Boron trifluoride
- Formula: BF3
- Molecular weight: 67.806
- IUPAC Standard InChIKey: WTEOIRVLGSZEPR-UHFFFAOYSA-N
- CAS Registry Number: 7637-07-2
- 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: Borane, trifluoro-; Boron fluoride (BF3); Boron fluoride; Trifluoroborane; Trifluoroboron; BF3; Fluorure de bore; UN 1008; Anca 1040
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Gas phase thermochemistry data
Go To: Top, Phase change 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.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -271.5 ± 0.2 | kcal/mol | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
ΔfH°gas | -271.420 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1969 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 60.808 ± 0.048 | cal/mol*K | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
S°gas,1 bar | 60.791 | cal/mol*K | Review | Chase, 1998 | Data 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 (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1000. | 1000. to 6000. |
---|---|---|
A | 5.087551 | 19.41610 |
B | 31.14259 | 0.262029 |
C | -26.28870 | -0.054214 |
D | 8.195120 | 0.003820 |
E | -0.017540 | -1.521660 |
F | -274.1640 | -281.2541 |
G | 58.66099 | 78.40220 |
H | -271.4199 | -271.4199 |
Reference | Chase, 1998 | Chase, 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 (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
118.5 to 172.5 | 4.67644 | 663.463 | -30.795 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change 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 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 ± 0.3 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
2.65003 | SI | Page and Goode, 1969 | The Magnetron method, lacking mass analysis, is not considered reliable.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
16.0 ± 1.0 | EI | Farber and Srivastava, 1984 | LBLHLM |
15.94 | PE | Kimura, Katsumata, et al., 1981 | LLK |
15.5 | PE | Asbrink, Svensson, et al., 1981 | LLK |
15.96 ± 0.01 | TE | Batten, Taylor, et al., 1978 | LLK |
15.25 | PE | Berger, Kroner, et al., 1976 | LLK |
15.71 ± 0.10 | EI | Murphy and Enrione, 1971 | LLK |
15.57 ± 0.02 | PE | Bassett and Lloyd, 1971 | LLK |
15.55 ± 0.04 | PI | Dibeler and Liston, 1968 | RDSH |
15.96 | PE | Dehmer, Parr, et al., 1984 | Vertical value; LBLHLM |
16.0 | PE | Asbrink, Svensson, et al., 1981 | Vertical value; LLK |
15.95 | PE | King, Krishnamurthy, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
B+ | 31.3 ± 0.4 | ? | EI | Hildenbrand, Theard, et al., 1963 | RDSH |
B+ | 31. ± 1. | ? | EI | Marriott and Craggs, 1957 | RDSH |
B+ | 30. ± 5. | ? | EI | Law and Margrave, 1956 | RDSH |
BF+ | 24.0 ± 1.0 | 2F | EI | Farber and Srivastava, 1984 | LBLHLM |
BF+ | 25.2 ± 0.2 | 2F | EI | Marriott and Craggs, 1957 | RDSH |
BF2+ | 16.0 ± 1.0 | F | EI | Farber, Srivastava, et al., 1982 | LBLHLM |
BF2+ | 15.92 | F | PI | Batten, Taylor, et al., 1978 | LLK |
BF2+ | ~16. | ? | EI | Uy, Srivastava, et al., 1971 | LLK |
BF2+ | 15.81 ± 0.04 | F | PI | Dibeler and Liston, 1968 | RDSH |
F+ | 30.0 ± 1.0 | BF+F | EI | Farber and Srivastava, 1984 | LBLHLM |
F+ | 32. ± 2. | ? | EI | Marriott and Craggs, 1957 | RDSH |
Ion clustering 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: CH3O- + BF3 = (CH3O- • BF3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >22.0 ± 2.0 | kcal/mol | IMRB | Blair, Isolani, et al., 1973 | gas phase; MeOH..MeO- + BF3 ->. Computations indicate dHaff ca. 80 kcal/mol; B |
By formula: Cl- + BF3 = (Cl- • BF3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 26.0 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 19.3 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
By formula: F- + BF3 = (F- • BF3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 82. ± 20. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 63.6 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas 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 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, 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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Additional Data
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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. |
---|---|
Origin | LRL 0010 |
NIST MS number | 232 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, 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]
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]
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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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