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
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 42.23 ± 0.74 | 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°gas | 41.83 ± 0.35 | kcal/mol | Ccr | Rakus, Verevkin, et al., 1994 | ALS |
ΔfH°gas | 39.89 ± 0.98 | kcal/mol | Ccb | Sabbah, 1991 | see Sabbah and Antipine, 1987; ALS |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.477 | 50. | Dorofeeva O.V., 1989 | Recommended values are also reproduced in the reference book [ Frenkel M., 1994]. These statistically calculated S(T) values agree with experimental ones within 1 J/mol*K.; GT |
13.84 | 100. | ||
19.47 | 150. | ||
26.267 | 200. | ||
37.457 | 273.15 | ||
41.37 ± 0.24 | 298.15 | ||
41.661 | 300. | ||
56.410 | 400. | ||
68.709 | 500. | ||
78.518 | 600. | ||
86.348 | 700. | ||
92.694 | 800. | ||
97.916 | 900. | ||
102.27 | 1000. | ||
105.93 | 1100. | ||
109.03 | 1200. | ||
111.67 | 1300. | ||
113.93 | 1400. | ||
115.88 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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
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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.
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)
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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 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual 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 |
By formula: C10H8+ + C13H10 = (C10H8+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.6 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.0 | 307. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C12H8+ + C13H10 = (C12H8+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.4 | 283. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C13H10+ + C13H10 = (C13H10+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
7.2 | 331. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C13H11+ + C13H10 = (C13H11+ • C13H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: 3H2 + C13H10 = C13H16
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -42. | kcal/mol | Eqk | Frye and Weitkamp, 1969 | gas phase; ALS |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
9.9 | X | N/A | |
8.4 | 3000. | X | N/A |
12. | L | N/A | |
10. | M | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, 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 |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: C10H8+ + C13H10 = (C10H8+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.6 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.0 | 307. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
By formula: C12H8+ + C13H10 = (C12H8+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.3 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.4 | 283. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
By formula: C13H10+ + C13H10 = (C13H10+ • C13H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
7.2 | 331. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
By formula: C13H11+ + C13H10 = (C13H11+ • C13H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLUTION (10% CS2 FOR 3800-450 CM-1) $$ SEE SPECTRUM NO. 6107 FOR CCl4 SOLUTION SPECTRUM; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 4000-1330 CM-1, 10% IN CS2 FOR 1330-600 CM-1); BECKMAN IR-7 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR 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 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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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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Thermodynamic study of fluorene and dibenzofuran,
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Sabbah and Antipine, 1987
Sabbah, R.; Antipine, I.,
Thermodynamic study on four polycycles. Relationship between their energy values and their structure,
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Dorofeeva O.V.,
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Finke, Messerly, et al., 1977
Finke, H.L.; Messerly, J.F.; Lee, S.H.; Osborn, A.G.; Douslin, D.R.,
Comprehensive thermodynamic studies of seven aromatic hydrocarbons,
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Weast and Grasselli, 1989
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Finke, Messerly, et al., 1977, 2
Finke, H.L.; Messerly, J.F.; Lee, S.H.; Osborn, A.G.; Douslin, D.R.,
Comprehensive thermodynamic studies of seven aromatic hydrocarbons,
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Osborn and Douslin, 1975
Osborn, A.G.; Douslin, D.R.,
Vapor Pressure and Derived Enthalpies of Vaporization for Some Condensed Ring Hydrocarbons,
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Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons,
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Chickos, Hesse, et al., 1998
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Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G.,
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Lei, Chankalal, et al., 2002
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A static apparatus for measurement of low vapor pressures. Experimental results on high molecular-weight hydrocarbons,
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The Vapor Pressures of Some Substances Found in Coal Tar.,
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Nass, Lenoir, et al., 1995
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Hansen and Eckert, 1986
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An improved transpiration method for the measurement of very low vapor pressures,
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SATO, INOMATA, et al., 1986
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Sonnefeld, Zoller, et al., 1983
Sonnefeld, W.J.; Zoller, W.H.; May, W.E.,
Dynamic coupled-column liquid-chromatographic determination of ambient-temperature vapor pressures of polynuclear aromatic hydrocarbons,
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Osborn and Douslin, 1975, 2
Osborn, Ann G.; Douslin, Donald R.,
Vapor pressures and derived enthalpies of vaporization for some condensed-ring hydrocarbons,
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Budurov, 1960
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Bradley and Cleasby, 1953
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346. The vapour pressure and lattice energy of hydrogen-bonded crystals. Part I. Oxamide, oxamic acid, and rubeanic acid,
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Jones, 1960
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Bradley and Cleasby, 1953, 2
Bradley, R.S.; Cleasby, T.G.,
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Bradley and Cleasby, 1953, 3
Bradley, R.S.; Cleasby, T.G.,
The vapour pressure and lattice energy of some aromatic ring compounds,
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Lisicki and Jamróz, 2000
Lisicki, Zygmunt; Jamróz, Malgorzata E.,
(Solid + liquid) equilibria in (polynuclear aromatic+ tertiary amide) systems,
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Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
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Römer, Janaway, et al., 1997
Römer, B.; Janaway, G.; Brauman, J.I.,
Cyclopentadienyl, Indenyl, and Fluorenyl Anions: Gas-Phase and Solvation Energy Contributions to Electron Detachment Energies,
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Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G.,
Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase,
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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]
Meot-Ner (Mautner), 1980
Meot-Ner (Mautner), M.,
Dimer Cations of Polycyclic Aromatics: Experimental Bonding Energies and Resonance Stabilization,
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Frye and Weitkamp, 1969
Frye, C.G.; Weitkamp, A.W.,
Equilibrium hydrogenations of multi-ring aromatics,
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Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Wojnarovits and Foldiak, 1981
Wojnarovits, L.; Foldiak, G.,
Electron capture detection of aromatic hydrocarbons,
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Chen and Wentworth, 1989
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Experimental Determination of Electron Affinities of Organic Molecules,
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Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons,
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Mautner(Meot-Ner), M.,
Ion thermochemistry of low volatility compounds in the gas phase. 3. Polycyclic aromatics: Ionization energies, proton, and hydrogen affinities. Extrapolations to graphite,
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Terlouw, Heerma, et al., 1974
Terlouw, J.K.; Heerma, W.; Frintrop, P.C.M.; Dijkstra, G.; Meinema, H.A.,
Electron-impact induced fragmentation of some heterocyclic-tin compounds,
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Potapov, Kardash, et al., 1972
Potapov, V.K.; Kardash, I.E.; Sorokin, V.V.; Sokolov, S.A.; Evlasheva, T.I.,
Photoionization of heteroaromatic compounds,
Khim. Vys. Energ., 1972, 6, 392. [all data]
Dewar, Haselbach, et al., 1970
Dewar, M.J.S.; Haselbach, E.; Worley, S.D.,
Calculated and observed ionization potentials of unsaturated polycyclic hydrocarbons; calculated heats of formation by several semiempirical s.c.f. m.o. methods,
Proc. Roy. Soc. (London), 1970, A315, 431. [all data]
Mukherjee, 1969
Mukherjee, T.K.,
Charge-transfer donor abilities of o,o'bridged biphenyls,
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Slifkin and Allison, 1967
Slifkin, M.A.; Allison, A.C.,
Measurement of ionization potentials from contact charge transfer spectra,
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Ruscic, Kovac, et al., 1978
Ruscic, B.; Kovac, B.; Klasinc, L.; Gusten, H.,
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Maier and Turner, 1972
Maier, J.P.; Turner, D.W.,
Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part I. Biphenyls,
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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,
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas 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) T Temperature Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy 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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