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 Copy

  
• IUPAC Standard InChIKey: NKPKVNRBHXOADG-UHFFFAOYSA-N Copy
• 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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• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
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Condensed 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.

Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of solid

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:
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

Enthalpy of sublimation

Enthalpy of fusion

Enthalpy of phase transition

Entropy of phase transition

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 compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

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

References

Go To: Top, Condensed phase thermochemistry data, Phase change 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.

Castle, Stoesser, et al., 1964
Castle, P.; Stoesser, R.; Westrum, E.F., Jr., Triethanolamine borate. The heat capacity and thermodynamic functions from 5 to 350 K, J. Phys. Chem., 1964, 68, 49-51. [all data]

Clever, Wong, et al., 1964
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]

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, 2
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]

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

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• Symbols used in this document:
  

  Cp,solid	Constant pressure heat capacity of solid
  S°solid,1 bar	Entropy of solid at standard conditions (1 bar)
  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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