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Benzene-D6

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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
152.46298.Rabinovich and Nikolaev, 1962T = 10 to 35°C.
149.4298.5Ziegler and Andrews, 1942T = 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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil345.430KN/AIngold, Raisin, et al., 1935Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Tfus280.0KN/AIngold, Raisin, et al., 1935Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple279.9KN/AZiegler and Andrews, 1942, 2Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltavap34.2kJ/molN/ADavis and Schiessler, 1953Based on data from 283. - 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. - 355.4.013791196.51-53.932Davis and Schiessler, 1953Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.791279.85Ziegler and Andrews, 1942DH
9.79279.9Ziegler and Andrews, 1942AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
34.99279.85Ziegler and Andrews, 1942DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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 ± 0.01PIDibeler and Reese, 1964
9.251SEl-Sayed, Kaaba, et al., 1961
9.251 ± 0.002SWilkinson, 1956
9.246 ± 0.005SPrice 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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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Mass spectrum
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Additional Data

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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.
Origin NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118598

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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 sigma = 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(«nu»3+«nu»14, «nu»3+«nu»16)
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(«nu»7+«nu»19)
b2g 8 Ring deform 601  E  ia OC(«nu»8+«nu»19)
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(«nu»4+«nu»20,«nu»14+«nu»20)

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
VWVery weak
iaInactive
pPolarized
dpDepolarized
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
E15~30 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, 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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