Benzene, 1,1'-(1,3-propanediyl)bis-
- Formula: C15H16
- Molecular weight: 196.2875
- IUPAC Standard InChIKey: VEAFKIYNHVBNIP-UHFFFAOYSA-N
- CAS Registry Number: 1081-75-0
- 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. - Species with the same structure:
- Other names: Propane, 1,3-diphenyl-; 1,3-Diphenylpropane
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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 |
---|---|---|---|---|---|
ΔcH°liquid | -1885. | kcal/mol | Ccb | Serijan and Wise, 1951 | Corresponding ΔfHºliquid = -72. kcal/mol (simple calculation by NIST; no Washburn corrections) |
ΔcH°liquid | -1970.6 | kcal/mol | Ccb | Wise, Serijan, et al., 1951 | Corresponding ΔfHºliquid = 13.3 kcal/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 |
---|---|---|---|---|---|
Tboil | 573.5 | K | N/A | Weast and Grasselli, 1989 | BS |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
397.2 | 0.003 | Weast and Grasselli, 1989 | BS |
441. to 442. | 0.026 | Frinton Laboratories Inc., 1986 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.7 | 357. | A | Stephenson and Malanowski, 1987 | Based on data from 342. to 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) | 196.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 188.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.79 ± 0.05 | EI | Kuck and Grutzmacher, 1979 | LLK |
8.6 ± 0.1 | EI | Kuck and Grutzmacher, 1978 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C7H7+ | 11.6 | ? | EI | Kuck and Grutzmacher, 1979 | LLK |
C7H7+ | 11.6 | ? | EI | Kuck and Grutzmacher, 1978 | LLK |
C7H8+ | 10.0 ± 0.1 | ? | EI | Kuck and Grutzmacher, 1979 | LLK |
C7H8+ | 9.7 ± 0.1 | ? | EI | Kuck and Grutzmacher, 1978 | LLK |
C8H8+ | 10.0 ± 0.2 | ? | EI | Kuck and Grutzmacher, 1979 | LLK |
C8H9+ | 10.4 ± 0.2 | ? | EI | Kuck and Grutzmacher, 1979 | LLK |
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 | Chemical Concepts |
NIST MS number | 150655 |
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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 1632.8 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Capillary | SE-54 | 1632.8 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Capillary | SE-54 | 1632.8 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-WAX 57CB | 2223. | Baltes and Mevissen, 1988 | He, 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1606. | Hathcock and Bertsch, 1993 | 100. m/0.25 mm/0.5 μm; Program: not specified |
References
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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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- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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