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Benzene, 1,1'-(1,3-propanediyl)bis-

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

Quantity Value Units Method Reference Comment
Deltacliquid-7887.kJ/molCcbSerijan and Wise, 1951Corresponding «DELTA»fliquid = -300. kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-8245.0kJ/molCcbWise, Serijan, et al., 1951Corresponding «DELTA»fliquid = 55.6 kJ/mol (simple calculation by NIST; no Washburn corrections)

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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil573.5KN/AWeast and Grasselli, 1989BS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
397.20.003Weast and Grasselli, 1989BS
441. - 442.0.027Frinton Laboratories Inc., 1986BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
61.5357.AStephenson and Malanowski, 1987Based on data from 342. - 577. K.; AC

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)820.1kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity787.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.79 ± 0.05EIKuck and Grutzmacher, 1979LLK
8.6 ± 0.1EIKuck and Grutzmacher, 1978LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7+11.6?EIKuck and Grutzmacher, 1979LLK
C7H7+11.6?EIKuck and Grutzmacher, 1978LLK
C7H8+10.0 ± 0.1?EIKuck and Grutzmacher, 1979LLK
C7H8+9.7 ± 0.1?EIKuck and Grutzmacher, 1978LLK
C8H8+10.0 ± 0.2?EIKuck and Grutzmacher, 1979LLK
C8H9+10.4 ± 0.2?EIKuck and Grutzmacher, 1979LLK

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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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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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 Chemical Concepts
NIST MS number 150655

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.


Gas Chromatography

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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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-541632.8Shapi and Hesso, 199025. m/0.32 mm/0.15 «mu»m, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min
CapillarySE-541632.8Shapi and Hesso, 199025. m/0.32 mm/0.15 «mu»m, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min
CapillarySE-541632.8Shapi and Hesso, 199025. m/0.32 mm/0.15 «mu»m, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-WAX 57CB2223.Baltes and Mevissen, 1988He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-11606.Hathcock and Bertsch, 1993100. m/0.25 mm/0.5 «mu»m; Program: not specified

References

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

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

Serijan and Wise, 1951
Serijan, K.T.; Wise, P.H., Dicyclic hydrocarbons. III. Diphenyl- and dicyclohexylalkanes through C15, J. Am. Chem. Soc., 1951, 73, 4766-4769. [all data]

Wise, Serijan, et al., 1951
Wise, C.H.; Serijan, K.T.; Goodman, I.A., NACA Technical Report 1003, NACA Technical Report 1003, 1951, 1-10. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Frinton Laboratories Inc., 1986
Frinton Laboratories Inc., Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Kuck and Grutzmacher, 1979
Kuck, D.; Grutzmacher, H.-Fr., The activation energy of the skeletal isomerization in the radical cations of toluene and cycloheptatriene by mass spectrometry of their 2-phenylethyl derivatives, Org. Mass Spectrom., 1979, 14, 86. [all data]

Kuck and Grutzmacher, 1978
Kuck, D.; Grutzmacher, H.F., Hydrogen rearrangement in molecular ions of alkyl benzenes: appearance potentials and substituent effects on the formation of [C7H8]+ ions, Org. Mass Spectrom., 1978, 13, 81. [all data]

Shapi and Hesso, 1990
Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 1990, 18, 2, 143-161, https://doi.org/10.1016/0165-2370(90)80004-8 . [all data]

Baltes and Mevissen, 1988
Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341 . [all data]

Hathcock and Bertsch, 1993
Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 1993, 16, 11, 651-659, https://doi.org/10.1002/jhrc.1240161106 . [all data]


Notes

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