Dinitrogen tetroxide

Formula: N₂O₄
Molecular weight: 92.0110
IUPAC Standard InChI: InChI=1S/N2O4/c3-1(4)2(5)6
IUPAC Standard InChIKey: WFPZPJSADLPSON-UHFFFAOYSA-N
CAS Registry Number: 10544-72-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: dinitrogen tetraoxide
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Condensed phase thermochemistry data

Go To: Top, Henry's Law data, Vibrational and/or electronic energy levels, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-19.56	kJ/mol	Review	Chase, 1998	Data last reviewed in September, 1964
Quantity	Value	Units	Method	Reference	Comment
S°_{liquid,1 bar}	209.20	J/mol*K	Review	Chase, 1998	Data last reviewed in September, 1964
Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_solid	-35.05	kJ/mol	Review	Chase, 1998	Data last reviewed in September, 1964
Quantity	Value	Units	Method	Reference	Comment
S°_solid	150.38	J/mol*K	Review	Chase, 1998	Data last reviewed in September, 1964

Liquid Phase Heat Capacity (Shomate Equation)

C_p° = 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
C_p = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.

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Temperature (K)	298. to 500.
A	89.16313
B	178.9141
C	0.929459
D	0.000000
E	-0.007107
F	-54.13217
G	263.6757
H	-19.56401
Reference	Chase, 1998
Comment	Data last reviewed in September, 1964

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference
1.6		C	N/A
1.4		L	N/A

Vibrational and/or electronic energy levels

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, References, Notes

Data compiled by: Marilyn E. Jacox

State: ?

Energy (cm^-1)		Med.	References


T_x = 52600	T	gas	Bass, Ledford, et al., 1976

State: ?

Energy (cm^-1)		Med.	References


T_x = 37700	T	gas	Bass, Ledford, et al., 1976

State: ?

Energy (cm^-1)	Med.	References


T_x = 29400	gas	Bass, Ledford, et al., 1976

State: X

Vib. sym.	No.	cm^-1		Med.	Method	References


a_g	1	1383 ± 3		Ne	Ra	Bolduan and Jodl, 1982
	1	1383		Ar	Ra	Tevault and Andrews, 1974
	1	1387 ± 3		Xe	Ra	Bolduan and Jodl, 1982
	2	807 ± 3		Ne	Ra	Bolduan and Jodl, 1982
	2	813		Ar	Ra	Tevault and Andrews, 1974
	2	815 ± 3		Xe	Ra	Bolduan and Jodl, 1982
	3	265 ± 3		Ne	Ra	Bolduan and Jodl, 1982
	3	262		Ar	Ra	Tevault and Andrews, 1974
	3	257 ± 3		Xe	Ra	Bolduan and Jodl, 1982
a_u	4	82	T	gas	IR	Bibart and Ewing, 1974 Koput, Seibert, et al., 1993
b_1g	5	1718 ± 3		Xe	Ra	Bolduan and Jodl, 1982
	6	480	T	gas	IR	Bibart and Ewing, 1974 Koput, Seibert, et al., 1993
	6	498 ± 3		Ne	Ra	Bolduan and Jodl, 1982
	6	485 ± 3		Xe	Ra	Bolduan and Jodl, 1982
b_1u	7	425		gas	IR	Bibart and Ewing, 1974
b_2g	8	657 ± 3		Xe	Ra	Bolduan and Jodl, 1982
b_2u	9	1756.76		gas	IR DL	Bibart and Ewing, 1974 Melen, Carleer, et al., 1992 Luckhaus and Quack, 1993 Domenech, Andrews, et al., 1994 Hepp, Georges, et al., 2000
	9	1756.8	vs	Ne	IR	Beckers, Zeng, et al., 2010
	9	1749.2	s	Ar	IR	Louis and Crawford, 1965 Bandow, Akimoto, et al., 1984
	9	1761		N₂	IR	Varetti and Pimentel, 1971
	9	1750		O₂	IR	Louis and Crawford, 1965
	9	1735	s	Ar	IR	Fateley, Bent, et al., 1959 Louis and Crawford, 1965
	9	1737		N₂	IR	Varetti and Pimentel, 1971
	9	1735		O₂	IR	Louis and Crawford, 1965
	10	265	T	gas	IR	Luckhaus and Quack, 1992
b_3u	11	1261.08		gas	IR DL	Fateley, Bent, et al., 1959 Bibart and Ewing, 1974 Luckhaus and Quack, 1992 Luckhaus and Quack, 1993 Domenech, Andrews, et al., 1994 Hepp, Georges, et al., 2000
	11	1260.5	vs	Ne	IR	Beckers, Zeng, et al., 2010
	11	1257.0	s	Ar	IR	Fateley, Bent, et al., 1959 Louis and Crawford, 1965 Bandow, Akimoto, et al., 1984
	11	1261		N₂	IR	Varetti and Pimentel, 1971
	11	1261		O₂	IR	Louis and Crawford, 1965
	12	755.37		gas	IR	Bibart and Ewing, 1974 Luckhaus and Quack, 1993
	12	747.85		gas	IR	Bibart and Ewing, 1974 Luckhaus and Quack, 1993 Hepp, Georges, et al., 2000
	12	749.7	vs	Ne	IR	Beckers, Zeng, et al., 2010
	12	755	s	Ar	IR	Louis and Crawford, 1965
	12	745.8		Ar	IR	Louis and Crawford, 1965
	12	751		N₂	IR	Varetti and Pimentel, 1971
	12	746		O₂	IR	Louis and Crawford, 1965
	12	755		O₂	IR	Louis and Crawford, 1965

Additional references: Jacox, 1994, page 350; Jacox, 1998, page 321; Jacox, 2003, page 330; Smith and Hedberg, 1956

Notes

Strong

Very strong

Tentative assignment or approximate value

Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, Notes

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Bass, Ledford, et al., 1976
Bass, A.M.; Ledford, A.E., Jr.; Laufer, A.H., Extinction coefficients of NO2 and N2O4, J. Res. Natl. Bur. Std., 1976, 80A, 2, 143, https://doi.org/10.6028/jres.080A.017 . [all data]

Bolduan and Jodl, 1982
Bolduan, F.; Jodl, H.J., Raman spectroscopy on matrix-isolated No+, No-3 and N2O4 in Ne, Chem. Phys. Lett., 1982, 85, 3, 283, https://doi.org/10.1016/0009-2614(82)80294-7 . [all data]

Tevault and Andrews, 1974
Tevault, D.E.; Andrews, L., Spectrochim. Acta, 1974, 30A, 969. [all data]

Bibart and Ewing, 1974
Bibart, C.H.; Ewing, G.E., Vibrational spectrum, torsional potential, and bonding of gaseous N2O4, J. Chem. Phys., 1974, 61, 4, 1284, https://doi.org/10.1063/1.1682051 . [all data]

Koput, Seibert, et al., 1993
Koput, J.; Seibert, J.W.G.; Winnewisser, B.P., The torsional potential energy function of N2O4, Chem. Phys. Lett., 1993, 204, 1-2, 183, https://doi.org/10.1016/0009-2614(93)85625-X . [all data]

Melen, Carleer, et al., 1992
Melen, F.; Carleer, M.; Herman, M., Fourier transform jet spectrum of the ν9 band of N2O4, Chem. Phys. Lett., 1992, 199, 1-2, 124, https://doi.org/10.1016/0009-2614(92)80058-J . [all data]

Luckhaus and Quack, 1993
Luckhaus, D.; Quack, M., High resolution FTIR spectra of "NOX" (NO2, N2O4) in supersonic jet expansions and their rovibrational analysis, J. Mol. Struct., 1993, 293, 213, https://doi.org/10.1016/0022-2860(93)80052-W . [all data]

Domenech, Andrews, et al., 1994
Domenech, J.L.; Andrews, A.M.; Belov, S.P.; Fraser, G.T.; Lafferty, W.J., Infrared diode-laser spectra of the ν9 and ν11 N--O stretching bands of N2O4, J. Chem. Phys., 1994, 100, 10, 6993, https://doi.org/10.1063/1.466900 . [all data]

Hepp, Georges, et al., 2000
Hepp, M.; Georges, R.; Herman, M.; Flaud, J.-M.; Lafferty, W.J., Striking anharmonic resonances in N2O4: supersonic jet fourier transform spectra at 13.3, 7.9, 5.7 and 3.2μm, J. Mol. Struct., 2000, 517/518, 171, https://doi.org/10.1016/S0022-2860(99)00248-3 . [all data]

Beckers, Zeng, et al., 2010
Beckers, H.; Zeng, X.; Willner, H., Intermediates Involved in the Oxidation of Nitrogen Monoxide: Photochemistry of the, Chem. Eur. J., 2010, 16, 5, 1506, https://doi.org/10.1002/chem.200902406 . [all data]

Louis and Crawford, 1965
Louis, R.V.St.; Crawford, B., Jr., Infrared Spectrum of Matrix-Isolated NO2, J. Chem. Phys., 1965, 42, 3, 857, https://doi.org/10.1063/1.1696071 . [all data]

Bandow, Akimoto, et al., 1984
Bandow, H.; Akimoto, H.; Akiyama, S.; Tezuka, T., Photolysis of asym-N2O4 (ONONO2) isolated in an argon matrix at 11 K, Chem. Phys. Lett., 1984, 111, 4-5, 496, https://doi.org/10.1016/0009-2614(84)85547-5 . [all data]

Varetti and Pimentel, 1971
Varetti, E.L.; Pimentel, G.C., Isomeric Forms of Dinitrogen Trioxide in a Nitrogen Matrix, J. Chem. Phys., 1971, 55, 8, 3813, https://doi.org/10.1063/1.1676666 . [all data]

Fateley, Bent, et al., 1959
Fateley, W.G.; Bent, H.A.; Crawford, B., Jr., Infrared Spectra of the Frozen Oxides of Nitrogen, J. Chem. Phys., 1959, 31, 1, 204, https://doi.org/10.1063/1.1730296 . [all data]

Luckhaus and Quack, 1992
Luckhaus, D.; Quack, M., High-resolution FTIR spectra of NO2 and N2O4 in supersonic jet expansions and their rovibrational analysis, Chem. Phys. Lett., 1992, 199, 3-4, 293, https://doi.org/10.1016/0009-2614(92)80121-Q . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Smith and Hedberg, 1956
Smith, D.W.; Hedberg, K., Molecular Structure of Gaseous Dinitrogen Tetroxide, J. Chem. Phys., 1956, 25, 6, 1282, https://doi.org/10.1063/1.1743200 . [all data]

Notes

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Symbols used in this document:

S°_{liquid,1 bar}	Entropy of liquid at standard conditions (1 bar)
S°_solid	Entropy of solid at standard conditions
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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