Diborane
- Formula: B2H6
- Molecular weight: 27.670
- IUPAC Standard InChIKey: GCXMMZWJUYHRTG-UHFFFAOYSA-N
- CAS Registry Number: 19287-45-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Diborane(6); Boron hydride (B2H6); Diboron hexahydride; Boroethane; Boron hydride; UN 1911; B2H6
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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 |
---|---|---|---|---|---|
ΔfH°gas | 9.799 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1964 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 55.729 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1964 |
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 1200. | 1200. to 6000. |
---|---|---|
A | -2.968851 | 38.62990 |
B | 63.96061 | 2.684821 |
C | -36.39130 | -0.520599 |
D | 7.925142 | 0.034902 |
E | 0.071819 | -8.787661 |
F | 8.388829 | -21.36920 |
G | 35.01709 | 76.60189 |
H | 9.799960 | 9.799960 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in December, 1964 | Data last reviewed in December, 1964 |
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:
AC - William E. Acree, Jr., James S. Chickos
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
3.66 | 164. | N/A | Ditter, Perrine, et al., 1961 | Based on data from 118. to 179. K.; AC |
3.39 | 180. | C | Paridon, MacWood, et al., 1959 | AC |
3.01 | 210. | C | Paridon, MacWood, et al., 1959 | AC |
2.51 | 240. | C | Paridon, MacWood, et al., 1959 | AC |
1.7 | 270. | C | Paridon, MacWood, et al., 1959 | AC |
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 |
---|---|---|---|---|---|
118.3 to 180.8 | 3.77585 | 598.39 | -22.175 | Ditter, Perrine, et al., 1961, 2 | Coefficents 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 by: John E. Bartmess
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: H- + H6B2 = (H- • H6B2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.00 | kcal/mol | Ther | Workman and Squires, 1988 | gas phase; Calculated from data on BH3..BH4- |
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:
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 11.38 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 147. | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 140.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
≤11.37 ± 0.05 | PI | Ruscic, Mayhew, et al., 1988 | LL |
11.4 | PE | Asbrink, Svensson, et al., 1981 | LLK |
11.41 ± 0.02 | PE | Lloyd and Lynaugh, 1970 | RDSH |
11.38 ± 0.01 | PE | Brundle, Robin, et al., 1970 | RDSH |
20.2 ± 0.1 | PE | Brundle, Robin, et al., 1970 | RDSH |
11.37 ± 0.01 | PE | Rose, Frey, et al., ibid. | RDSH |
11.9 | PE | Asbrink, Svensson, et al., 1981 | Vertical value; LLK |
Appearance energy determinations
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 by: John E. Bartmess
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: H- + H6B2 = (H- • H6B2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.00 | kcal/mol | Ther | Workman and Squires, 1988 | gas phase; Calculated from data on BH3..BH4- |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- GAS AT 50 mmHg PRESSURE; $$ PURITY 98+%; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (2.54 mg/ml IN 2,3-DIMETHYLBUTANE); $$ 95+% PURITY; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
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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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 | API 0333 |
NIST MS number | 20 |
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), NIST Free Links, 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]
Ditter, Perrine, et al., 1961
Ditter, J.F.; Perrine, J.C.; Shapiro, Isadore,
Vapor Pressure of Deuterodiborane.,
J. Chem. Eng. Data, 1961, 6, 2, 271-271, https://doi.org/10.1021/je60010a026
. [all data]
Paridon, MacWood, et al., 1959
Paridon, Leo J.; MacWood, George E.; Hu, Jih-Heng,
The Heat of Vaporization of Diborane,
J. Phys. Chem., 1959, 63, 12, 1998-1999, https://doi.org/10.1021/j150582a004
. [all data]
Ditter, Perrine, et al., 1961, 2
Ditter, J.F.; Perrine, J.C.; Shapiro, I.,
Vapor Pressure of Deuterodiborane,
J. Chem. Eng. Data, 1961, 6, 2, 271, https://doi.org/10.1021/je60010a026
. [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]
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]
Ruscic, Mayhew, et al., 1988
Ruscic, B.; Mayhew, C.A.; Berkowitz, J.,
Photoionization studies of (BH3)n(n=1,2),
J. Chem. Phys., 1988, 88, 5580. [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]
Lloyd and Lynaugh, 1970
Lloyd, D.R.; Lynaugh, N.,
Photoelectron studies of boron compounds. I. Diborane, borazine and B-trifluoroborazine,
Phil. Trans. Roy. Soc. (London), 1970, A268, 97. [all data]
Brundle, Robin, et al., 1970
Brundle, C.R.; Robin, M.B.; Basch, H.; Pinsky, M.; Bond, A.,
Experimental and theoretical comparison of the electronic structures of ethylene and diborane,
J. Am. Chem. Soc., 1970, 92, 3863. [all data]
Rose, Frey, et al., ibid.
Rose, T.; Frey, R.; Brehm, B.,
The electronic states of the diborane ion determined by photoelectron spectroscopy,
Chem. Commun. 1969,,1518; Erratum,, ibid., 1970, ,460. [all data]
Wilson and McGee, 1967
Wilson, J.H.; McGee, H.A., Jr.,
Mass-spectrometric studies of the synthesis, energetics, and cryogenic stability of the lower boron hydrides,
J. Chem. Phys., 1967, 46, 1444. [all data]
Koski, Kaufman, et al., 1958
Koski, W.S.; Kaufman, J.J.; Pachucki, C.F.; Shipko, F.J.,
A mass spectrometric appearance potential study of isotopically labeled diboranes,
J. Am. Chem. Soc., 1958, 80, 3202. [all data]
Margrave, 1957
Margrave, J.L.,
A mass spectrometric appearance potential study of diborane,
J. Phys. Chem., 1957, 61, 38. [all data]
Fehlner and Koski, 1964
Fehlner, T.P.; Koski, W.S.,
The fragmentation of some boron hydrides by electron impact,
J. Am. Chem. Soc., 1964, 86, 581. [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), NIST Free Links, References
- Symbols used in this document:
AE Appearance energy 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 ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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