Phenanthrene
- Formula: C14H10
- Molecular weight: 178.2292
- IUPAC Standard InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
- CAS Registry Number: 85-01-8
- 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: Phenanthren; Phenanthrin; Phenantrin
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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 | 48.33 ± 0.55 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°gas | 48.1 ± 1.1 | kcal/mol | Ccb | Steele, Chirico, et al., 1990 | Δ Hfusion = 15.96±0.05 kJ/mol; ALS |
ΔfH°gas | 49.5 ± 1.1 | kcal/mol | Ccb | Coleman and Pilcher, 1966 | Author was aware that data differs from previously reported values; ALS |
ΔfH°gas | 48.71 | kcal/mol | N/A | Bender and Farber, 1952 | Value computed using ΔfHsolid° value of 113.0 kj/mol from Bender and Farber, 1952 and ΔsubH° value of 90.8 kj/mol from Bender and Farber, 1952.; DRB |
ΔfH°gas | 39.10 | kcal/mol | N/A | Richardson and Parks, 1939 | Value computed using ΔfHsolid° value of 72.8±2.6 kj/mol from Richardson and Parks, 1939 and ΔsubH° value of 90.8 kj/mol from Richardson and Parks, 1939.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.883 | 50. | Dorofeeva O.V., 1988 | These functions are also reproduced in the reference book [ Frenkel M., 1994]. Recommended values of S(T) and Cp(T) agree with those calculated by [ Kudchadker S.A., 1979] within 1.3 J/mol*K.; GT |
14.87 | 100. | ||
21.20 | 150. | ||
28.578 | 200. | ||
40.325 | 273.15 | ||
44.37 ± 0.24 | 298.15 | ||
44.673 | 300. | ||
59.852 | 400. | ||
72.514 | 500. | ||
82.636 | 600. | ||
90.729 | 700. | ||
97.290 | 800. | ||
102.69 | 900. | ||
107.18 | 1000. | ||
110.97 | 1100. | ||
114.17 | 1200. | ||
116.90 | 1300. | ||
119.23 | 1400. | ||
121.25 | 1500. |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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 | 609.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 613.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 605.15 | K | N/A | Kirby, 1921 | Uncertainty assigned by TRC = 5. K; TRC |
Tboil | 601.15 | K | N/A | Kirby, 1921 | Uncertainty assigned by TRC = 3. K; TRC |
Tboil | 613.15 | K | N/A | Beilstein, 1919 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 372. ± 2. | K | AVG | N/A | Average of 32 out of 35 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 372.38 | K | N/A | Finke, Messerly, et al., 1977 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; C3 - C2 and C2 - C1 are second order transitions; TRC |
Ttriple | 372.38 | K | N/A | Osborn and Douslin, 1975 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 869. ± 1. | K | N/A | Tsonopoulos and Ambrose, 1995 | |
Tc | 869.3 | K | N/A | Cheng, 1963 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 18.8 | kcal/mol | CGC | Zhao, Unhannanant, et al., 2008 | AC |
ΔvapH° | 18.9 ± 0.29 | kcal/mol | GC | Haftka, Parsons, et al., 2006 | Based on data from 413. to 483. K.; AC |
ΔvapH° | 18.8 | kcal/mol | CGC | Chickos, Hesse, et al., 1998 | AC |
ΔvapH° | 18.8 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 403. to 453. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 21.7 ± 0.7 | kcal/mol | AVG | N/A | Average of 12 values; Individual data points |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
485.7 | 0.016 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
20.851 | 350. | N/A | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
17.3 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K.; AC |
17.0 | 398. | GC | Hinckley, Bidleman, et al., 1990 | Based on data from 343. to 453. K.; AC |
13.9 | 406. | A | Stephenson and Malanowski, 1987 | Based on data from 391. to 613. K.; AC |
16.6 | 388. | A | Stephenson and Malanowski, 1987 | Based on data from 373. to 423. K. See also Osborn and Douslin, 1975, 2.; AC |
17.0 | 372. | N/A | Finke, Messerly, et al., 1977, 2 | AC |
16.7 | 390. | N/A | Finke, Messerly, et al., 1977, 2 | AC |
16.1 | 420. | N/A | Finke, Messerly, et al., 1977, 2 | AC |
13.7 | 548. | I | Mortimer and Murphy, 1923 | Based on data from 476. to 620. K.; AC |
14.6 | 491. | I | Mortimer and Murphy, 1923 | Based on data from 476. to 620. K. See also Boublik, Fried, et al., 1984.; AC |
14.2 | 560. | I | NELSON and SENSEMAN, 1922 | Based on data from 505. to 614. K.; AC |
14.6 | 520. | I | NELSON and SENSEMAN, 1922 | Based on data from 505. to 614. K. See also Boublik, Fried, et al., 1984.; AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
59.58 | 350. | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
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 |
---|---|---|---|---|---|
373. to 423. | 4.51351 | 2428.448 | -70.96 | Osborn and Douslin, 1975, 2 | Coefficents calculated by NIST from author's data. |
476.8 to 619.9 | 4.6837 | 2673.32 | -40.7 | Mortimer and Murphy, 1923 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
21.726 | 298.15 | N/A | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
21.9 ± 0.1 | 323. | ME | Ribeiro da Silva, Monte, et al., 2006 | Based on data from 313. to 333. K.; AC |
22.7 ± 1.1 | 318. | ME | Oja and Suuberg, 1998 | Based on data from 303. to 333. K.; AC |
21.2 | 383. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 453. K.; AC |
20.8 ± 0.26 | 350. | DSC | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | AC |
23.0 | 335. | GS | SATO, INOMATA, et al., 1986 | Based on data from 323. to 348. K.; AC |
20. ± 0.5 | 340. | TE | Ferro, Imperatori, et al., 1983 | Based on data from 317. to 362. K.; AC |
22.7 ± 0.1 | 303. | GS | Sonnefeld, Zoller, et al., 1983 | Based on data from 283. to 323. K.; AC |
20.8 | 345. | GS | Macknick and Prausnitz, 1979 | Based on data from 325. to 364. K.; AC |
20.8 | 372. | B | Osborn and Douslin, 1975, 2 | AC |
20.1 ± 0.60 | 297. | TE | Budurov, 1960 | Based on data from 279. to 315. K.; AC |
22.9 | 303. | N/A | Hoyer and Peperle, 1958 | Based on data from 273. to 333. K. See also Cox and Pilcher, 1970.; AC |
22.90 ± 0.70 | 213. | V | Hoyer and Peperle, 1958, 2 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 22.2 kcal/mol; ALS |
20.7 | 310. to 323. | N/A | Bradley and Cleasby, 1953 | See also Cox and Pilcher, 1970.; AC |
20.700 | 309.7 | V | Bradley and Cleasby, 1953, 2 | ALS |
21.7 ± 0.29 | 315. | ME | Inokuchi, Shiba, et al., 1952 | AC |
19.5 | 323. | ME | Inokuchi, 1951 | AC |
20.1 | 293. | V | Magnus, Hartmann, et al., 1951 | ALS |
20.1 ± 0.2 | 313. | N/A | Wolf and Weghofer, 1938 | AC |
20.1 ± 0.2 | 323. | V | Wolf and Weghofer, 1938, 2 | ALS |
Entropy of sublimation
ΔsubS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
72.87 | 298.15 | Torres-Gomez, Barreiro-Rodriguez, et al., 1988 | DH |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
3.7572 | 373.81 | N/A | Sabbah and El Watik, 1992 | DH |
4.4520 | (373.) | N/A | Rai, Singh, et al., 1987 | DH |
4.3021 | 373.2 | N/A | Rastogi and Bassi, 1964 | DH |
3.97 | 367.6 | DSC | Rojas and Orozco, 2003 | Based on data from 353. to 383. K.; AC |
3.87 | 372.9 | DSC | Lisicki and Jamróz, 2000 | AC |
3.934 | 372.4 | N/A | Domalski and Hearing, 1996 | AC |
4.0989 | 371.4 | N/A | Eibert, 1944 | DH |
4.0961 | 371.7 | N/A | Schmidt, 1941 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.9 | (373.) | Rai, Singh, et al., 1987 | DH |
11.5 | 373.2 | Rastogi and Bassi, 1964 | DH |
11.0 | 371.4 | Eibert, 1944 | DH |
11.0 | 371.7 | Schmidt, 1941 | DH |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
~270. | crystaline, III | crystaline, II | Finke, Messerly, et al., 1977, 2 | Second-order glass-type transition.; DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.2390 | 332.2 | crystaline, II | crystaline, I | Petropavlov, Tsygankova, et al., 1988 | DH |
0.0521 | 347.5 | crystaline, II | crystaline, I | Finke, Messerly, et al., 1977, 2 | Lambda transition.; DH |
3.93470 | 372.38 | crystaline, I | liquid | Finke, Messerly, et al., 1977, 2 | DH |
0.6214 | 342. | crystaline, II | crystaline, I | Ueberreiter and Orthmann, 1950 | DH |
4.4503 | 373. | crystaline, I | liquid | Ueberreiter and Orthmann, 1950 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.72 | 332.2 | crystaline, II | crystaline, I | Petropavlov, Tsygankova, et al., 1988 | DH |
0.15 | 347.5 | crystaline, II | crystaline, I | Finke, Messerly, et al., 1977, 2 | Lambda; DH |
10.57 | 372.38 | crystaline, I | liquid | Finke, Messerly, et al., 1977, 2 | DH |
1.8 | 342. | crystaline, II | crystaline, I | Ueberreiter and Orthmann, 1950 | DH |
11.9 | 373. | crystaline, I | liquid | Ueberreiter and Orthmann, 1950 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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:
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
By formula: C14H10+ + C14H10 = (C14H10+ • C14H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.8 | 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 |
---|---|---|---|---|
8.8 | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C14H11+ + C14H10 = (C14H11+ • C14H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.7 | 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 |
---|---|---|---|---|
6.7 | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: 7H2 + C14H10 = C14H24
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -135. | kcal/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: 2H2 + C14H10 = C14H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -30. | kcal/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: 4H2 + C14H10 = C14H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -60. | kcal/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: H2 + C14H10 = C14H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -12. | kcal/mol | Eqk | Frye, 1962 | gas phase; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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:
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to C14H10+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 7.891 ± 0.001 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 197.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 190.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
-0.01 ± 0.040 | LPES | Tschurl, Boesl, et al., 2006 | Extrapolated from EAs of (H2O)n..phenanthrene-.; B |
<0.269 ± 0.035 | ECD | Wojnarovits and Foldiak, 1981 | EA is an upper limit: Chen and Wentworth, 1989. G3MP2B3 calculations indicate an EA of ca. -0.05 eV, unbound anion; B |
0.3070 ± 0.0070 | ECD | Becker and Chen, 1966 | B |
0.2 | ECD | Wentworth and Becker, 1962 | B |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
196.0 | 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 |
---|---|---|
189.7 | 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
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H4+ | 29. ± 1. | ? | EI | Nounou, 1968 | RDSH |
C9H7+ | 23.9 ± 0.2 | ? | EI | Nounou, 1968 | RDSH |
C10H6+ | 20.8 ± 0.3 | 2C2H2 | EI | Nounou, 1968 | RDSH |
C10H6+ | 20.9 ± 0.3 | 2C2H2 | EI | Natalis and Franklin, 1965 | RDSH |
C11H7+ | 21.1 ± 0.2 | ? | EI | Nounou, 1968 | RDSH |
C11H7+ | 21.1 ± 0.3 | ? | EI | Natalis and Franklin, 1965 | RDSH |
C12H7+ | 18.8 ± 0.1 | ? | EI | Nounou, 1968 | RDSH |
C12H7+ | 19.63 ± 0.05 | ? | EI | Natalis and Franklin, 1965 | RDSH |
C12H8+ | 11.23 | C2H2 | EVAL | Gotkis, Oleinikova, et al., 1993 | T = 0K; LL |
C12H8+ | 14.46 | C2H2 | TRPI | Gotkis, Oleinikova, et al., 1993 | LL |
C12H8+ | 15.7 ± 0.2 | ? | EI | Nounou, 1968 | RDSH |
C12H8+ | 16.63 ± 0.05 | ? | EI | Natalis and Franklin, 1965 | RDSH |
C13H7+ | 20.0 ± 0.3 | ? | EI | Nounou, 1968 | RDSH |
C14H7+ | 18.2 ± 0.2 | H2+H | EI | Nounou, 1968 | RDSH |
C14H8+ | 16.2 ± 0.2 | H2 | EI | Nounou, 1968 | RDSH |
C14H8+ | 18.6 ± 0.1 | H2 | EI | Natalis and Franklin, 1965 | RDSH |
C14H9+ | 11.99 | H | EVAL | Gotkis, Oleinikova, et al., 1993 | T = 0K; LL |
C14H9+ | 14.88 | H | TRPI | Gotkis, Oleinikova, et al., 1993 | LL |
C14H9+ | 15.5 ± 0.1 | H | EI | Nounou, 1968 | RDSH |
C14H9+ | 16.3 ± 0.1 | H | EI | Natalis and Franklin, 1965 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, UV/Visible spectrum, Gas Chromatography, 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
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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 | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 113931 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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Download spectrum in JCAMP-DX format.
Source | Ramart-Lucas, Matti, et al., 1948 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 669 |
Instrument | n.i.g. |
Melting point | 99.2 |
Boiling point | 340 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 150. | 1730. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
Capillary | OV-1 | 160. | 1745. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
Capillary | SE-30 | 180. | 1765. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 175. | 1761. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Packed | SE-30 | 150. | 1724. | Pacakova, Miller, et al., 1971 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | CP-Wax | 240. | 2722. | Hanai and Hong, 1989 | 25. m/0.25 mm/0.22 μm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1778.6 | Zeng, Zhao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
Capillary | HP-5MS | 1775. | Zhao C.X., Li, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
Capillary | HP-5MS | 1759.6 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 80. C; Tend: 290. C |
Capillary | HP-5MS | 1778.4 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 290. C |
Capillary | HP-5MS | 1790.1 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 80. C; Tend: 290. C |
Capillary | DB-5 | 1776.3 | 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 | 1776.3 | 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 | 1756.9 | 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 | 1776.3 | 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 | 1789.2 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | OV-1 | 1769.7 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Capillary | OV-1 | 1791.2 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Capillary | HP-5MS | 1797. | Nahir, 1999 | 30. m/0.25 mm/0.25 μm, 10. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | OV-1 | 1759.3 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 1756.9 | 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 | 1776.3 | 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 | 1789.2 | 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 | 1776.3 | 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 | 1776.3 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
Capillary | DB-5 | 1794. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Capillary | SE-30 | 1791. | Korhonen and Lind, 1985 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C |
Capillary | SE-30 | 1776. | Korhonen and Lind, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 140. C; Tend: 320. C |
Capillary | SE-52 | 1742. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 33.3 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1730. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1739. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1739. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1739. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1739. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1740. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1753. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1753. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1753. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1753. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1754. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1756. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1757. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1761. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1763. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1768. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 16.6 m; Column diameter: 0.50 mm; Tend: 320. C |
Capillary | SE-52 | 1744.7 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | SE-52 | 1734.95 | Lee, Vassilaros, et al., 1979 | 12. m/0.28 mm/0.17 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | SE-52 | 1741. | Carugno and Rossi, 1967 | N2, 1.8 K/min; Column length: 65. m; Column diameter: 0.3 mm; Tstart: 100. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1744.37 | Dimitriou-Christidis, Harris, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 60C => 7C/min => 225C => 15C/min => 300C(11.43min) |
Capillary | HP-5 | 1784.21 | Dimitriou-Christidis, Harris, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 60C => 7C/min => 225C => 15C/min => 300C(11.43min) |
Capillary | OV-101 | 1724. | Yasuhara, Shiraishi, et al., 1997 | 15. m/0.25 mm/0.25 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
Capillary | 5 % Phenyl methyl siloxane | 1761. | Yasuhara, Shiraishi, et al., 1997 | 25. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
Capillary | Methyl Silicone | 1749. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
Packed | SE-30 | 1729. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SE-30 | 200. | 1792. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Packed | OV-1 | 170. | 1775. | Nicoud, Balavoine, et al., 1972 | Nitrogen, Gas-Chrom Q |
Packed | OV-1 | 170. | 1775. | Nicoud, Moradpour, et al., 1972 | Nitrogen, Gas-Chrom Q (60-80 mesh); Column length: 4. m |
Packed | Polydimethyl siloxane | 183. | 1749. | Ferrand, 1962 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1784. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
Capillary | HP-5 MS | 1784. | Radulovic, Dordevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
Capillary | HP-5 MS | 1775. | Zhao, Zeng, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 50. C; Tend: 280. C |
Capillary | DB-5 | 1784. | Grung, Lichtenthaler, et al., 2007 | 30. m/0.25 mm/0.25 μm, 5. K/min, 280. C @ 10. min; Tstart: 40. C |
Capillary | OV-1 | 1752. | Asif and Fazeelat, 2006 | Nitrogen, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 290. C |
Capillary | HP-5 | 1760. | Miyazawa and Kawata, 2006 | 30. m/0.32 mm/0.25 μm, Helium, 4. K/min, 240. C @ 5. min; Tstart: 40. C |
Capillary | HP-5 | 1784.7 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | HP-5 | 1776. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1777. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1779. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1780. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1781. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1782. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1792. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | HP-5 | 1793. | Miao and Wu, 1999 | 30. m/0.32 mm/0.25 μm, 50. C @ 2. min, 5. K/min; Tend: 310. C |
Capillary | SE-54 | 1769. | Ding, Deng, et al., 1998 | 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. C |
Capillary | Ultra-1 | 1751. | Elizalde-González, Hutfliess, et al., 1996 | 50. m/0.2 mm/0.33 μm, H2, 3. K/min, 300. C @ 35. min; Tstart: 60. C |
Capillary | PB-1 | 1744. | Andersson and Weis, 1994 | 50. m/0.32 mm/0.2 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
Capillary | DB-5 | 1744. | Andersson and Weis, 1994 | 30. m/0.32 mm/0.25 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min |
Capillary | SE-54 | 1767. | Harland, Cumming, et al., 1986 | He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | DB-5 | 1772. | Quilliam, Lant, et al., 1985 | 30. m/0.32 mm/0.1 μm, He, 10. K/min; Tstart: 60. C; Tend: 290. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TR-5 MS | 1741. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
Capillary | TR-5 MS | 1752. | Kurashov, Krylova, et al., 2013 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 mion) 15 0C/min -> 240 0C (10 min) |
Capillary | RTX-5 MS | 1784. | Nadaf, Halimi, et al., 2012 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (6 min) 5 0C/min -> 150 0C 10 0C/min -> 280 0C (3 min) |
Capillary | HP-5MS | 1780. | Vichi, Pizzale, et al., 2005 | 30. m/0.25 mm/0.25 μm; Program: 40C(3min) => 4C/min => 75C => 8C/min => 250C |
Capillary | SE-54 | 1768. | Ding, Deng, et al., 1998 | Column length: 25. m; Column diameter: 0.31 mm; Program: not specified |
Capillary | SE-54 | 1770. | Ding, Deng, et al., 1998 | Column length: 25. m; Column diameter: 0.31 mm; Program: not specified |
Capillary | Methyl Silicone | 1755. | Oda, Yasuhara, et al., 1998 | 25. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 20 0C/min -> 160 0C 5 0C/min -> 210 0C 10 0C/min -> 300 0C |
Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1794. | Geldon, 1989 | Program: not specified |
Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1797. | Geldon, 1989 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1747. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1786. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Other | Methyl Silicone | 1786. | Ardrey and Moffat, 1981 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 2723. | Vichi, Pizzale, et al., 2005 | 30. m/0.25 mm/0.25 μm; Program: 40C(3min) => 4C/min => 75C => 8C/min => 250C |
Capillary | DB-Wax | 2712. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas EA Electron affinity IE (evaluated) Recommended ionization energy T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas 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 ΔsubS Entropy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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