2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane
- Formula: C6H12BNO3
- Molecular weight: 156.975
- IUPAC Standard InChI: InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2
- IUPAC Standard InChIKey: NKPKVNRBHXOADG-UHFFFAOYSA-N
- CAS Registry Number: 283-56-7
- 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: Boratran; Boratrane; Boric acid, tris(2-aminoethyl) ester; Boron, ((2,2',2''-nitrilotris(ethanolato))(3-))-; Ethanol, 2,2',2''-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1); Ethanol, 2,2',2''-nitrilotris-, cyclic ester with boric acid (H3BO3) (1:1); Triethanolamine borate; Atracor T; Ethanol, 2,2',2''-nitrilotri-, cyclic borate; NSC 5220
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Phase change 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.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Ttriple | 499.4 | K | N/A | Weinstein, Leffler, et al., 1984 | Crystal phase 1 phase; Uncertainty assigned by TRC = 1.5 K; TRC |
| Ttriple | 511.86 | K | N/A | Clever, Wong, et al., 1964 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 26.7 ± 0.2 | 418. | C | Vorob'eva, Miroshnichenko, et al., 1984 | AC |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.10 | 499.4 | DSC | Weinstein, Leffler, et al., 1984, 2 | AC |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 1.141 | 466.54 | crystaline, II | crystaline, I | Clever, Wong, et al., 1964, 2 | DH |
| 5.7600 | 511.86 | crystaline, I | liquid | Clever, Wong, et al., 1964, 2 | DH |
Entropy of phase transition
| ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 2.46 | 466.54 | crystaline, II | crystaline, I | Clever, Wong, et al., 1964, 2 | DH |
| 11.26 | 511.86 | crystaline, I | liquid | Clever, Wong, et al., 1964, 2 | DH |
Gas phase ion energetics data
Go To: Top, Phase change 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.8 | PE | Cradock, Ebsworth, et al., 1975 | Vertical value |
References
Go To: Top, Phase change 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.
Weinstein, Leffler, et al., 1984
Weinstein, D.I.; Leffler, A.J.; Currie, J.A.,
Phase Transitions in Bicyclic Compounds,
Mol. Cryst. Liq. Cryst., 1984, 104, 95. [all data]
Clever, Wong, et al., 1964
Clever, H.L.; Wong, W.-K.; Wulff, C.A.; Westrum, E.F.,
Heat capacities of globular molecules. III. Transition and fusion of triethanolamine borate,
J. Phys. Chem., 1964, 68, 1967. [all data]
Vorob'eva, Miroshnichenko, et al., 1984
Vorob'eva, V.P.; Miroshnichenko, E.A.; Solomennikova, I.I.; Zelchan, G.I.; Lukevits; Lebedev, Yu.A.,
Thermochemical investigation of trioxaazaboratricycloalkanes,
Russ Chem Bull, 1984, 33, 7, 1372-1376, https://doi.org/10.1007/BF00956509
. [all data]
Weinstein, Leffler, et al., 1984, 2
Weinstein, D.I.; Leffler, A.J.; Currie, J.A.,
Phase Transitions In Bicyclic Compounds,
Molecular Crystals and Liquid Crystals, 1984, 104, 1-2, 95-109, https://doi.org/10.1080/00268948408070401
. [all data]
Clever, Wong, et al., 1964, 2
Clever, H.L.; Wong, W.-K.; Wulff, C.A.; Westrum, E.F., Jr.,
Heat capacities and thermodynamic properties of globular molecules. III. Transition and fusion of triethanolamine borate,
J. Phys. Chem., 1964, 68, 1967-1969. [all data]
Cradock, Ebsworth, et al., 1975
Cradock, S.; Ebsworth, E.A.V.; Muiry, I.B.,
Photoelectron spectra and bonding of (N-B) -2,8,9-trioxa-5-aza-1-bora-bicyclo[3.3.3]undecane (boratran) and some 2,8,9-trioxa-5-aza-1-sila- bicyclo[3.3.3]undecanes (silatrans),
J. Chem. Soc. Dalton Trans., 1975, 25. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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