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Methan-d3-ol

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Condensed 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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference
84.8298.15Filatov and Afanas'ev, 1992

Gas phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
10.8 ± 0.1EIMomigny, Wankenne, et al., 1980LLK
10.98EILifshitz, Shapiro, et al., 1969RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CDO+13.5 ± 0.5D2+HEIMomigny, Wankenne, et al., 1980LLK
CDO+14.2 ± 0.3?EILifshitz, Shapiro, et al., 1969RDSH
CD2O+12.3 ± 0.4HDEIMomigny, Wankenne, et al., 1980LLK
CD3O+11.4 ± 0.5HEIMomigny, Wankenne, et al., 1980LLK
CHDO+12.8 ± 0.3D2EIMomigny, Wankenne, et al., 1980LLK
CHDO+[DCOH+]12.40 ± 0.05D2EIBurgers, Mommers, et al., 1983LBLHLM
CHD2O+13.9 ± 0.2DEIBurgers, Mommers, et al., 1983LBLHLM
CHD2O+11.3 ± 0.3DEIMomigny, Wankenne, et al., 1980LLK
CHD2O+11.60DPIPotapov and Sorokin, 1970RDSH
CHD2O+11.85DEILifshitz, Shapiro, et al., 1969RDSH
CHO+13.1 ± 0.1D2+DEIBurgers, Mommers, et al., 1983LBLHLM
CHO+13.8 ± 0.6D2+DEIMomigny, Wankenne, et al., 1980LLK

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 37

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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: Takehiko Shimanouchi

Gas     Symmetry:   Cs     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 OH str 3690  D 3690 S gas
a' 2 CD3 d-str 2260  E 2260 M sh gas
a' 3 CD3 s-str 2077  C 2077 S gas
a' 4 CD3 d-deform 1047  D 1047 W gas
a' 5 CD3 s-deform 1134  C 1134 VS gas
a' 6 OH bend 1297  C 1297 VS gas
a' 7 CD3 rock 858  C 858 M gas
a' 8 CO str 988  C 988 VS gas
a 9 CD3 d-str 2235  D 2235 S gas
a 10 CD3 d-deform 1075  C 1075 W gas
a 11 CD3 rock 877  D 877 M gas
a 12 Torsion 256  E CF

Source: Shimanouchi, 1972

Liquid     Symmetry:   Cs     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 OH str 3310  D 3310 S vb liq. 3350 W vb liq.
a' 2 CD3 d-str 2235  D 2235 M liq. 2230 M dp liq. Value obtained in vitreous solid (-«nu»180 )degrees C)
a' 3 CD3 s-str 2078  C 2078 S liq. 2074 VS p liq.
a' 4 CD3 d-deform 1069  C 1069 W liq. 1072 M dp liq. OV(«nu»10)
a' 5 CD3 s-deform 1122  C 1122 VS liq. 1127 M p liq.
a' 6 OH bend 1391  C 1391 S b liq. 1360 VW liq.
a' 7 CD3 rock 882  C 882 M liq. 894 M dp liq. OV(«nu»11)
a' 8 CO str 982  C 982 VS liq. 986 VS p liq.
a 9 CD3 d-str 2213  D 2213 M liq. 2213 VW liq. Value obtained in vitreous solid (-«nu»180 )degrees C)
a 10 CD3 d-deform 1069  C 1069 W liq. 1072 M dp liq. OV(«nu»4)
a 11 CD3 rock 882  D 882 M liq. 894 M dp liq. OV(«nu»7)
a 12 Torsion 665  D 665 S vb liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
bBroad
vbVery broad
shShoulder
pPolarized
dpDepolarized
CFCalculated frequency
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, Notes

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

Filatov and Afanas'ev, 1992
Filatov, V.A.; Afanas'ev, V.N., Differential heat-flux calorimeter, Izv. Vysshikh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1992, 35(8), 97-100. [all data]

Momigny, Wankenne, et al., 1980
Momigny, J.; Wankenne, H.; Krier, C., Correlation diagram approach to the dissociative ionization mechanisms of methanol, Int. J. Mass Spectrom. Ion Phys., 1980, 35, 151. [all data]

Lifshitz, Shapiro, et al., 1969
Lifshitz, C.; Shapiro, M.; Sternberg, R., Isotopic effects on metastable transitions. IV. Isotopic methanols, Israel J. Chem., 1969, 7, 391. [all data]

Burgers, Mommers, et al., 1983
Burgers, P.C.; Mommers, A.A.; Holmes, J.L., Ionized oxycarbenes: [COH]+, [HCOH]+, [C(OH)2]+, [HCO2]+, and [COOH]+, their generation, identification, heat of formation, and dissociation characteristics, J. Am. Chem. Soc., 1983, 105, 5976. [all data]

Potapov and Sorokin, 1970
Potapov, V.K.; Sorokin, V.V., Investigation of molecular-ion reactions upon photoionization of methanol and ethanol, Dokl. Akad. Nauk SSSR, 1970, 192, 590, In original 412. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References