Benzene-D6
- Formula: C6D6
- Molecular weight: 84.1488
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-MZWXYZOWSA-N
- CAS Registry Number: 1076-43-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Perdeuterobenzene; D6-Benzene; (2H6)benzene
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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 | Comment |
---|---|---|---|
152.46 | 298. | Rabinovich and Nikolaev, 1962 | T = 10 to 35°C. |
149.4 | 298.5 | Ziegler and Andrews, 1942 | T = 100 to 320 K. Value is unsmoothed experimental datum. |
Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 345.430 | K | N/A | Ingold, Raisin, et al., 1935 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 280.0 | K | N/A | Ingold, Raisin, et al., 1935 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 279.9 | K | N/A | Ziegler and Andrews, 1942, 2 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 34.2 | kJ/mol | N/A | Davis and Schiessler, 1953 | Based on data from 283. to 352. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
283. to 355. | 4.01379 | 1196.51 | -53.932 | Davis and Schiessler, 1953 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.791 | 279.85 | Ziegler and Andrews, 1942 | DH |
9.79 | 279.9 | Ziegler and Andrews, 1942 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
34.99 | 279.85 | Ziegler and Andrews, 1942 | DH |
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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6D6+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
9.25 ± 0.01 | PI | Dibeler and Reese, 1964 |
9.251 | S | El-Sayed, Kaaba, et al., 1961 |
9.251 ± 0.002 | S | Wilkinson, 1956 |
9.246 ± 0.005 | S | Price and Wood, 1935 |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
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. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 118598 |
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
Symmetry: D6h Symmetry Number σ = 12
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1g | 1 | CD str | 2293 | C | ia | 2292.6 VS p | liq. | |||
a1g | 2 | Ring str | 943 | C | ia | 943.2 VS p | liq. | |||
a2g | 3 | CD bend | 1037 | E | ia | ia | OC(ν3+ν14, ν3+ν16) | |||
a2u | 4 | CD bend | 497 | C | 496.5 S | liq. | ia | |||
b1u | 5 | CD str | 2292 | E | 2292 VW | sln. | ia | |||
b1u | 6 | Ring deform | 969 | C | 970.48 | sln. | ia | |||
b1u | 6 | Ring deform | 969 | C | 969.77 | sln. | ia | |||
b1u | 6 | Ring deform | 969 | C | 966.76 | sln. | ia | |||
b2g | 7 | CD bend | 827 | E | ia | OC(ν7+ν19) | ||||
b2g | 8 | Ring deform | 601 | E | ia | OC(ν8+ν19) | ||||
b2u | 9 | Ring str | 1286 | C | 1287.51 | sln. | ia | |||
b2u | 9 | Ring str | 1286 | C | 1286.41 | sln. | ia | |||
b2u | 9 | Ring str | 1286 | C | 1285.14 | sln. | ia | |||
b2u | 10 | CD bend | 824 | C | 825.2 | sln. | ia | |||
b2u | 10 | CD bend | 824 | C | 822.57 | sln. | ia | |||
e1g | 11 | CD bend | 662 | C | ia | 661.7 M dp | liq. | |||
e1u | 12 | CD str | 2287 | C | 2287 S | gas | ia | |||
e1u | 13 | Ring str + deform | 1335 | B | 1335 M | gas | ia | |||
e1u | 14 | CD bend | 814 | B | 814 S | gas | ia | |||
e2g | 15 | CD str | 2265 | C | ia | 2264.9 S dp | liq. | |||
e2g | 16 | Ring str | 1552 | C | ia | 1551.5 S dp | liq. | |||
e2g | 17 | CD bend | 867 | C | ia | 867.3 S dp | liq. | |||
e2g | 18 | Ring deform | 577 | C | ia | 577.4 M dp | liq. | |||
e2u | 19 | CD bend | 795 | C | 799.91 | sln. | ia | |||
e2u | 19 | CD bend | 795 | C | 797.37 | sln. | ia | |||
e2u | 19 | CD bend | 795 | C | 794.64 | sln. | ia | |||
e2u | 19 | CD bend | 795 | C | 790.9 | sln. | ia | |||
e2u | 19 | CD bend | 795 | C | 790.3 | sln. | ia | |||
e2u | 20 | Ring deform | 352 | E | ia | ia | OC(ν4+ν20,ν14+ν20) | |||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
VW | Very weak |
ia | Inactive |
p | Polarized |
dp | Depolarized |
OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rabinovich and Nikolaev, 1962
Rabinovich, I.B.; Nikolaev, P.N.,
Isotopic effect in the specific heat of some deutero compounds,
Dokl. Akad. Nauk, 1962, SSSR 142, 1335-1338. [all data]
Ziegler and Andrews, 1942
Ziegler, W.T.; Andrews, D.H.,
The heat capacity of benzene-d6,
J. Am. Chem. Soc., 1942, 64, 2482-2485. [all data]
Ingold, Raisin, et al., 1935
Ingold; Raisin, C.G.; Wilson,
J. Chem. Soc., 1935, 1935, 915. [all data]
Ziegler and Andrews, 1942, 2
Ziegler, W.T.; Andrews, D.H.,
The heat capacity of benzene-d6,
J. Am. Chem. Soc., 1942, 64, 2482. [all data]
Davis and Schiessler, 1953
Davis, Raymond T.; Schiessler, Robert W.,
Vapor Pressures of Perdeuterobenzene and of Perdeuterocyclohex ane,
J. Phys. Chem., 1953, 57, 9, 966-968, https://doi.org/10.1021/j150510a027
. [all data]
Dibeler and Reese, 1964
Dibeler, V.H.; Reese, R.M.,
Mass spectrometric study of photoionization. I. Apparatus and initial observations on acetylene, acetylene-d2, benzene, and benzene-d6,
J. Res. NBS, 1964, 68A, 409. [all data]
El-Sayed, Kaaba, et al., 1961
El-Sayed, M.F.A.; Kaaba, M.; Tanaka, Y.,
Ionization potentials of benzene, hexadeuterobenzene, and pyridine from their observed Rydberg series in the region 600-2000 A,
J. Chem. Phys., 1961, 34, 334. [all data]
Wilkinson, 1956
Wilkinson, P.G.,
Absorption spectra and ionization potentials of benzene and benzene-d6,
J. Chem. Phys., 1956, 24, 917. [all data]
Price and Wood, 1935
Price, W.C.; Wood, R.W.,
The far ultraviolet absorption spectra and ionization potentials of C6H6 and C6D6,
J. Chem. Phys., 1935, 3, 439. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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