Anthracene, 1,2,3,4-tetrahydro-
- Formula: C14H14
- Molecular weight: 182.2610
- IUPAC Standard InChI: InChI=1S/C14H14/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-2,5-6,9-10H,3-4,7-8H2
- IUPAC Standard InChIKey: XBDYBAVJXHJMNQ-UHFFFAOYSA-N
- CAS Registry Number: 2141-42-6
- 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: 1,2,3,4-tetrahydroanthracene
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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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 10.85 | 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]. |
| 16.62 | 100. | ||
| 23.33 | 150. | ||
| 30.911 | 200. | ||
| 43.317 | 273.15 | ||
| 47.72 ± 0.60 | 298.15 | ||
| 48.050 | 300. | ||
| 65.086 | 400. | ||
| 79.787 | 500. | ||
| 91.843 | 600. | ||
| 101.68 | 700. | ||
| 109.78 | 800. | ||
| 116.53 | 900. | ||
| 122.20 | 1000. | ||
| 126.99 | 1100. | ||
| 131.07 | 1200. | ||
| 134.55 | 1300. | ||
| 137.53 | 1400. | ||
| 140.11 | 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 by: Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| S°solid,1 bar | 54.283 | cal/mol*K | N/A | Chirico, Hossenlopp, et al., 1987 | crystaline, II phase |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 59.039 | 298.15 | Chirico, Hossenlopp, et al., 1987 | crystaline, II phase; T = 10 to 500 K. |
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
AC - William E. Acree, Jr., James S. Chickos
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 |
|---|---|---|---|---|---|
| Ttriple | 373.240 | K | N/A | Chirico, Hossenlopp, et al., 1987, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 0.698 | 388. | Domalski and Hearing, 1996 | AC |
Entropy of fusion
| ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 12.27 | 373.3 | Domalski and Hearing, 1996 | CAL |
| 1.80 | 388. |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.6981 | 388.0 | crystaline, II | crystaline, I | Chirico, Hossenlopp, et al., 1987 | DH |
| 4.5786 | 373.245 | crystaline, I | liquid | Chirico, Hossenlopp, et al., 1987 | DH |
Entropy of phase transition
| ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 1.80 | 388.0 | crystaline, II | crystaline, I | Chirico, Hossenlopp, et al., 1987 | DH |
| 12.27 | 373.245 | crystaline, I | liquid | Chirico, Hossenlopp, et al., 1987 | DH |
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 | DB-5 | 1748.7 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1748.7 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
| Capillary | DB-5 | 1731.3 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1748.7 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1760.2 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1731.3 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1748.7 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1760.2 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1748.7 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1748.7 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
Lee's RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 294.67 | Guillen, Iglesias, et al., 1992 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Chirico, Hossenlopp, et al., 1987
Chirico, R.D.; Hossenlopp, I.A.; Nguyen, A.; Steele, W.V.,
Thermochemical and thermophysical properties of organic compounds derived from fossil substances. Thermodynamic studies related to the hydrogenation of anthracene,
NIPER Report, 1987, 239, 67p. [all data]
Chirico, Hossenlopp, et al., 1987, 2
Chirico, R.D.; Hossenlopp, I.A.; Nguyen, A.; Steele, W.V.,
Thermochem. and Thermophys. Prop. of Organic Compounds Derived from Fossil Substances. Thermodynamic Studies Related to the Hydrogenation of Anthracene, Natl. Inst. Pet. Energy Res. Rep. NIPER-239, Bartlesvill- e, OK, 1987. [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]
Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B.,
Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils
in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]
Lai and Song, 1995
Lai, W.-C.; Song, C.,
Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels,
Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H
. [all data]
Guillen, Iglesias, et al., 1992
Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G.,
Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity,
J. Chromatogr., 1992, 591, 1-2, 287-295, https://doi.org/10.1016/0021-9673(92)80246-Q
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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