Thioacetone

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 by: John E. Bartmess

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

C3H5S- + Hydrogen cation = Thioacetone

By formula: C3H5S- + H+ = C3H6S

Quantity Value Units Method Reference Comment
ΔrH°1469. ± 14.kJ/molG+TSZhang and Grabowski, 1989gas phase; Between H2S, PhOH (Acid = Me2C=S)
Quantity Value Units Method Reference Comment
ΔrG°1439. ± 13.kJ/molIMRBZhang and Grabowski, 1989gas phase; Between H2S, PhOH (Acid = Me2C=S)

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   E
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 52329 gas E-X 189 191 Judge, Moule, et al., 1983
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 8 C3 deform. 259 ± 5 gas AB Paone, Moule, et al., 1984

State:   D
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 51520 gas D-X 192 194 Judge, Moule, et al., 1983
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 8 C3 deform. 310 ± 7 gas AB Paone, Moule, et al., 1984

State:   C
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 44256 gas C-X 212 228 Judge, Moule, et al., 1983
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 1 CH3 stretch 2785 gas AB Paone, Moule, et al., 1984
3 C=S stretch 1308 gas AB Paone, Moule, et al., 1984
5 CH3 deform. 1192 gas AB Paone, Moule, et al., 1984
6 C3 deform. 323 gas AB Judge, Moule, et al., 1983
Paone, Moule, et al., 1984
Torsion 117 gas AB Paone, Moule, et al., 1984

State:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 45500 ± 100 gas B-X 200 250 Judge, Moule, et al., 1983

State:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 18800 ± 100 gas A-X 410 510 Judge, Moule, et al., 1983
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 3 CS stretch 633 gas AB Paone, Moule, et al., 1984
a2 9 CH3 stretch 2960 T gas AB Paone, Moule, et al., 1984

State:   a
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 17327.8 gas a-X 510 587 Judge, Moule, et al., 1983
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a' 10 CS stretch 642.5 gas AB LF Judge, Moule, et al., 1983
Paone, Moule, et al., 1984
Moule, Smeyers, et al., 1991
11 C3 deform. 318.3 gas LF Moule, Smeyers, et al., 1991
12 S wag 195.0 gas LF Moule, Smeyers, et al., 1991
13 CH3 torsion 127.0 gas LF Moule, Smeyers, et al., 1991

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 8 C3 deform. 363 gas AB Judge, Moule, et al., 1983
Paone, Moule, et al., 1984
b1 17 S wag 153.2 gas LF Moule, Smeyers, et al., 1991

Additional references: Jacox, 1994, page 415; Kroto, Landsberg, et al., 1974; Bruno, Moule, et al., 1989

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

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.

Zhang and Grabowski, 1989
Zhang, L.; Grabowski, J.J., The Gas-Phase Basicity and H/D Exchange Characteristics of the Parent Thiocarbonyl Enolate Anions, J. Chem. Soc. Chem. Comm. 1819, 1989. [all data]

Judge, Moule, et al., 1983
Judge, R.H.; Moule, D.C.; Bruno, A.E.; Steer, R.P., Thioketone spectroscopy: An analysis of the lower electronic transitions in thioacetone and thioacetaldehyde, Chem. Phys. Lett., 1983, 102, 4, 385, https://doi.org/10.1016/0009-2614(83)87061-4 . [all data]

Paone, Moule, et al., 1984
Paone, S.; Moule, D.C.; Bruno, A.E.; Steer, R.P., Vibronic analyses of the Rydberg and lower intravalence electronic transitions in thioacetone, J. Mol. Spectrosc., 1984, 107, 1, 1, https://doi.org/10.1016/0022-2852(84)90260-1 . [all data]

Moule, Smeyers, et al., 1991
Moule, D.C.; Smeyers, Y.G.; Senent, M.L.; Clouthier, D.J.; Karolczak, J.; Judge, R.H., An analysis of the methyl rotation dynamics in the S0 (X 1A1) and T1 (a 3A2) states of thioacetone, (CH3)2CS and (CD3)2CS from pyrolysis jet spectra, J. Chem. Phys., 1991, 95, 5, 3137, https://doi.org/10.1063/1.460871 . [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]

Kroto, Landsberg, et al., 1974
Kroto, H.W.; Landsberg, B.M.; Suffolk, R.J.; Vodden, A., The photoelectron and microwave spectra of the unstable species thioacetaldehyde, CH3CHS, and thioacetone, (CH3)2CS, Chem. Phys. Lett., 1974, 29, 265. [all data]

Bruno, Moule, et al., 1989
Bruno, A.E.; Moule, D.C.; Steer, R.P., Decay dynamics of the lowest triplet and lowest excited singlet states of thioacetaldehyde and thioacetone, J. Photochem. Photobiol. A: Chem., 1989, 46, 2, 169, https://doi.org/10.1016/1010-6030(89)80003-6 . [all data]

Notes

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