Fluorene
- Formula: C13H10
- Molecular weight: 166.2185
- IUPAC Standard InChIKey: NIHNNTQXNPWCJQ-UHFFFAOYSA-N
- CAS Registry Number: 86-73-7
- 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: 9H-Fluorene; o-Biphenylenemethane; Diphenylenemethane; Methane, diphenylene-; 2,2'-Methylenebiphenyl; 2,3-Benzindene; o-Biphenylmethane
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | 21.6 ± 0.67 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB |
ΔfH°solid | 21.48 ± 0.33 | kcal/mol | Ccr | Rakus, Verevkin, et al., 1994 | ALS |
ΔfH°solid | 20.7 ± 0.98 | kcal/mol | Ccb | Sabbah, 1991 | see Sabbah and Antipine, 1987; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1585.71 ± 0.26 | kcal/mol | Ccr | Rakus, Verevkin, et al., 1994 | Corresponding ΔfHºsolid = 21.47 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -1585.0 ± 0.96 | kcal/mol | Ccb | Sabbah, 1991 | see Sabbah and Antipine, 1987; Corresponding ΔfHºsolid = 20.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 49.551 | cal/mol*K | N/A | Finke, Messerly, et al., 1977 | crystaline, I phase; DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
48.549 | 298.15 | Finke, Messerly, et al., 1977 | crystaline, I phase; T = 10 to 440 K.; DH |
45.29 | 298.1 | Eibert, 1944 | T = 25 to 200°C, equations only, in t°C. Cp(c) = 0.2479 + 0.001233t cal/g*K (25 to 70°C); Cp(liq) = 0.320 + 0.00845t cal/g*K (114 to 200°C).; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
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.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 571.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 567.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 569.55 | K | N/A | Lecat, 1943 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 388. ± 2. | K | AVG | N/A | Average of 13 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 355.51 | K | N/A | Sabbah, 1991 | Uncertainty assigned by TRC = 0.03 K; TRC |
Ttriple | 387.94 | K | N/A | Finke, Messerly, et al., 1977, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; C2 - C1 is a second order transition; TRC |
Ttriple | 387.94 | K | N/A | Osborn and Douslin, 1975 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 17.3 ± 0.41 | kcal/mol | CGC | Hanshaw, Nutt, et al., 2008 | AC |
ΔvapH° | 17.8 ± 0.29 | kcal/mol | GC | Haftka, Parsons, et al., 2006 | Based on data from 373. to 423. K.; AC |
ΔvapH° | 17.3 | kcal/mol | CGC | Chickos, Hesse, et al., 1998 | AC |
ΔvapH° | 17.3 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 403. to 453. K.; AC |
ΔvapH° | 15.7 | kcal/mol | B | Rakus, Verevkin, et al., 1994 | Based on data from 323. to 363. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 20. ± 1. | kcal/mol | AVG | N/A | Average of 9 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
16.0 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K.; AC |
15.1 | 398. | N/A | Sasse, Jose, et al., 1988 | Based on data from 383. to 427. K.; AC |
13.0 | 417. | A | Stephenson and Malanowski, 1987 | Based on data from 402. to 568. K.; AC |
13.5 | 498. | I | Mortimer and Murphy, 1923 | Based on data from 423. to 573. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
434. to 573.6 | 5.24532 | 3011.076 | 3.857 | Mortimer and Murphy, 1923 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
20.3 | 383. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 453. K.; AC |
20.3 ± 0.1 | 343. | GS | Rakus, Verevkin, et al., 1994 | Based on data from 323. to 363. K.; AC |
20.8 ± 0.24 | 318. | PG | Sasse, Jose, et al., 1988 | Based on data from 318. to 333. K.; AC |
18.9 | 363. | A | Stephenson and Malanowski, 1987 | Based on data from 348. to 388. K.; AC |
22.0 | 320. | T | Hansen and Eckert, 1986 | Based on data from 298. to 343. K.; AC |
19.9 | 328. | GS | SATO, INOMATA, et al., 1986 | Based on data from 308. to 347. K.; AC |
21.1 ± 0.1 | 303. | GS | Sonnefeld, Zoller, et al., 1983 | Based on data from 283. to 323. K.; AC |
19.9 ± 0.31 | 350. to 388. | N/A | Finke, Messerly, et al., 1977 | See also Osborn and Douslin, 1975, 2.; AC |
19.6 | 388. | B | Osborn and Douslin, 1975, 2 | AC |
19.2 ± 0.2 | 293. | TE | Budurov, 1960 | Based on data from 286. to 300. K.; AC |
19.8 | 306. to 322. | N/A | Bradley and Cleasby, 1953 | See also Jones, 1960.; AC |
19.8 | 315. | N/A | Bradley and Cleasby, 1953, 2 | Based on data from 306. to 323. K. See also Stephenson and Malanowski, 1987.; AC |
19.800 | 306.30 | V | Bradley and Cleasby, 1953, 3 | ALS |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
4.57 | 387.7 | DSC | Lisicki and Jamróz, 2000 | AC |
4.680 | 387.9 | N/A | Domalski and Hearing, 1996 | AC |
4.7490 | 387.0 | N/A | Eibert, 1944 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.3 | 387.0 | Eibert, 1944 | DH |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
288. | crystaline, II | crystaline, I | Finke, Messerly, et al., 1977 | Second order transition.; DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
4.67930 | 387.94 | crystaline, I | liquid | Finke, Messerly, et al., 1977 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
12.06 | 387.94 | crystaline, I | liquid | Finke, Messerly, et al., 1977 | DH |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References, Notes
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
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
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 C13H10+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 7.91 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 198.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 192.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
<0.278 ± 0.026 | ECD | Wojnarovits and Foldiak, 1981 | EA is an upper limit: Chen and Wentworth, 1989. G3MP2B3 calculations indicate an EA of ca. -0.1 eV, anion unbound.; B |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
197.9 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Gas basicity at 298K
Gas basicity (review) (kcal/mol) | Reference | Comment |
---|---|---|
191.4 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
7.88 ± 0.05 | EQ | Mautner(Meot-Ner), 1980 | LLK |
8.52 | EI | Terlouw, Heerma, et al., 1974 | LLK |
7.89 ± 0.03 | PI | Potapov, Kardash, et al., 1972 | LLK |
7.93 ± 0.01 | PE | Dewar, Haselbach, et al., 1970 | RDSH |
8.42 | CTS | Mukherjee, 1969 | RDSH |
7.78 | CTS | Slifkin and Allison, 1967 | RDSH |
7.91 | PE | Ruscic, Kovac, et al., 1978 | Vertical value; LLK |
7.93 ± 0.02 | PE | Maier and Turner, 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C13H9+ | 12.5 ± 0.1 | H | EI | Rapp, Staab, et al., 1970 | RDSH |
De-protonation reactions
C13H9- + =
By formula: C13H9- + H+ = C13H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 350.5 ± 2.0 | kcal/mol | D-EA | Römer, Janaway, et al., 1997 | gas phase; B |
ΔrH° | 351.7 ± 2.1 | kcal/mol | G+TS | Taft and Bordwell, 1988 | gas phase; B |
ΔrH° | 353.3 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 342.7 ± 2.1 | kcal/mol | H-TS | Römer, Janaway, et al., 1997 | gas phase; B |
ΔrG° | 344.0 ± 2.0 | kcal/mol | IMRE | Taft and Bordwell, 1988 | gas phase; B |
ΔrG° | 345.5 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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-1806 |
NIST MS number | 228672 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
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Vapor Pressure and Derived Enthalpies of Vaporization for Some Condensed Ring Hydrocarbons,
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Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase,
Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005
. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,solid Constant pressure heat capacity of solid EA Electron affinity IE (evaluated) Recommended ionization energy S°solid,1 bar Entropy of solid at standard conditions (1 bar) Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation 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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