National Institute of Standards and Technology

NIST Chemistry WebBook, SRD 69

Benzene, 1-fluoro-4-nitro- anion

Formula: C₆H₄FNO₂^-
Molecular weight: 141.1004
CAS Registry Number: 34467-53-3
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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.

Data compiled by: John E. Bartmess

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-55.8 ± 2.5	kcal/mol	R-EA	Chowdhury, Heinis, et al., 1986	ΔGea(423 K) = -25.0 kcal/mol; ΔSea (estimated) = -2.0 eu.

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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C₆H₄FNO₂^- + = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₄H₈O = (C₆H₄FNO₂^- • C₄H₈O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.9 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
2.9	308.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + CH₄O = (C₆H₄FNO₂^- • CH₄O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.0 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.0	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₂H₆OS = (C₆H₄FNO₂^- • C₂H₆OS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.2 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
8.2	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₃H₇NO = (C₆H₄FNO₂^- • C₃H₇NO)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	5.9 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
5.9	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + = (C₆H₄FNO₂^- • )

By formula: C₆H₄FNO₂^- + C₂H₃N = (C₆H₄FNO₂^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.3 ± 1.6	kcal/mol	IMRE	Chowdhury, Grimsrud, et al., 1987	gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
6.3	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄FNO₂^- + = C₆H₄F₅NO₂Si^-

By formula: C₆H₄FNO₂^- + F₄Si = C₆H₄F₅NO₂Si^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.0 ± 2.0	kcal/mol	TDAs	Williamson, Knighton, et al., 2001	gas phase; at 150 C; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	13.90 ± 0.60	kcal/mol	TDAs	Williamson, Knighton, et al., 2001	gas phase; at 150 C; B

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A^- + B = A + B^-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P., Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Chowdhury, 1987
Chowdhury, S. Grimsrud, Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Williamson, Knighton, et al., 2001
Williamson, D.H.; Knighton, W.B.; Grimsrud, E.P., Lewis acid-base interactions of SiF4 with molecular anions formed by electron capture reactions, Int. J. Mass Spectrom., 2001, 206, 1-2, 53-61, https://doi.org/10.1016/S1387-3806(00)00388-2 . [all data]

Notes

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Symbols used in this document:

T Temperature

Δ_fH°_gas Enthalpy of formation of gas at standard conditions

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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