Benzo[c]phenanthrene
- Formula: C18H12
- Molecular weight: 228.2879
- IUPAC Standard InChI: InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H
- IUPAC Standard InChIKey: TUAHORSUHVUKBD-UHFFFAOYSA-N
- CAS Registry Number: 195-19-7
- 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. - Other names: 3,4-Benzophenanthrene; Benzo-3,4-phenanthrene; Tetrahelicene; 3,4-Benzphenanthrene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 291.2 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluated the data and measurements are of low quality and/or there is substantial disagreement with values predicted using thermochemical cycles or estimation methods (trends).; DRB |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 49.76 | 50. | Dorofeeva O.V., 1988 | Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT |
| 77.74 | 100. | ||
| 112.05 | 150. | ||
| 151.56 | 200. | ||
| 213.88 | 273.15 | ||
| 235.3 ± 1.5 | 298.15 | ||
| 236.85 | 300. | ||
| 316.94 | 400. | ||
| 383.74 | 500. | ||
| 437.15 | 600. | ||
| 479.81 | 700. | ||
| 514.32 | 800. | ||
| 542.66 | 900. | ||
| 566.21 | 1000. | ||
| 585.96 | 1100. | ||
| 602.66 | 1200. | ||
| 616.85 | 1300. | ||
| 629.00 | 1400. | ||
| 639.44 | 1500. |
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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 184.9 ± 3.0 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -8983.0 ± 1.9 | kJ/mol | Ccb | Magnus, Hartmann, et al., 1951 | Reanalyzed by Cox and Pilcher, 1970, Original value = -8983.5 ± 1.9 kJ/mol; Corresponding ΔfHºsolid = 184.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 334.8 | K | N/A | Casellato, Vecchi, et al., 1973 | Uncertainty assigned by TRC = 0.8 K; TRC |
| Tfus | 342. | K | N/A | Nasipuri and Bhattacharya, 1972 | Uncertainty assigned by TRC = 1. K; TRC |
| Tfus | 341. | K | N/A | Burditt, Whiting, et al., 1967 | Uncertainty assigned by TRC = 1. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 106.3 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluated the data and measurements are of low quality and/or there is substantial disagreement with values predicted using thermochemical cycles or estimation methods (trends).; DRB |
| ΔsubH° | 106. | kJ/mol | V | Wakayama and Inokuchi, 1967 | ALS |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 106. | 293. | V | Magnus, Hartmann, et al., 1951 | ALS |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 15.5 | 339.2 | DSC | Kestens, Auclair, et al., 2010 | AC |
| 16.32 | 334.7 | N/A | Acree, 1991 | AC |
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 | Japan AIST/NIMC Database- Spectrum MS-NW-1267 |
| NIST MS number | 230558 |
UV/Visible 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.
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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Download spectrum in JCAMP-DX format.
| Source | Johnson and Mathews, 1947 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 10043 |
| Instrument | Beckman DU |
| Melting point | 68 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y.,
Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons,
J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]
Dorofeeva O.V., 1988
Dorofeeva O.V.,
Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons in the Gaseous Phase. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-238 (in Russian), Moscow, 1988. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1986, 102, 59-66. [all data]
Moiseeva N.F., 1989
Moiseeva N.F.,
Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1989, 153, 77-85. [all data]
Frenkel M., 1994
Frenkel M.,
Thermodynamics of Organic Compounds in the Gas State, Vol. I, II, Thermodynamics Research Center, College Station, Texas, 1994, 1994. [all data]
Magnus, Hartmann, et al., 1951
Magnus, A.; Hartmann, H.; Becker, F.,
Verbrennungswarmen und resonanzenergien von mehrkernigen aromatischen kohlenwasserstoffen,
Z. Phys. Chem., 1951, 197, 75-91. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Casellato, Vecchi, et al., 1973
Casellato, F.; Vecchi, C.; Girell, A.,
Differential calorimetric study of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1973, 6, 4, 361, https://doi.org/10.1016/0040-6031(73)87003-0
. [all data]
Nasipuri and Bhattacharya, 1972
Nasipuri, D.; Bhattacharya, A.,
Indian J. Chem., 1972, 10, 799. [all data]
Burditt, Whiting, et al., 1967
Burditt, N.A.; Whiting, M.C.; Venanzi, L.M.,
J. Chem. Soc. B, 1967, 1967, 2273. [all data]
Wakayama and Inokuchi, 1967
Wakayama, N.; Inokuchi, H.,
Heats of sublimation of polycyclic aromatic hydrocarbons and their molecular packings,
Bull. Chem. Soc. Jpn., 1967, 40, 2267. [all data]
Kestens, Auclair, et al., 2010
Kestens, Vikram; Auclair, Guy; Drozdzewska, Katarzyna; Held, Andrea; Roebben, Gert; Linsinger, Thomas,
Thermodynamic property values of selected polycyclic aromatic hydrocarbons measured by differential scanning calorimetry,
J Therm Anal Calorim, 2010, 99, 1, 245-261, https://doi.org/10.1007/s10973-009-0440-6
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Johnson and Mathews, 1947
Johnson, W.S.; Mathews, F.J.,
J. Am. Chem. Soc., 1947, 69, 566. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Tfus Fusion (melting) point ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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