Borane, triethyl-
- Formula: C6H15B
- Molecular weight: 97.994
- IUPAC Standard InChIKey: LALRXNPLTWZJIJ-UHFFFAOYSA-N
- CAS Registry Number: 97-94-9
- 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: Triethylborane; Triethylboron; (C2H5)3B; Triethylborine; Borethyl
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Phase change data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
DH - Eugene S. Domalski and Elizabeth D. Hearing
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 321.81 | K | N/A | Kostryukov, Samorukov, et al., 1977 | DH |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 180.21 | K | N/A | Kostryukov, Samorukov, et al., 1977, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 180.3 | K | N/A | Furukawa, 1955 | Uncertainty assigned by TRC = 0.2 K; TRC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
0.8769 | 300. | Furukawa, 1955, 2 | P = 56.27 mmHg; DH |
8.03 | 293. | House, 1983 | AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.2 | 300. | Furukawa, 1955, 2 | P; DH |
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 |
---|---|---|---|---|---|
273. to 351.0 | 2.90837 | 753.261 | -112.631 | Stock and Zeidler, 1921 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.7538 | 180.21 | Kostryukov, Samorukov, et al., 1977 | DH |
2.832 | 180.3 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
15.28 | 180.21 | Kostryukov, Samorukov, et al., 1977 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.8329 | 180.3 | crystaline, I | liquid | Furukawa, 1955, 2 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
15.7 | 180.3 | crystaline, I | liquid | Furukawa, 1955, 2 | DH |
Reaction thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics 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 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
By formula: F- + C6H15B = (F- • C6H15B)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.00 | kcal/mol | IMRB | Murphy and Beauchamp, 1977 | gas phase; iPr3B>Et3B>MeSiF3; B |
ΔrH° | 51.0 ± 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,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 43.5 ± 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,M |
By formula: Cl- + C6H15B = (Cl- • C6H15B)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 23.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
ΔrH° | 23.8 | kcal/mol | ICR | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(t-C4H9OH), Entropy change calculated or estimated; M |
ΔrS° | 22.0 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17.2 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
ΔrG° | 17.2 | kcal/mol | ICR | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
By formula: CN- + C6H15B = (CN- • C6H15B)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.90 ± 0.80 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | PHPMS | Larson, Szulejko, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27.60 ± 0.20 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B |
By formula: H- + C6H15B = (H- • C6H15B)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 69.4 ± 2.5 | kcal/mol | Endo | Workman and Squires, 1988 | gas phase; From Endo threshold for hydride transfer to CO2; B |
Gas phase ion energetics data
Go To: Top, Phase change data, Reaction thermochemistry 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.6 | PE | Holliday, Reade, et al., 1971 | LLK |
9.7 ± 0.1 | EI | Lappert, Pedley, et al., 1966 | RDSH |
9.0 ± 0.2 | EI | Law and Margrave, 1956 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
B+ | 30.1 ± 0.5 | ? | EI | Law and Margrave, 1956 | RDSH |
C4H10B+ | 9.6 ± 0.2 | C2H5 | EI | Law and Margrave, 1956 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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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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 | CCC 0014 |
NIST MS number | 943 |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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.
Kostryukov, Samorukov, et al., 1977
Kostryukov, V.N.; Samorukov, O.P.; Samorukova, N.Kh.; Krasavin, A.M.; Petrunin, A.B.,
Heat capacity of triethylboron at low temperature,
Vses. Konf. Kalorim. [Russhir. Tezisy Dokl.] 7th, 1977, 2, 387-390. [all data]
Kostryukov, Samorukov, et al., 1977, 2
Kostryukov, V.N.; Samorukov, O.P.; Samorukova, N.K.; Krasavin, A.M.; Petrunin, A.B.,
Heat capacity of triethylboron at low temperature
in Vses. Konf. Kalorim. [Rasshir. Tezisy Dokl.], 7th, Vol. 2, 387, 1977. [all data]
Furukawa, 1955
Furukawa, G.T.,
Heat capacity, heatsof fusion and vaporization, and vapor pressure of triethylborane, (C2H5)3B, Natl. Bur. Stand., 1955. [all data]
Furukawa, 1955, 2
Furukawa, G.T.,
Heat capacity, heats of fusion and vaporization, and vapor pressure of triethylborane, (C2H5)3B,
NBS Report, 1955, No. 3712, 1-16. [all data]
House, 1983
House, J.E.,
Cohesion energies and solubility parameters for triethylboron and diethylzinc,
Thermochimica Acta, 1983, 71, 1-2, 215-218, https://doi.org/10.1016/0040-6031(83)80370-0
. [all data]
Stock and Zeidler, 1921
Stock, A.; Zeidler, F.,
Zur Kenntnis des Bormethyls und Borathyls,
Ber. Dtsch. Chem. Ges., 1921, 54, 3, 531-541, https://doi.org/10.1002/cber.19210540321
. [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]
Murphy and Beauchamp, 1977
Murphy, M.K.; Beauchamp, J.L.,
Fluorine and Alkyl Substituent Effects on Gas-Phase Lewis Acidities of Boranes by ICR Spectroscopy,
Inorg. Chem., 1977, 16, 2437. [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]
Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P.,
Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions,
J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014
. [all data]
Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B.,
Gas phase negative ion chemistry of alkylchloroformates,
Can. J. Chem., 1984, 62, 675. [all data]
French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-,
Can. J. Chem., 1982, 60, 1907. [all data]
Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B.,
Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements.,
J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004
. [all data]
Workman and Squires, 1988
Workman, D.B.; Squires, R.R.,
Hydride Binding Energies of Boranes,
Inorg. Chem., 1988, 27, 11, 1846, https://doi.org/10.1021/ic00284a003
. [all data]
Holliday, Reade, et al., 1971
Holliday, A.K.; Reade, W.; Johnstone, R.A.W.; Neville, A.F.,
Photo-electron spectrum of trivinylboron,
Chem. Commun., 1971, 51. [all data]
Lappert, Pedley, et al., 1966
Lappert, M.F.; Pedley, J.B.; Riley, P.N.K.; Tweedale, A.,
Ionisation potentials and electronic spectra of halogeno- and amino-boranes, and a study of some redistribution reactions,
Chem. Commun., 1966, 788. [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]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapS Entropy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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