Naphthalene
- Formula: C10H8
- Molecular weight: 128.1705
- IUPAC Standard InChIKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
- CAS Registry Number: 91-20-3
- 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. - Isotopologues:
- Other names: Albocarbon; Dezodorator; Moth flakes; Naphthalin; Naphthaline; Naphthene; Tar camphor; White tar; Camphor tar; Moth balls; Naftalen; NCI-C52904; Mighty 150; Mighty RD1; Rcra waste number U165; UN 1334; UN 2304; NSC 37565
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 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 | 36. ± 2. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.647 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Selected values of S(T) and Cp(T) agree with those calculated by statistical thermodynamics method [ Dorofeeva O.V., 1986, Dorofeeva O.V., 1988] within 1.2 J/mol*K. Discrepancies with other calculations [ Barrow G.M., 1951, McClellan A.L., 1955, 79CHE/KUD, Lielmezs J., 1981] reach 2-3 J/mol*K.; GT |
11.35 | 100. | ||
15.27 | 150. | ||
20.31 | 200. | ||
28.805 | 273.15 | ||
31.793 | 298.15 | ||
32.012 | 300. | ||
43.298 | 400. | ||
52.749 | 500. | ||
60.318 | 600. | ||
66.389 | 700. | ||
71.326 | 800. | ||
75.406 | 900. | ||
78.817 | 1000. | ||
81.69 | 1100. | ||
84.13 | 1200. | ||
86.23 | 1300. | ||
88.00 | 1400. | ||
89.56 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
48.18 ± 0.48 | 451.0 | Barrow G.M., 1951 | GT |
54.17 ± 0.54 | 522.7 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law 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 as indicated in comments:
DH - Eugene S. Domalski and Elizabeth D. Hearing
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
S°liquid | 52.005 | cal/mol*K | N/A | Chirico, Knipmeyer, et al., 1993 | DH |
Quantity | Value | Units | Method | Reference | Comment |
ΔfH°solid | 18. ± 2. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1232. ± 5. | kcal/mol | AVG | N/A | Average of 18 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 40.010 | cal/mol*K | N/A | McCullough, Finke, et al., 1957 | DH |
S°solid,1 bar | 38.920 | cal/mol*K | N/A | Southard and Brickwedde, 1933 | DH |
S°solid,1 bar | 39.880 | cal/mol*K | N/A | Pearce and Tanner, 1934 | Extrapolation below 90 K, 58.32 J/mol*K.; DH |
S°solid,1 bar | 39.89 | cal/mol*K | N/A | Huffman, Parks, et al., 1930 | Extrapolation below 90 K, 53.09 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
46.859 | 298.15 | Chirico, Knipmeyer, et al., 1993 | T = 260 to 700 K.; DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
50.9 | 330. | David, 1964 | T = 298 to 353 K. Mean value. T = uncertain.; DH |
45.03 | 342. | Rastogi and Bassi, 1964 | T = 342, 384 K.; DH |
39.601 | 298.15 | McCullough, Finke, et al., 1957 | T = 10 to 370 K.; DH |
37.31 | 298.15 | Ueberreiter and Orthmann, 1950 | T = 293 to 368 K. Equation only.; DH |
46.80 | 298.1 | Eibert, 1944 | T = 30 to 200°C, equations only in t°C. Cp(c) = 0.365 cal/g*K (30 to 80°C); Cp(liq) = 0.329 + 0.000824t cal/g*K (80 to 200°C).; DH |
38.60 | 298.1 | Schmidt, 1941 | T = 22 to 200°C, equations only, in t°C. Cp(c) = 0.2595 + 0.001672t cal/g*K (22 to 80°C); Cp(liq) = 0.3360 + 0.0008180t cal/g*K (80 to 200°C).; DH |
40.179 | 301.58 | Hicks, 1938 | T = 58 to 304 K. Value is unsmoothed experimental datum.; DH |
40.170 | 297.6 | Pearce and Tanner, 1934 | T = 94 to 298 K. Value is unsmoothed experimental datum.; DH |
39.551 | 294.68 | Southard and Brickwedde, 1933 | T = 15 to 295 K. Value is unsmoothed experimental datum.; DH |
40.39 | 303. | Spaght, Thomas, et al., 1932 | T = 30 to 190°C.; DH |
39.10 | 295.1 | Huffman, Parks, et al., 1930 | T = 91 to 295 K.; DH |
38.10 | 298. | Andrews, Lynn, et al., 1926 | T = 12 to 300°C.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law 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 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 490. ± 5. | K | AVG | N/A | Average of 10 out of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 353.2 ± 0.7 | K | AVG | N/A | Average of 55 out of 57 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 353.39 ± 0.09 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 748. ± 6. | K | AVG | N/A | Average of 13 out of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 40. ± 1. | atm | AVG | N/A | Average of 10 out of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.407 | l/mol | N/A | Tsonopoulos and Ambrose, 1995 | |
Vc | 0.409 | l/mol | N/A | Cheng, 1963 | Uncertainty assigned by TRC = 0.06 l/mol; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.46 ± 0.05 | mol/l | N/A | Tsonopoulos and Ambrose, 1995 | |
ρc | 2.497 | mol/l | N/A | Chirico, Knipmeyer, et al., 1993, 2 | Uncertainty assigned by TRC = 0.078 mol/l; TRC |
ρc | 2.450 | mol/l | N/A | Schroeer, 1941 | Uncertainty assigned by TRC = 0.04 mol/l; TRC |
ρc | 2.456 | mol/l | N/A | Zhuravlev, 1937 | Uncertainty assigned by TRC = 0.04 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 13.0 | kcal/mol | CGC | Zhao, Unhannanant, et al., 2008 | AC |
ΔvapH° | 14.4 ± 0.26 | kcal/mol | GC | Haftka, Parsons, et al., 2006 | Based on data from 333. to 403. K.; AC |
ΔvapH° | 12.8 | kcal/mol | CGC | Chickos, Hesse, et al., 1998 | AC |
ΔvapH° | 13.5 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 403. to 453. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 17. ± 1. | kcal/mol | AVG | N/A | Average of 17 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
16.934 | 323. | N/A | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
13.4 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K.; AC |
11.4 ± 0.43 | 491. to 747. | DSC | Boller and Wiedemann, 1998 | AC |
10.9 | 475. | DSC | Back, Grzyll, et al., 1996 | Based on data from 460. to 647. K.; AC |
11.6 ± 0.07 | 400. | EB | Chirico, Knipmeyer, et al., 1993 | AC |
11.1 | 440. | EB | Chirico, Knipmeyer, et al., 1993 | AC |
10.5 | 480. | EB | Chirico, Knipmeyer, et al., 1993 | AC |
9.92 | 520. | EB | Chirico, Knipmeyer, et al., 1993 | AC |
10.6 | 528. | N/A | Lee and Holder, 1993 | Based on data from 513. to 613. K.; AC |
11.4 | 423. | EB | Ambrose, Ewing, et al., 1990 | Based on data from 418. to 613. K.; AC |
12.1 | 367. | A | Stephenson and Malanowski, 1987 | Based on data from 352. to 500. K.; AC |
10.7 | 506. | A | Stephenson and Malanowski, 1987 | Based on data from 491. to 565. K.; AC |
10.3 | 578. | A | Stephenson and Malanowski, 1987 | Based on data from 563. to 663. K.; AC |
10.3 | 676. | A | Stephenson and Malanowski, 1987 | Based on data from 661. to 750. K.; AC |
12.0 ± 0.05 | 370. | N/A | de Kruif, Kuipers, et al., 1981 | Based on data from 353. to 388. K.; AC |
10.7 | 466. | N/A | Wilson, Johnston, et al., 1981 | Based on data from 441. to 727. K.; AC |
12.1 | 369. | N/A | Fowler, Trump, et al., 1968 | Based on data from 354. to 453. K.; AC |
11.7 | 414. | N/A | Camin and Rossini, 1955 | Based on data from 399. to 491. K.; AC |
11.1 | 441. | C | Barrow and McClellan, 1951 | AC |
11.5 | 379. | I | Cramer, 1943 | AC |
11.3 | 423. | I | Mortimer and Murphy, 1923 | Based on data from 373. to 473. K.; AC |
11.4 | 427. | I | NELSON and SENSEMAN, 1922 | Based on data from 360. to 494. K.; AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
52.41 | 323. | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
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 |
---|---|---|---|---|---|
353.48 to 452.30 | 4.26546 | 1831.571 | -61.329 | Fowler, Trump, et al., 1968 | Coefficents calculated by NIST from author's data. |
399.47 to 491.79 | 3.96496 | 1606.529 | -85.923 | Camin and Rossini, 1955 |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
17.285 | 298.15 | N/A | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
17.4 | 327. | GS | Grayson and Fosbraey, 2006 | Based on data from 302. to 352. K.; AC |
15. ± 0.1 | 281. to 290. | LE | McEachern and Sandoval, 2001 | AC |
21.0 ± 0.60 | 267. to 303. | ME | Boller and Wiedemann, 1998 | AC |
17.1 | 333. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 353. K.; AC |
17.6 ± 0.24 | 258. | GS | Wania, Shiu, et al., 1994 | Based on data from 243. to 273. K.; AC |
18.7 ± 0.2 | 337. to 352. | GC | Khudyakov, 1988 | AC |
16.9 ± 1. | 323. | DSC | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | AC |
17.5 | 315. | GS | SATO, INOMATA, et al., 1986 | Based on data from 299. to 331. K.; AC |
17.3 ± 0.2 | 293. to 331. | QR | Glukhova, Arkhangelova, et al., 1985 | AC |
16.7 | 333. to 393. | GS | Matsubara and Kuwamoto, 1985 | AC |
18.1 ± 0.26 | 303. | GS | Sonnefeld, Zoller, et al., 1983 | Based on data from 283. to 323. K.; AC |
17.4 ± 0.07 | 271. to 285. | ME | Colomina, Jimenez, et al., 1982 | AC |
17.3 ± 0.02 | 274. to 353. | DM | de Kruif, Kuipers, et al., 1981 | AC |
17.4 ± 0.1 | 253. to 273. | TE | Kruif, 1980 | AC |
18.2 ± 0.48 | 328. to 398. | DSC | Murray, Cavell, et al., 1980 | AC |
17.0 | 293. | GS | Macknick and Prausnitz, 1979 | Based on data from 280. to 305. K.; AC |
17.87 ± 0.1 | 253. to 273. | TE | De Kruif and Van Ginkel, 1977 | AC |
17.7 ± 0.05 | 253. to 273. | ME | De Kruif and Van Ginkel, 1977 | AC |
17.3 ± 0.07 | 263. to 343. | DM | Ambrose, Lawrenson, et al., 1975 | AC |
16.2 ± 0.84 | 280. | HSA | Chickos, 1975 | AC |
17.77 ± 0.41 | 303. to 329. | TSGC | McEachern, Sandoval, et al., 1975 | AC |
17.38 ± 0.40 | 283. | V | Radchenko and Kitaigorodskii, 1974 | ALS |
17.4 | 283. to 323. | ME | Radchenko, 1971 | AC |
15.90 ± 0.20 | 283. | V | Karyakin, Rabinovich, et al., 1968 | ALS |
17.4 ± 0.07 | 230. to 260. | KG | Miller, 1963 | See also Cox and Pilcher, 1970.; AC |
15.84 ± 0.54 | 354.7 | V | Aihara, 1959 | crystal phase; ALS |
15.8 | 276. to 283. | V | Aihara, 1959, 2 | AC |
16.5 | 268. | N/A | Hoyer and Peperle, 1958 | Based on data from 253. to 283. K.; AC |
15.7 | 293. | Effusion | Sklyarenko, Markin, et al., 1958 | Based on data from 283. to 303. K.; AC |
17.2 | 292. | N/A | Sherwood and Bryant, 1957 | Based on data from 273. to 311. K.; AC |
17.3 | 279. to 294. | N/A | Bradley and Cleasby, 1953 | See also Jones, 1960 and Sears and Hopke, 1954.; AC |
17.300 | 279.7 | V | Bradley and Cleasby, 1953, 2 | ALS |
15.7 | 297. | Effusion | Zibberman-Granovskaya, 1940 | Based on data from 288. to 306. K.; AC |
18.3 | 237. to 276. | N/A | Andrews, 1925 | AC |
19.6 | 293. | ME | Swan and Mack, 1925 | Based on data from 283. to 303. K.; AC |
Entropy of sublimation
ΔsubS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
57.98 | 298.15 | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
4.4959 | 353.44 | N/A | Mastrangelo, 1957 | DH |
4.3561 | 353.43 | N/A | McCullough, Finke, et al., 1957 | DH |
4.5889 | 353.0 | N/A | Spaght, Thomas, et al., 1932 | DH |
4.57 | 353.5 | DSC | Sharma, Gupta, et al., 2008 | AC |
3.929 | 353.8 | DSC | Hafsaoui and Mahmoud, 2007 | AC |
4.673 | 354.7 | DSC | Khimeche and Dahmani, 2006 | AC |
4.673 | 354.7 | DSC | Khimeche and Dahmani, 2006, 2 | AC |
4.54 | 353.4 | AC | Chirico, Knipmeyer, et al., 2002 | Based on data from 5. to 440. K.; AC |
4.57 | 353.4 | N/A | Acree, 1991 | AC |
4.5459 | 354.1 | N/A | Syunyaev, Tumanyan, et al., 1984 | Relative error in determination ± 5%.; DH |
4.5650 | 353.5 | N/A | Rastogi and Bassi, 1964 | DH |
4.4897 | 353. | N/A | Ueberreiter and Orthmann, 1950 | DH |
4.4909 | 353.4 | N/A | Eibert, 1944 | DH |
4.5507 | 353.4 | N/A | Schmidt, 1941 | DH |
4.5411 | 353.1 | N/A | Andrews, Lynn, et al., 1926 | DH |
4.6009 | 353. | N/A | David, 1964 | Temperature not measured.; DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.33 | 353.43 | McCullough, Finke, et al., 1957 | DH |
13.0 | 353.0 | Spaght, Thomas, et al., 1932 | DH |
12.8 | 354.1 | Syunyaev, Tumanyan, et al., 1984 | Relative; DH |
12.9 | 353.5 | Rastogi and Bassi, 1964 | DH |
12.7 | 353. | Ueberreiter and Orthmann, 1950 | DH |
12.7 | 353.4 | Eibert, 1944 | DH |
12.9 | 353.4 | Schmidt, 1941 | DH |
12.9 | 353.1 | Andrews, Lynn, et al., 1926 | DH |
13. | 353. | David, 1964 | Temperature; DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
4.5521 | 353.376 | crystaline, I | liquid | Andon and Connett, 1980 | DH |
4.5411 | 353.8 | crystaline, I | liquid | Radomska and Radomski, 1980 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
12.88 | 353.376 | crystaline, I | liquid | Andon and Connett, 1980 | DH |
12.83 | 353.8 | crystaline, I | liquid | Radomska and Radomski, 1980 | DH |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, 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: 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 | Comment |
---|---|---|---|---|
0.80 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
2.0 | X | N/A | ||
2.1 | 3600. | X | N/A | |
2.4 | L | N/A | ||
2.1 | M | Mackay, Shiu, et al., 1979 | ||
2.1 | T | Mackay, Shiu, et al., 1979 | ||
2.4 | V | N/A | ||
1.9 | V | Bohon and Claussen, 1951 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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)
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 C10H8+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.144 ± 0.001 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 191.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 186.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
-0.2 | LPES | Lyapustina, Xu, et al., 2000 | Extrapolated from EAs of solvation series naphthalene-...(H2O)n; B |
-0.18 | N/A | Song, Han, et al., 2002 | Extrapolated from LPES EAs of (naphthalene)n; B |
-0.200 ± 0.050 | LPES | Schiedt, Knott, et al., 2000 | Extrapolated from EAs of (H2O)n..naphthalene-. series; B |
-0.1908 | ETS | Burrow, Michejda, et al., 1987 | The question of whether the naphthalene radical anion is bound or not has not been settled; B |
0.140 ± 0.050 | ECD | Zlatkis, Lee, et al., 1983 | However, see Heinis, Chowdhury, et al., 1993 for a discussion; it may not be bound.; B |
<0.134 ± 0.043 | ECD | Wojnarovits and Foldiak, 1981 | EA is an upper limit: Chen and Wentworth, 1989. G3MP2B3 calculations indicate an EA of ca. -0.3 eV, anion unbound.; B |
0.1480 ± 0.0060 | ECD | Becker and Chen, 1966 | B |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
191.2 | 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 |
---|---|---|
185.1 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Ionization energy determinations
Appearance energy determinations
De-protonation reactions
C10H7- + =
By formula: C10H7- + H+ = C10H8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 394.2 ± 1.2 | kcal/mol | Bran | Reed and Kass, 2000 | gas phase; B |
ΔrH° | 394.2 ± 1.2 | kcal/mol | TDEq | Meot-ner, Liebman, et al., 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B |
ΔrH° | 394.0 ± 5.0 | kcal/mol | CIDC | Lardin, Squires, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 385.6 ± 1.3 | kcal/mol | H-TS | Reed and Kass, 2000 | gas phase; B |
ΔrG° | 383.8 ± 1.2 | kcal/mol | TDEq | Meot-ner, Liebman, et al., 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B |
ΔrG° | 385.4 ± 5.1 | kcal/mol | H-TS | Lardin, Squires, et al., 2001 | gas phase; B |
C10H7- + =
By formula: C10H7- + H+ = C10H8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 395.5 ± 1.3 | kcal/mol | Bran | Reed and Kass, 2000 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 386.9 ± 1.4 | kcal/mol | H-TS | Reed and Kass, 2000 | gas phase; B |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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.
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [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]
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]
Barrow G.M., 1951
Barrow G.M.,
The thermodynamic properties of naphthalene,
J. Am. Chem. Soc., 1951, 73, 573-575. [all data]
McClellan A.L., 1955
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions S°solid,1 bar Entropy of solid at standard conditions (1 bar) Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume 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 ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔsubS Entropy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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