s-Triazaborane
- Formula: B3H6N3
- Molecular weight: 80.501
- IUPAC Standard InChI: InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H
- IUPAC Standard InChIKey: BGECDVWSWDRFSP-UHFFFAOYSA-N
- CAS Registry Number: 6569-51-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Borazine; s-Triazatriborine, hexahydro-; Borazole; Borazyne, cyclic trimer; Hexahydro-s-triazaborine; Triborinetriamine; 1,3,5,2,4,6-Triazatriborine, hexahydro-; B3H6N3
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Gas phase thermochemistry data
Go To: Top, 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -121.90 | kcal/mol | Review | Chase, 1998 | Data last reviewed in January, 1900 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 69.001 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in January, 1900 |
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 | -0.520483 | 58.17569 |
| B | 105.9950 | 4.849771 |
| C | -73.39011 | -0.926807 |
| D | 19.81830 | 0.061498 |
| E | -0.172300 | -11.19740 |
| F | -126.4260 | -164.7260 |
| G | 38.88631 | 104.9340 |
| H | -121.9000 | -121.9000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in January, 1900 | Data last reviewed in January, 1900 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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:
HL - Edward P. Hunter and Sharon G. Lias
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 191.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 184.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.88 | PE | Brundle, Robin, et al., 1972 | LLK |
| 10.14 ± 0.01 | PE | Lloyd and Lynaugh, 1971 | LLK |
| 9.88 ± 0.02 | PE | Lloyd and Lynaugh, 1970 | RDSH |
| 10.01 ± 0.01 | PE | Frost, Herring, et al., 1970 | RDSH |
| 9.77 | EI | Kuznesof, Stafford, et al., 1967 | RDSH |
| 10.09 | PE | Bock and Fuss, 1971 | Vertical value; LLK |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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]
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]
Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.,
Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules,
J. Am. Chem. Soc., 1972, 94, 1466. [all data]
Lloyd and Lynaugh, 1971
Lloyd, D.R.; Lynaugh, N.,
Photoelectron spectra of the symmetric trimethylborazines,
Chem. Commun., 1971, 3, 125. [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]
Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A.,
The ionization potentials of borazine by photoelectron spectrometry and INDO theory,
Chem. Phys. Lett., 1970, 5, 291. [all data]
Kuznesof, Stafford, et al., 1967
Kuznesof, P.M.; Stafford, F.E.; Shriver, D.F.,
Electron impact ionization potentials of methyl-substituted borazines,
J. Phys. Chem., 1967, 71, 1939. [all data]
Bock and Fuss, 1971
Bock, H.; Fuss, W.,
Arguments concerning the orbital sequence in borazin,
Angew. Chem. Int. Ed. Engl., 1971, 10, 182. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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