. London A:, 1972, 327, 13. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Workman and Duncan, 1970
Workman, G.L.; Duncan, A.B.F., Electronic spectrum of carbonyl fluoride, J. Chem. Phys., 1970, 52, 3204. [all data]

Thynne and MacNeil, 1970
Thynne, J.C.J.; MacNeil, K.A.G., Ionisation and dissociation of carbonyl fluoride and trifluoromethyl hypofluorite by electron impact, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 95. [all data]

Johnson, Powis, et al., 1979
Johnson, K.M.; Powis, I.; Danby, C.J., The fragmentation of COCl2+ and COF2+ ions studied by the photoelectron-photoion coincidence technique, Int. J. Mass Spectrom. Ion Phys., 1979, 32, 1. [all data]

Huey, Dunlea, et al., 1996
Huey, L.G.; Dunlea, E.J.; Howard, C.J., Gas-Phase Acidity of CF3OH, J. Phys. Chem., 1996, 100, 16, 6504, https://doi.org/10.1021/jp953058m . [all data]

Segovia and Ventura, 1997
Segovia, M.; Ventura, O.N., Density functional and G2 study of the strength of the OH bond in CF3OH, Chem. Phys. Lett., 1997, 277, 5-6, 490-496, https://doi.org/10.1016/S0009-2614(97)00860-9 . [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]

Chyall and Squires, 1996
Chyall, L.J.; Squires, R.R., The Proton Affinity and Absolute Heat of Formation of Trifluoromethanpl, J. Phys. Chem., 1996, 100, 16435. [all data]

Taft, Koppel, et al., 1990
Taft, R.W.; Koppel, I.J.; Topsom, R.D.; Anvia, F., Acidities of OH Compounds, including Alcohols, Phenols, Carboxylic Acids, and Mineral Acids, J. Am. Chem. Soc., 1990, 112, 6, 2047, https://doi.org/10.1021/ja00162a001 . [all data]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [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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