Phenanthrene, 9,10-dihydro-
- Formula: C14H12
- Molecular weight: 180.2451
- IUPAC Standard InChIKey: XXPBFNVKTVJZKF-UHFFFAOYSA-N
- CAS Registry Number: 776-35-2
- 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: 9,10-Dihydrophenanthrene
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Gas 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 155.1 ± 1.6 | kJ/mol | Ccb | Lee-Bechtold, Hossenlopp, et al., 1979 | Hfusion=12.79 kJ/mol; ALS |
ΔfH°gas | 154.6 ± 1.6 | kJ/mol | Ccb | Shaw, David, et al., 1977 | Unpublished W.D.Good; ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.25 | 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]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT |
67.82 | 100. | ||
94.76 | 150. | ||
125.85 | 200. | ||
176.10 | 273.15 | ||
193.7 ± 1.0 | 298.15 | ||
195.02 | 300. | ||
262.25 | 400. | ||
319.43 | 500. | ||
365.78 | 600. | ||
403.24 | 700. | ||
433.87 | 800. | ||
459.23 | 900. | ||
480.45 | 1000. | ||
498.34 | 1100. | ||
513.52 | 1200. | ||
526.47 | 1300. | ||
537.56 | 1400. | ||
547.12 | 1500. |
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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 308. | K | N/A | Anonymous, 1969 | Uncertainty assigned by TRC = 3. K; TRC |
Tfus | 370. | K | N/A | Parks and Huffman, 1931 | Uncertainty assigned by TRC = 1. K; TRC |
Tfus | 370. | K | N/A | Padoa, 1919 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 306.51 | K | N/A | Chirico, Gammon, et al., 1994 | Uncertainty assigned by TRC = 0.01 K; TRC |
Ttriple | 306.5200 | K | N/A | Lee-Bechtold, Hossenlopp, et al., 1979, 2 | Uncertainty assigned by TRC = 0.002 K; by extraplation of 1/f to zero; TRC |
Ttriple | 306.52 | K | N/A | Lee-Bechtold, Hossenlopp, et al., 1979, 2 | Uncertainty assigned by TRC = 0.02 K; by extraplation of 1/f to zero; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 76.6 ± 0.1 | kJ/mol | IP | Lee-Bechtold, Hossenlopp, et al., 1979 | Based on data from 353. to 418. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 88.8 | kJ/mol | N/A | Lee-Bechtold, Hossenlopp, et al., 1979 | DRB |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
441.7 | 0.020 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
64.0 | 432. | A | Stephenson and Malanowski, 1987 | Based on data from 417. to 453. K.; AC |
72.3 ± 0.6 | 340. | IP | Lee-Bechtold, Hossenlopp, et al., 1979 | Based on data from 353. to 418. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.790 | 306.52 | N/A | Lee-Bechtold, Hossenlopp, et al., 1979 | DH |
12.8 | 306.5 | AC | Domalski and Hearing, 1996 | See also Lee-Bechtold, Hossenlopp, et al., 1979.; AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
41.73 | 306.52 | Lee-Bechtold, Hossenlopp, et al., 1979 | DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C14H12+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
7.55 ± 0.02 | PE | Maier and Turner, 1972 | LLK |
8.08 ± 0.06 | EI | Grutzmacher and Lohmann, 1969 | RDSH |
8.19 | PE | Akiyama, Li, et al., 1979 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C13H9+ | 11.8 ± 0.1 | CH3 | EI | Rapp, Staab, et al., 1970 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lee-Bechtold, Hossenlopp, et al., 1979
Lee-Bechtold, S.H.; Hossenlopp, I.A.; Scott, D.W.; Osborn, A.G.; Good, W.D.,
A comprehensive thermodynamic study of 9,10-dihydrophenanthrene,
J. Chem. Thermodyn., 1979, 11, 469-482. [all data]
Shaw, David, et al., 1977
Shaw, R.G.; David, M.; Benson, S.W.,
Thermochemistry of some six-membered cyclic and polycyclic compounds related to coal,
J. Phys. Chem., 1977, 81, 1716-1729. [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]
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]
Anonymous, 1969
Anonymous, R.,
Freon Fluorocarbons - properties and applications, E. I. Du Pont, Freon Product Information, B-2, 1969. [all data]
Parks and Huffman, 1931
Parks, G.S.; Huffman, H.M.,
Some fusion and transition data for hydrocarbons,
Ind. Eng. Chem., 1931, 23, 1138-9. [all data]
Padoa, 1919
Padoa, M.,
Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat., Rend., 1919, 28, 239. [all data]
Chirico, Gammon, et al., 1994
Chirico, R.D.; Gammon, B.E.; Hossenlopp, I.A.; Steele, W.V.,
Heat capacities of 1,2,3,4-tetrahydrophenanthrene at temp. between 5 K and 430 K and revised heat capacities of 9,10-dihydrophenanthrene beaween 10 K and 350 K,
J. Chem. Thermodyn., 1994, 26, 469-81. [all data]
Lee-Bechtold, Hossenlopp, et al., 1979, 2
Lee-Bechtold, S.H.; Hossenlopp, I.A.; Scott, D.W.; Osborn, A.G.; Good, W.D.,
A Comprehensive Thermodynamic Study of 9,10-Dihydrophenanthrene,
J. Chem. Thermodyn., 1979, 11, 469. [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]
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]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Maier and Turner, 1972
Maier, J.P.; Turner, D.W.,
Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part I. Biphenyls,
Faraday Discuss. Chem. Soc., 1972, 54, 149. [all data]
Grutzmacher and Lohmann, 1969
Grutzmacher, H.-F.; Lohmann, J.,
Massenspektrometrie instabiler organischer Molekule. II.Nachweis von 9.10Dehydro-phenanthren durch Pyrolyse-Massenspektrometrie,
Ann. Chem., 1969, 726, 47. [all data]
Akiyama, Li, et al., 1979
Akiyama, I.; Li, K.C.; LeBreton, P.R.; Fu, P.P.; Harvey, R.G.,
Ultraviolet photoelectron studies of polycyclic aromatic hydrocarbons. The ground-state electronic structure of aryloxiranes and metabolites of benzo[a]pyrene,
J. Phys. Chem., 1979, 83, 2997. [all data]
Rapp, Staab, et al., 1970
Rapp, U.; Staab, H.A.; Wunsche, C.,
Skelettumlagerungen unter Elektronenbeschuss-IV: zur Struktur der C13H9- und C12H9N-Ionen bei Benzylidenaminobenztriazolen,
Org. Mass Spectrom., 1970, 3, 45. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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