Dinitrogen pentoxide

Formula: N₂O₅
Molecular weight: 108.0104
IUPAC Standard InChI: InChI=1S/N2O5/c3-1(4)7-2(5)6
IUPAC Standard InChIKey: ZWWCURLKEXEFQT-UHFFFAOYSA-N
CAS Registry Number: 10102-03-1
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 pentaoxide
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Other data available:
- Reaction thermochemistry data
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- Gas Phase Kinetics Database
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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	2.701	kcal/mol	Review	Chase, 1998	Data last reviewed in December, 1964
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	82.827	cal/mol*K	Review	Chase, 1998	Data last reviewed in December, 1964

Gas 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 (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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Temperature (K)	298. to 800.	800. to 6000.
A	5.700651	35.72701
B	80.78141	0.037000
C	-84.47729	-0.009145
D	32.22770	0.000735
E	-0.010145	-1.934290
F	-1.941511	-13.64770
G	69.05361	117.3140
H	2.700051	2.700051
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in December, 1964	Data last reviewed in December, 1964

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

IE (eV)	Method	Reference	Comment
11.4	PE	Ames and Turner, 1976	LLK
12.3	PE	Ames and Turner, 1976	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
N⁺	36. ± 2.	?	EI	O'Connor, Jones, et al., 1996	LL
NO⁺	12.95	NO₂+O₂	PI	Jochims, Denzer, et al., 1992	LL
NO₂⁺	11.8	NO₃	PI	Jochims, Denzer, et al., 1992	LL
NO₂⁺	~13.	NO₂+O	PI	Jochims, Denzer, et al., 1992	LL

Vibrational and/or electronic energy levels

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

Data compiled by: Marilyn E. Jacox

State: A

Energy (cm^-1)		Med.	References


T_d = 23800	T	gas	Harwood, Jones, et al., 1993
			Harwood, Burkholder, et al., 1998

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a	1	NO₂ a-stretch	1720	vs	gas	IR	Fateley, Bent, et al., 1959 Hisatsune, Devlin, et al., 1962 Lovejoy, Chackerian, et al., 1980 Cantrell, Davidson, et al., 1988
	1	NO₂ a-stretch	1742.4	vs	Ar	IR	Bencivenni, Sanna, et al., 1996
	1	NO₂ a-stretch	1745		N₂	IR	Varetti and Pimentel, 1971
	1	NO₂ a-stretch	1752		CO₂	IR	Fateley, Bent, et al., 1959
	2	NO₂ s-stretch	1338	m	gas	IR	Hisatsune, Devlin, et al., 1962 Cantrell, Davidson, et al., 1988
	2	NO₂ s-stretch	1339.8	w m	Ar	IR	Bencivenni, Sanna, et al., 1996
	2	NO₂ s-stretch	1305		N₂	IR	Varetti and Pimentel, 1971
	2	NO₂ s-stretch	1300		O₂	IR	Smith and Guillory, 1977
	2	NO₂ s-stretch	1316		CO₂	IR	Fateley, Bent, et al., 1959
	3		860	m	gas	IR	Hisatsune, Devlin, et al., 1962 Cantrell, Davidson, et al., 1988
	3		863.1	w	Ar	IR	Bencivenni, Sanna, et al., 1996
b	9	NO₂ a-stretch	1720	vs	gas	IR	Fateley, Bent, et al., 1959 Hisatsune, Devlin, et al., 1962 Lovejoy, Chackerian, et al., 1980 Cantrell, Davidson, et al., 1988
	9	NO₂ a-stretch	1702.7		Ar	IR	Bandow, Akimoto, et al., 1984 Bencivenni, Sanna, et al., 1996
	9	NO₂ a-stretch	1704		N₂	IR	Varetti and Pimentel, 1971
	9	NO₂ a-stretch	1704		O₂	IR	Smith and Guillory, 1977
	9	NO₂ a-stretch	1700		CO₂	IR	Fateley, Bent, et al., 1959
	10	NO₂ s-stretch	1245.9	s	gas	IR DL	Fateley, Bent, et al., 1959 Hisatsune, Devlin, et al., 1962 Lovejoy, Chackerian, et al., 1980 Cantrell, Davidson, et al., 1988 Harwood, Jones, et al., 1993 Domenech, Fraser, et al., 1997
	10	NO₂ s-stretch	1243.0	m	Ar	IR	Bandow, Akimoto, et al., 1984 Bencivenni, Sanna, et al., 1996
	10	NO₂ s-stretch	1247		N₂	IR	Varetti and Pimentel, 1971
	10	NO₂ s-stretch	1241		O₂	IR	Smith and Guillory, 1977
	10	NO₂ s-stretch	1248		CO₂	IR	Fateley, Bent, et al., 1959
	11		743.4	s	gas	IR	Fateley, Bent, et al., 1959 Hisatsune, Devlin, et al., 1962 Lovejoy, Chackerian, et al., 1980 Cantrell, Davidson, et al., 1988 Harwood, Jones, et al., 1993
	11		737	s	Ar	IR	Bandow, Akimoto, et al., 1984 Bencivenni, Sanna, et al., 1996
	11		739		N₂	IR	Varetti and Pimentel, 1971
	11		736		O₂	IR	Smith and Guillory, 1977
	11		719		CO₂	IR	Fateley, Bent, et al., 1959
	12		614	m T	gas	IR	Hisatsune, Devlin, et al., 1962
	12		639.7	w	Ar	IR	Bencivenni, Sanna, et al., 1996
	13		557	s	gas	IR	Hisatsune, Devlin, et al., 1962 Lovejoy, Chackerian, et al., 1980
	13		569.4	m	Ar	IR	Bencivenni, Sanna, et al., 1996
	14		353	vs T	gas	IR	Hisatsune, Devlin, et al., 1962 De Lucia, Winnewisser, et al., 1989
	14		343.9	vs	Ar	IR	Bencivenni, Sanna, et al., 1996
	15		50	w b T	gas	IR	De Lucia, Winnewisser, et al., 1989

Additional references: Jacox, 1994, page 370; Jacox, 1998, page 331; Jacox, 2003, page 347; McClelland, Hedberg, et al., 1983; Colmont, 1992; Grabow, Andrews, et al., 1996

Notes

Weak

Medium

Strong

Very strong

Tentative assignment or approximate value

Photodissociation threshold

Broad

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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]

Ames and Turner, 1976
Ames, D.L.; Turner, D.W., Photoelectron spectroscopic studies of dinitrogen tetroxide and dinitrogen pentoxide, Proc. R. Soc. London A:, 1976, 348, 175. [all data]

O'Connor, Jones, et al., 1996
O'Connor, C.S.S.; Jones, N.C.; O'Neale, K.; Price, S.D., Electron-impact ionization of dinitrogen pentoxide, Int. J. Mass Spectrom. Ion Processes, 1996, 154, 203. [all data]

Jochims, Denzer, et al., 1992
Jochims, H.-W.; Denzer, W.; Baumgartel, H.; Losking, O.; Willner, H., Photochemical decay reactions of N₂O₅, HNO₃, ClNO₃ and BrNO₃ in the energy range 10-20 eV, Ber. Bunsen-Ges. Phys. Chem., 1992, 96, 573. [all data]

Harwood, Jones, et al., 1993
Harwood, M.H.; Jones, R.L.; Cox, R.A.; Lutman, E.; Rattigan, O.V., Temperature-dependent absorption cross-sections of N2O5, J. Photochem. Photobiol. A: Chem., 1993, 73, 3, 167, https://doi.org/10.1016/1010-6030(93)90001-2 . [all data]

Harwood, Burkholder, et al., 1998
Harwood, M.H.; Burkholder, J.B.; Ravishankara, A.R., Photodissociation of BrONO, J. Phys. Chem. A, 1998, 102, 8, 1309, https://doi.org/10.1021/jp9729829 . [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]

Hisatsune, Devlin, et al., 1962
Hisatsune, I.C.; Devlin, J.P.; Wada, Y., Spectrochim. Acta, 1962, 18, 1641. [all data]

Lovejoy, Chackerian, et al., 1980
Lovejoy, R.W.; Chackerian, C., Jr.; Boese, R.W., Integrated band intensities of gaseous N_2O_5, Appl. Opt., 1980, 19, 5, 744, https://doi.org/10.1364/AO.19.000744 . [all data]

Cantrell, Davidson, et al., 1988
Cantrell, C.A.; Davidson, J.A.; McDaniel, A.H.; Shetter, R.E.; Calvert, J.G., Infrared absorption cross sections for N2O5, Chem. Phys. Lett., 1988, 148, 4, 358, https://doi.org/10.1016/0009-2614(88)87288-9 . [all data]

Bencivenni, Sanna, et al., 1996
Bencivenni, L.; Sanna, N.; Schriver-Mazzuoli, L.; Schriver, A., Infrared spectrum and theoretical study of the dinitrogen pentoxide molecule (N2O5) in solid argon, J. Chem. Phys., 1996, 104, 20, 7836, https://doi.org/10.1063/1.471500 . [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]

Smith and Guillory, 1977
Smith, G.R.; Guillory, W.A., Spectroscopy of the thermal oxidation of NO in solid oxygen at cryogenic temperatures, J. Mol. Spectrosc., 1977, 68, 2, 223, https://doi.org/10.1016/0022-2852(77)90438-6 . [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]

Domenech, Fraser, et al., 1997
Domenech, J.L.; Fraser, G.T.; Hight Walker, A.R.; Lafferty, W.J.; Suenram, R.D., Infrared and Microwave Molecular-Beam Studies of N2O5, J. Mol. Spectrosc., 1997, 184, 1, 172, https://doi.org/10.1006/jmsp.1997.7323 . [all data]

De Lucia, Winnewisser, et al., 1989
De Lucia, F.C.; Winnewisser, B.P.; Winnewisser, M.; Pawelke, G., The far-infrared spectrum of N2O5 in the gas phase, J. Mol. Spectrosc., 1989, 136, 1, 151, https://doi.org/10.1016/0022-2852(89)90227-0 . [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]

McClelland, Hedberg, et al., 1983
McClelland, B.W.; Hedberg, L.; Hedberg, K.; Hagen, K., Molecular structure of dinitrogen pentoxide in the gas phase. Large amplitude motion in a system of coupled rotors, J. Am. Chem. Soc., 1983, 105, 12, 3789, https://doi.org/10.1021/ja00350a006 . [all data]

Colmont, 1992
Colmont, J.-M., Microwave spectrum of dinitrogen pentoxide, J. Mol. Spectrosc., 1992, 155, 1, 11, https://doi.org/10.1016/0022-2852(92)90544-X . [all data]

Grabow, Andrews, et al., 1996
Grabow, J.-U.; Andrews, A.M.; Fraser, G.T.; Irikura, K.K.; Suenram, R.D.; Lovas, F.J.; Lafferty, W.J.; Domenech, J.L., Microwave spectrum, large-amplitude motions, and ab initio calculations for N2O5, J. Chem. Phys., 1996, 105, 17, 7249, https://doi.org/10.1063/1.472586 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

Symbols used in this document:

AE Appearance energy

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions