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Boron trifluoride

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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.

Quantity Value Units Method Reference Comment
Deltafgas-1136.0 ± 0.8kJ/molReviewCox, Wagman, et al., 1984CODATA Review value
Deltafgas-1135.62kJ/molReviewChase, 1998Data last reviewed in June, 1969
Quantity Value Units Method Reference Comment
gas,1 bar254.42 ± 0.20J/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
gas,1 bar254.35J/mol*KReviewChase, 1998Data last reviewed in June, 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. - 1000.1000. - 6000.
A 21.2863181.23696
B 130.30061.096330
C -109.9919-0.226830
D 34.288380.015981
E -0.073386-6.366625
F -1147.102-1176.767
G 245.4376328.0348
H -1135.621-1135.621
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1969 Data last reviewed in June, 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.

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
118.5 - 172.54.68215663.463-30.795Stull, 1947Coefficents calculated by NIST from author's data.

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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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.

Individual Reactions

Fluorine anion + Boron trifluoride = (Fluorine anion bullet Boron trifluoride)

By formula: F- + BF3 = (F- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar340. ± 60.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar266. ± 8.4kJ/molIMRELarson and McMahon, 1985gas 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

Chlorine anion + Boron trifluoride = (Chlorine anion bullet Boron trifluoride)

By formula: Cl- + BF3 = (Cl- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar109. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar80.8 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

CH3O- + Boron trifluoride = (CH3O- bullet Boron trifluoride)

By formula: CH3O- + BF3 = (CH3O- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar>92.0 ± 8.4kJ/molIMRBBlair, Isolani, et al., 1973gas phase; MeOH..MeO- + BF3 ->. Computations indicate dHaff ca. 80 kcal/mol; B

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:
L - Sharon G. Lias

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

View reactions leading to BF3+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)15.7 ± 0.3eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
2.65003SIPage and Goode, 1969The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
16.0 ± 1.0EIFarber and Srivastava, 1984LBLHLM
15.94PEKimura, Katsumata, et al., 1981LLK
15.5PEAsbrink, Svensson, et al., 1981LLK
15.96 ± 0.01TEBatten, Taylor, et al., 1978LLK
15.25PEBerger, Kroner, et al., 1976LLK
15.71 ± 0.10EIMurphy and Enrione, 1971LLK
15.57 ± 0.02PEBassett and Lloyd, 1971LLK
15.55 ± 0.04PIDibeler and Liston, 1968RDSH
15.96PEDehmer, Parr, et al., 1984Vertical value; LBLHLM
16.0PEAsbrink, Svensson, et al., 1981Vertical value; LLK
15.95PEKing, Krishnamurthy, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
B+31.3 ± 0.4?EIHildenbrand, Theard, et al., 1963RDSH
B+31. ± 1.?EIMarriott and Craggs, 1957RDSH
B+30. ± 5.?EILaw and Margrave, 1956RDSH
BF+24.0 ± 1.02FEIFarber and Srivastava, 1984LBLHLM
BF+25.2 ± 0.22FEIMarriott and Craggs, 1957RDSH
BF2+16.0 ± 1.0FEIFarber, Srivastava, et al., 1982LBLHLM
BF2+15.92FPIBatten, Taylor, et al., 1978LLK
BF2+~16.?EIUy, Srivastava, et al., 1971LLK
BF2+15.81 ± 0.04FPIDibeler and Liston, 1968RDSH
F+30.0 ± 1.0BF+FEIFarber and Srivastava, 1984LBLHLM
F+32. ± 2.?EIMarriott and Craggs, 1957RDSH

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CH3O- + Boron trifluoride = (CH3O- bullet Boron trifluoride)

By formula: CH3O- + BF3 = (CH3O- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar>92.0 ± 8.4kJ/molIMRBBlair, Isolani, et al., 1973gas phase; MeOH..MeO- + BF3 ->. Computations indicate dHaff ca. 80 kcal/mol; B

Chlorine anion + Boron trifluoride = (Chlorine anion bullet Boron trifluoride)

By formula: Cl- + BF3 = (Cl- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar109. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar80.8 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

Fluorine anion + Boron trifluoride = (Fluorine anion bullet Boron trifluoride)

By formula: F- + BF3 = (F- bullet BF3)

Quantity Value Units Method Reference Comment
Deltar340. ± 60.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar266. ± 8.4kJ/molIMRELarson and McMahon, 1985gas 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

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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 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 SOC.
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. 08752
Date 1964
Name(s) trifluoroborane
State GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON
Path length 5 CM
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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

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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 LRL 0010
NIST MS number 232

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.


References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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.

Cox, Wagman, et al., 1984
Cox, J.D.; Wagman, D.D.; Medvedev, V.A., CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]

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

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [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]

Blair, Isolani, et al., 1973
Blair, L.K.; Isolani, P.C.; Riveros, J.M., Formation, reactivity, and relative stability of clustered alkoxide ions by ICR spectroscopy, J. Am. Chem. Soc., 1973, 95, 1057. [all data]

Page and Goode, 1969
Page, F.M.; Goode, G.C., Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]

Farber and Srivastava, 1984
Farber, M.; Srivastava, R.D., Electron and thermal dissociation of BF3(g), J. Chem. Phys., 1984, 81, 241. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Asbrink, Svensson, et al., 1981
Asbrink, L.; Svensson, A.; Von Niessen, W.; Bieri, G., 30.4 nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1981, 24, 293. [all data]

Batten, Taylor, et al., 1978
Batten, C.F.; Taylor, J.A.; Tsai, B.P.; Meisels, G.G., Photoionization processes at threshold. II. Threshold photoelectron, photoionization, and coincidence ion-threshold photoelectron spectra of BF3, J. Chem. Phys., 1978, 69, 2547. [all data]

Berger, Kroner, et al., 1976
Berger, H.-O.; Kroner, J.; Noth, H., Die borhalogen-bindung in Methylhalogenboranen: Photoelektronenspektren und ab initio-Rechnungen, Chem. Ber., 1976, 109, 2266. [all data]

Murphy and Enrione, 1971
Murphy, C.B., Jr.; Enrione, R.E., Mass spectrometric determination of bond dissociation energies in BF3.OEt2, Chem. Commun., 1971, 1622. [all data]

Bassett and Lloyd, 1971
Bassett, P.J.; Lloyd, D.R., Photoelectron spectra of halides. Part II.High-resolution spectra of the boron trihalides, J. Chem. Soc., 1971, (A), 1551. [all data]

Dibeler and Liston, 1968
Dibeler, V.H.; Liston, S.K., Mass spectrometric study of photoionization. XII.Boron trifluoride and diboron tetrafluoride, Inorg. Chem., 1968, 7, 1742. [all data]

Dehmer, Parr, et al., 1984
Dehmer, J.L.; Parr, A.C.; Southworth, S.H.; Holland, D.M.P., Angle-resolved photoelectron study of the valence levels of BF3 in the range 17<hv<28 eV, Phys. Rev. A:, 1984, 30, 1783. [all data]

King, Krishnamurthy, et al., 1972
King, G.H.; Krishnamurthy, S.S.; Lappert, M.F.; Pedley, J.B., Bonding studies of compounds of boron and the Group 4 elements. Part 9. Photoelectron spectra and bonding studies of halogeno-, dimethylamino-, and methyl-boranes, BX3 and BX2Y, Faraday Discuss. Chem. Soc., 1972, 54, 70. [all data]

Hildenbrand, Theard, et al., 1963
Hildenbrand, D.L.; Theard, L.P.; Saul, A.M., Transpiration and mass spectrometric studies of equilibria involving BOF(g) and (BOF)3(g), J. Chem. Phys., 1963, 39, 1973. [all data]

Marriott and Craggs, 1957
Marriott, J.; Craggs, J.D., Ionization and dissociation by electron impact. II. Boron trifluoride and boron trichloride, J. Electron. Control, 1957, 3, 194. [all data]

Law and Margrave, 1956
Law, R.W.; Margrave, J.L., Mass spectrometer appearance potentials for positive ion fragments from BF3, B(CH3)3, B(C2H5)3, B(OCH3)3, and HB(OCH3)2, J. Chem. Phys., 1956, 25, 1086. [all data]

Farber, Srivastava, et al., 1982
Farber, M.; Srivastava, R.D.; Moyer, J.W., Mass spectrometric determination of the thermodynamics of potassium hydroxide and minor potassium-containing species required in magnetohydrodynamic power systems, J. Chem. Thermodyn., 1982, 14, 1103. [all data]

Uy, Srivastava, et al., 1971
Uy, O.M.; Srivastava, R.D.; Farber, M., Mass spectrometric determination of the heats of formation of gaseous BO2 BOF2, High Temp. Sci., 1971, 3, 462. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References