C7H7NO2 - The NIST WebBook

C7H7NO2

• Formula: C7H7NO2
• Molecular weight: 137.1360
• CAS Registry Number: 83249-02-9
• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
• Options:
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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: John E. Bartmess

View reactions leading to C7H7NO2+ (ion structure unspecified)

De-protonation reactions

C7H6NO2- + = C7H7NO2

By formula: C7H6NO2- + H+ = C7H7NO2

Quantity	Value	Units	Method	Reference	Comment
ΔrH°	333.2 ± 2.1	kcal/mol	G+TS	Adcock, Baran, et al., 2005	gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account
Quantity	Value	Units	Method	Reference	Comment
ΔrG°	326.1 ± 2.0	kcal/mol	CIDC	Adcock, Baran, et al., 2005	gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account

References

Go To: Top, 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.

Adcock, Baran, et al., 2005 Adcock, W.; Baran, Y.; Filippi, A.; Speranza, M.; Trout, N.A., Polar substituent effects in the bicyclo[1.1.1]pentane ring system: Acidities of 3-substituted bicyclo[1.1.1]pentane-1-carboxylic acids, J. Org. Chem., 2005, 70, 3, 1029-1034, https://doi.org/10.1021/jo040236b . [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

• Symbols used in this document:

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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