Mesitylene
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChIKey: AUHZEENZYGFFBQ-UHFFFAOYSA-N
- CAS Registry Number: 108-67-8
- 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. - Other names: Benzene, 1,3,5-trimethyl-; s-Trimethylbenzene; 1,3,5-Trimethylbenzene; sym-Trimethylbenzene; Fleet-X; TMB; UN 2325; 2,4,6-Trimethylbenzene; 3,5-Dimethyltoluene; NSC 9273; Trimethylbenzene; Trimethylbenzol; 1,3,5-trimethylbenzene (mesitylene); Trimethylbenzene (Related); Trimethylbenzol (Related)
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
S°gas | 92.09 ± 0.15 | cal/mol*K | N/A | Taylor R.D., 1955 |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
24.93 | 200. | Draeger, 1985 | Discrepancies with other statistically calculated values of S(T) and Cp(T) amount to 1, 2, and 3 J/mol*K for [ Thermodynamics Research Center, 1997], [ Pitzer K.S., 1943], and [ Taylor W.J., 1946], respectively. |
32.50 | 273.15 | ||
35.23 ± 0.1 | 298.15 | ||
35.44 | 300. | ||
46.30 | 400. | ||
56.07 | 500. | ||
64.34 | 600. | ||
71.27 | 700. | ||
77.13 | 800. | ||
82.10 | 900. | ||
86.33 | 1000. | ||
89.96 | 1100. | ||
93.09 | 1200. | ||
95.77 | 1300. | ||
98.09 | 1400. | ||
100.1 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
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 |
---|---|---|---|---|---|
ΔcH°liquid | -1241.19 ± 0.31 | kcal/mol | Ccb | Johnson, Prosen, et al., 1945 | Corresponding ΔfHºliquid = -15.16 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -1243.5 | kcal/mol | Ccb | Richards and Barry, 1915 | At 291 K; Corresponding ΔfHºliquid = -12.9 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 65.380 | cal/mol*K | N/A | Taylor and Kilpatrick, 1955 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
49.677 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
49.12 | 294.99 | Andolenko and Grigor'ev, 1979 | T = 295 to 424 K. Unsmoothed experimental datum given as 1.710 kJ/kg*K.; DH |
49.632 | 298.15 | Wilhelm, Faradjzadeh, et al., 1979 | DH |
49.6381 | 298.15 | Fortier and Benson, 1977 | DH |
49.35 | 298. | Recko, 1968 | T = 24 to 40°C. Equation only.; DH |
48.150 | 299.8 | Helfrey, Heiser, et al., 1955 | T = 80 to 220°F.; DH |
50.031 | 298.15 | Taylor and Kilpatrick, 1955 | T = 20 to 305 K.; DH |
50.91 | 298. | Kurbatov, 1947 | T = 15 to 155°C, mean Cp, five temperatures.; DH |
50.50 | 298. | von Reis, 1881 | T = 292 to 403 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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 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
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 | 437.8 ± 0.8 | K | AVG | N/A | Average of 48 out of 54 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 225. ± 8. | K | AVG | N/A | Average of 21 out of 22 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 228.42 | K | N/A | Taylor and Kilpatrick, 1955, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 639. ± 4. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.9 ± 0.4 | atm | N/A | Tsonopoulos and Ambrose, 1995 | |
Pc | 31.206 | atm | N/A | Kay and Pak, 1980 | Uncertainty assigned by TRC = 0.0031 atm; Visual, Table 2, mercury interface at room temperature.; TRC |
Pc | 32.12 | atm | N/A | Kay and Pak, 1980 | Uncertainty assigned by TRC = 0.0032 atm; Visual, Table 2, mercury interface at sample tempera; TRC |
Pc | 30.86 | atm | N/A | Ambrose, Broderick, et al., 1967 | Uncertainty assigned by TRC = 0.06 atm; TRC |
Pc | 32.17 | atm | N/A | Altschul, 1893 | Uncertainty assigned by TRC = 0.0968 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11.36 ± 0.02 | kcal/mol | AVG | N/A | Average of 8 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.0 ± 0.31 | 319. | MM | Wiberg and Waldron, 1991 | Based on data from 296. to 342. K.; AC |
10.4 | 363. | N/A | Park and Gmehling, 1989 | Based on data from 348. to 424. K.; AC |
11.9 | 264. | A | Stephenson and Malanowski, 1987 | Based on data from 249. to 356. K.; AC |
10.5 | 369. | A | Stephenson and Malanowski, 1987 | Based on data from 354. to 445. K. See also Forziati, Norris, et al., 1949.; AC |
11.4 | 286. | MM | Chickos, Hyman, et al., 1981 | Based on data from 273. to 299. K.; AC |
12.2 | 262. | RG | Hopke and Sears, 1948 | Based on data from 255. to 268. 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 |
---|---|---|---|---|
354.64 to 438.87 | 4.19356 | 1569.622 | -63.572 | Forziati, Norris, et al., 1949, 2 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.27 | 228.4 | Domalski and Hearing, 1996 | See also Radomska and Radomski, 1991.; AC |
2.27 | 228.4 | Radomska and Radomski, 1991 | AC |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.2741 | 228.42 | crystaline, I | liquid | Taylor and Kilpatrick, 1955 | Metastable melting points at 221.46 K and 223.35 K.; DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
9.955 | 228.42 | crystaline, I | liquid | Taylor and Kilpatrick, 1955 | Metastable; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 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
B - John E. Bartmess
RCD - Robert C. Dunbar
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: C3H9Si+ + C9H12 = (C3H9Si+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.0 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 35.2 | cal/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
14.6 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C9H12 = (C3H9Sn+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.0 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.8 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15.3 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: C9H13+ + C9H12 = (C9H13+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.4 | 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 |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.8 | 272. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + C9H12 = (C11H10+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.9 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.7 | cal/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: C6H7N+ + C9H12 = (C6H7N+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.3 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.6 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C9H12+ + C9H12 = (C9H12+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C9H12 + 3H2 = C9H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -46.88 ± 0.20 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1937 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -47.6 ± 0.2 kcal/mol; At 355 °K; ALS |
By formula: Cl- + C9H12 = (Cl- • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 4.50 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.5 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: H4N+ + C9H12 = (H4N+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.8 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.2 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: 2C9H12 + 6H2 = C9H18 + C9H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -47.3 ± 0.5 | kcal/mol | Eqk | Egan and Buss, 1959 | gas phase; At 480-571 K; ALS |
By formula: (Cr+ • C9H12) + C9H12 = (Cr+ • 2C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.7 ± 9.1 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
By formula: Cr+ + C9H12 = (Cr+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.1 ± 6.9 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
By formula: Ca+ + C9H12 = (Ca+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.3 | kcal/mol | RAK | Gapeev and Dunbar, 2000 | RCD |
By formula: Sr+ + C9H12 = (Sr+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.7 | kcal/mol | RAK | Gapeev and Dunbar, 2000 | RCD |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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)
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 C9H12+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.40 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 199.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 193.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
199.6 | 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 |
---|---|---|
193.3 | 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 |
---|---|---|---|
8.41 ± 0.01 | EQ | Lias and Ausloos, 1978 | LLK |
8.46 | CTS | Kobayashi, Kobayashi, et al., 1973 | LLK |
8.2 ± 0.1 | EI | Gilbert, Leach, et al., 1973 | LLK |
8.47 | CTS | Huttner and Fischer, 1967 | RDSH |
8.40 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
8.55 | CTS | Kinoshita, 1962 | RDSH |
8.39 ± 0.01 | PI | Price, Bralsford, et al., 1959 | RDSH |
8.41 ± 0.02 | PI | Vilesov and Terenin, 1957 | RDSH |
8.42 | PE | Howell, Goncalves, et al., 1984 | Vertical value; LBLHLM |
8.42 | PE | Cetinkaya, Lappert, et al., 1983 | Vertical value; LBLHLM |
8.45 | PE | Worley and Webb, 1980 | Vertical value; LLK |
8.45 ± 0.05 | PE | Gower, Kane-Maguire, et al., 1977 | Vertical value; LLK |
8.45 ± 0.05 | PE | Evans, Green, et al., 1974 | Vertical value; LLK |
8.65 ± 0.03 | PE | Klessinger, 1972 | Vertical value; LLK |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
B - John E. Bartmess
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: C3H9Si+ + C9H12 = (C3H9Si+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.0 | kcal/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 35.2 | cal/mol*K | N/A | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
14.6 | 468. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)(C6H6), Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C9H12 = (C3H9Sn+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.0 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.8 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15.3 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: C6H7N+ + C9H12 = (C6H7N+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.3 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.6 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C9H12+ + C9H12 = (C9H12+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C9H13+ + C9H12 = (C9H13+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.4 | 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 |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.8 | 272. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + C9H12 = (C11H10+ • C9H12)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.9 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.7 | cal/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: Ca+ + C9H12 = (Ca+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.3 | kcal/mol | RAK | Gapeev and Dunbar, 2000 | RCD |
By formula: Cl- + C9H12 = (Cl- • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 4.50 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.5 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: Cr+ + C9H12 = (Cr+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.1 ± 6.9 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
By formula: (Cr+ • C9H12) + C9H12 = (Cr+ • 2C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.7 ± 9.1 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
By formula: H4N+ + C9H12 = (H4N+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.8 | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.2 | cal/mol*K | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; M |
By formula: Sr+ + C9H12 = (Sr+ • C9H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.7 | kcal/mol | RAK | Gapeev and Dunbar, 2000 | RCD |
IR Spectrum
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, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); BECKMAN IR-7 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- VAPOR (25 MICROLITER AT 150 C); PERKIN-ELMER 180; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2-3 CM-1 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
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, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Taylor R.D., 1955
Taylor R.D.,
Entropy, heat capacity, and heats of transition of 1,3,5-trimethylbenzene,
J. Chem. Phys., 1955, 23, 1232-1235. [all data]
Draeger, 1985
Draeger, J.A.,
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Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction 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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