CH3C(O)OO

Formula: C₂H₃O₃
Molecular weight: 75.0434
IUPAC Standard InChI: InChI=1S/C2H3O3/c1-2(3)5-4/h1H3
IUPAC Standard InChIKey: ZBQKPDHUDKSCRS-UHFFFAOYSA-N
CAS Registry Number: 36709-10-1
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: CH3COO2
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Vibrational and/or electronic energy levels

State: ?

Energy (cm^-1)	Med.	References


T_x = 48300	gas	Basco and Parmar, 1985
		Moortgat, Veyret, et al., 1989
		Roehl, Bauer, et al., 1996

State: ?

Energy (cm^-1)	Med.	References


T_x = 40800	gas	Addison, Burrows, et al., 1980
		Basco and Parmar, 1985
		Moortgat, Veyret, et al., 1989
		Roehl, Bauer, et al., 1996

State: ?

Energy (cm^-1)	Med.	λ_min (nm)	λ_max (nm)	References


T_d	Ar	300	400	Bruckmann and Willner, 1983

State: A

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 5582.5 ± 0.5	gas	A-X	1348	1798	Hunziker and Wendt, 1976
					Zalyubovsky, Glover, et al., 2003
					Hu, Fu, et al., 2006

Approximate type of mode	cm^-1	Med.	Method	References


OO stretch	932 ± 5	gas	AB	Hunziker and Wendt, 1976
	530	gas	AB	Hunziker and Wendt, 1976

State: X

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


a'	3	C=O stretch	1851	vs	gas	IR	Chen and Lee, 2010
	3	C=O stretch	1850		Ne	IR	von Ahsen, Willner, et al., 2004
	3	C=O stretch	1843	s	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	4	CH₃ a-deform.	1427		Ne	IR	von Ahsen, Willner, et al., 2004
	4	CH₃ a-deform.	1420	w	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	5	CH₃ s-deform.	1372 ± 2		gas	IR	Chen and Lee, 2010
	5	CH₃ s-deform.	1372		Ne	IR	von Ahsen, Willner, et al., 2004
	5	CH₃ s-deform.	1367	m	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	6	Mixed	1169 ± 6		gas	IR	Chen and Lee, 2010
	6	Mixed	1160	w	Ne	IR	von Ahsen, Willner, et al., 2004
	6	Mixed	1152	m	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	7	Mixed	1102 ± 3		gas	IR	Chen and Lee, 2010
	7	Mixed	1106		Ne	IR	von Ahsen, Willner, et al., 2004
	7	Mixed	1099	m	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	8	Mixed	977		Ne	IR	von Ahsen, Willner, et al., 2004
	8	Mixed	972	m	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	9	Mixed	743		Ne	IR	von Ahsen, Willner, et al., 2004
	9	Mixed	736	m	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	10	Mixed	549		Ne	IR	von Ahsen, Willner, et al., 2004
	10	Mixed	545	w	Ar	IR	von Ahsen, Willner, et al., 2004
	11	Mixed	500	w	Ar	IR	von Ahsen, Willner, et al., 2004
	12	Mixed	348	T	Ne	IR	von Ahsen, Willner, et al., 2004
	12	Mixed	347	T	Ar	IR	von Ahsen, Willner, et al., 2004
a	14	CH₃ a-deform.	1432		Ne	IR	von Ahsen, Willner, et al., 2004
	14	CH₃ a-deform.	1425	w	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004
	15	Mixed	1033		Ne	IR	von Ahsen, Willner, et al., 2004
	15	Mixed	1029	w	Ar	IR	Bruckmann and Willner, 1983 von Ahsen, Willner, et al., 2004

Additional references: Jacox, 1994, page 380; Jacox, 1998, page 339

Notes

Weak

Medium

Strong

Very strong

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

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

Photodissociation threshold

References

Go To: Top, Vibrational and/or electronic energy levels, Notes

Basco and Parmar, 1985
Basco, N.; Parmar, S.S., Spectra and reactions of acetyl and acetylperoxy radicals, Int. J. Chem. Kinet., 1985, 17, 8, 891, https://doi.org/10.1002/kin.550170809 . [all data]

Moortgat, Veyret, et al., 1989
Moortgat, G.; Veyret, B.; Lesclaux, R., Absorption spectrum and kinetics of reactions of the acetylperoxy radical, J. Phys. Chem., 1989, 93, 6, 2362, https://doi.org/10.1021/j100343a032 . [all data]

Roehl, Bauer, et al., 1996
Roehl, C.M.; Bauer, D.; Moortgat, G.K., Absorption Spectrum and Kinetics of the Acetylperoxy Radical, J. Phys. Chem., 1996, 100, 10, 4038, https://doi.org/10.1021/jp9526298 . [all data]

Addison, Burrows, et al., 1980
Addison, M.C.; Burrows, J.P.; Cox, R.A.; Patrick, R., Absorption spectrum and kinetics of the acetylperoxy radical, Chem. Phys. Lett., 1980, 73, 2, 283, https://doi.org/10.1016/0009-2614(80)80373-3 . [all data]

Bruckmann and Willner, 1983
Bruckmann, P.W.; Willner, H., Infrared spectroscopic study of peroxyacetyl nitrate (PAN) and its decomposition products, Environ. Sci. Technol., 1983, 17, 6, 352, https://doi.org/10.1021/es00112a009 . [all data]

Hunziker and Wendt, 1976
Hunziker, H.E.; Wendt, H.R., Electronic absorption spectra of organic peroxyl radicals in the near infrared, J. Chem. Phys., 1976, 64, 8, 3488, https://doi.org/10.1063/1.432606 . [all data]

Zalyubovsky, Glover, et al., 2003
Zalyubovsky, S.J.; Glover, B.G.; Miller, T.A., Cavity Ringdown Spectroscopy of the Ã - X Electronic Transition of the CH, J. Phys. Chem. A, 2003, 107, 39, 7704, https://doi.org/10.1021/jp0305279 . [all data]

Hu, Fu, et al., 2006
Hu, Y.J.; Fu, H.B.; Bernstein, E.R., Generation and Detection of the Peroxyacetyl Radical in the Pyrolysis of Peroxyacetyl Nitrate in a Supersonic Expansion, J. Phys. Chem. A, 2006, 110, 8, 2629, https://doi.org/10.1021/jp058196i . [all data]

Chen and Lee, 2010
Chen, S.-Y.; Lee, Y.-P., Transient infrared absorption of t-CH[sub 3]C(O)OO, c-CH[sub 3]C(O)OO, and α-lactone recorded in gaseous reactions of CH[sub 3]CO and O[sub 2], J. Chem. Phys., 2010, 132, 11, 114303, https://doi.org/10.1063/1.3352315 . [all data]

von Ahsen, Willner, et al., 2004
von Ahsen, S.; Willner, H.; Francisco, J.S., Thermal decomposition of peroxy acetyl nitrate CH[sub 3]C(O)OONO[sub 2], J. Chem. Phys., 2004, 121, 5, 2048, https://doi.org/10.1063/1.1767813 . [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]

Notes

Go To: Top, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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