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Pyrene, 1,2,3,6,7,8-hexahydro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas9.73 ± 0.43kcal/molCcbChirico, Knipmeyer, et al., 1993 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid-10.53 ± 0.46kcal/molCcbChirico, Knipmeyer, et al., 1993ALS
Quantity Value Units Method Reference Comment
Deltacsolid-2040.81 ± 0.42kcal/molCcbChirico, Knipmeyer, et al., 1993Corresponding «DELTA»fsolid = -10.53 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar56.467cal/mol*KN/AChirico, Knipmeyer, et al., 1993crystaline, II phase; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
61.076298.15Chirico, Knipmeyer, et al., 1993crystaline, II phase; T = 5 to 700 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Ttriple407.630KN/AChirico, Knipmeyer, et al., 1993, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltasub20.3kcal/molN/AChirico, Knipmeyer, et al., 1993DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
17.2440.EB,IPChirico, Knipmeyer, et al., 1993AC
16.6480.EB,IPChirico, Knipmeyer, et al., 1993AC
16.0520.EB,IPChirico, Knipmeyer, et al., 1993AC
15.3560.EB,IPChirico, Knipmeyer, et al., 1993AC
14.7600.EB,IPChirico, Knipmeyer, et al., 1993AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
22.1398.IPChirico, Knipmeyer, et al., 1993Based on data from 390. - 405. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.324407.7Chirico, Knipmeyer, et al., 1993AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
3.184377.Chirico, Knipmeyer, et al., 1993, 3CAL
10.60407.7

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.3851377.00crystaline, IIcrystaline, IChirico, Knipmeyer, et al., 1993DH
4.32438407.635crystaline, IliquidChirico, Knipmeyer, et al., 1993DH

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:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References, Notes

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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, References, Notes

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

View image of digitized spectrum (can be printed in landscape orientation).

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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 Japan AIST/NIMC Database- Spectrum MS-IW-1106
NIST MS number 228331

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

Chirico, Knipmeyer, et al., 1993
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Steele, W.V., The thermodynamic properties of 4,5,9,10-tetra-hydropyrene and of 1,2,3,6,7,8-hexahydropyrene, J. Chem. Thermodyn., 1993, 25, 729-761. [all data]

Chirico, Knipmeyer, et al., 1993, 2
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Steele, W.V., The thermodynamic properties of 4,5,9,10-tetrahydropyrene and of 1,2,3,6,7,8-hexahydropyrene, J. Chem. Thermodyn., 1993, 25, 729-61. [all data]

Chirico, Knipmeyer, et al., 1993, 3
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Steele, W.V., The thermodynamic properties of 4,5,9,10-tetrahydropyrene and of 1,2,3,6,7,8-hexahydropyrene, J. Chem. Thermodyn., 1993, 25, 6, 729, https://doi.org/10.1006/jcht.1993.1071 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References