Thiophene
- Formula: C4H4S
- Molecular weight: 84.140
- IUPAC Standard InChIKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
- CAS Registry Number: 110-02-1
- 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: Thiacyclopentadiene; CP 34; Furan, thio-; Huile HSO; Huile H50; Thiaphene; Thiofuram; Thiofuran; Thiofurfuran; Thiole; Thiophen; Thiotetrole; Divinylene sulfide; USAF EK-1860; Thiofen; UN 2414; Hopkin's lactic acid reagent; NSC 405073
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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, 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 52.20 | kcal/mol | N/A | Zaheeruddin and Lodhi, 1991 | Value computed using ΔfHliquid° value of 183.0 kj/mol from Zaheeruddin and Lodhi, 1991 and ΔvapH° value of 35.4 kj/mol from Hubbard, Scott, et al., 1955.; DRB |
ΔfH°gas | 27.82 | kcal/mol | N/A | Sunner, 1963 | Value computed using ΔfHliquid° value of 81.0±0.6 kj/mol from Sunner, 1963 and ΔvapH° value of 35.4 kj/mol from Hubbard, Scott, et al., 1955.; DRB |
ΔfH°gas | 27.49 ± 0.24 | kcal/mol | Ccb | Hubbard, Scott, et al., 1955 | see Waddington, Knowlton, et al., 1949; ALS |
ΔfH°gas | 27.89 | kcal/mol | N/A | Moore, Renquist, et al., 1940 | Value computed using ΔfHliquid° value of 81.3±2.6 kj/mol from Moore, Renquist, et al., 1940 and ΔvapH° value of 35.4 kj/mol from Hubbard, Scott, et al., 1955.; DRB |
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, 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:
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°liquid | Ccb | Zaheeruddin and Lodhi, 1991 | uncertain value: 43.728 kcal/mol; Author's hf_SO2=-320.5 kJ/mol; ALS | ||
ΔfH°liquid | 19.35 ± 0.15 | kcal/mol | Ccr | Sunner, 1963 | Correction of Sunner, 1955; ALS |
ΔfH°liquid | 19.02 ± 0.25 | kcal/mol | Ccb | Hubbard, Scott, et al., 1955 | Reanalyzed by Cox and Pilcher, 1970, Original value = 19.20 ± 0.24 kcal/mol; see Waddington, Knowlton, et al., 1949; ALS |
ΔfH°liquid | 19.44 ± 0.61 | kcal/mol | Ccb | Moore, Renquist, et al., 1940 | Reanalyzed by Cox and Pilcher, 1970, Original value = 19.54 kcal/mol; hf_H2SO4=-135.01; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | Ccb | Zaheeruddin and Lodhi, 1991 | uncertain value: -633.172 kcal/mol; Author's hf_SO2=-320.5 kJ/mol; ALS | ||
ΔcH°liquid | -676.09 | kcal/mol | Ccr | Sunner, 1963 | Correction of Sunner, 1955; ALS |
ΔcH°liquid | -675.81 ± 0.22 | kcal/mol | Ccb | Hubbard, Scott, et al., 1955 | Reanalyzed by Cox and Pilcher, 1970, Original value = -675.55 ± 0.22 kcal/mol; see Waddington, Knowlton, et al., 1949; ALS |
ΔcH°liquid | -676.23 ± 0.60 | kcal/mol | Ccb | Moore, Renquist, et al., 1940 | Reanalyzed by Cox and Pilcher, 1970, Original value = -667.39 ± 0.60 kcal/mol; hf_H2SO4=-135.01; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 43.31 | cal/mol*K | N/A | Figuiere, Szwarc, et al., 1985 | DH |
S°liquid | 43.301 | cal/mol*K | N/A | Waddington, Knowlton, et al., 1949 | DH |
S°liquid | 42.21 | cal/mol*K | N/A | Jacobs and Parks, 1934 | Details of extrapolation below 90 K not given. Scatter in data for solid introduce uncertainty. Value good to about 4 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.254 | 298.14 | Figuiere, Szwarc, et al., 1985 | T = 13 to 300 K. Value is unsmoothed experimental datum.; DH |
29.601 | 297.45 | Waddington, Knowlton, et al., 1949 | T = 11 to 336 K. Value is unsmoothed experimental datum.; DH |
29.450 | 289.3 | Jacobs and Parks, 1934 | T = 93 to 294 K. Data for solid, 90 to 237 K, not given (table omitted, apparently). Value is unsmoothed experimental datum.; 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 357.3 ± 0.6 | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 234.93 | K | N/A | Goates, Ott, et al., 1973 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 234.94 | K | N/A | Timmermans and Hennaut-Roland, 1959 | Uncertainty assigned by TRC = 0.1 K; TRC |
Tfus | 233.15 | K | N/A | Timmermans and Mattaar, 1921 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 235.02 | K | N/A | Figuiere, Szwarc, et al., 1985, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 234.900 | K | N/A | Waddington, Knowlton, et al., 1949, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.08 K; TRC |
Ttriple | 234.95 | K | N/A | Waddington, Knowlton, et al., 1949, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC |
Ttriple | 233.7 | K | N/A | Jacobs and Parks, 1934, 2 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 579.4 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 579.4 | K | N/A | Cheng, McCoubrey, et al., 1962 | Uncertainty assigned by TRC = 0.3 K; Visual (5-cm 2-mm bore tubes) in nitrate-nitrite bath, TE or TH cal. vs NPL thermometer J.C.McCoubrey, A.R.Ubbelohde Trans. Faraday Soc. 1960,56,114; TRC |
Tc | 580. | K | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 56.25 | atm | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.6804 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.220 | l/mol | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.005 l/mol; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.315 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 8.27 | kcal/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 8.29 ± 0.008 | kcal/mol | V | Hubbard, Scott, et al., 1955 | see Waddington, Knowlton, et al., 1949; ALS |
ΔvapH° | 8.46 | kcal/mol | N/A | Hubbard, Scott, et al., 1955 | DRB |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.524 | 357.3 | N/A | Majer and Svoboda, 1985 | |
8.56 | 282. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 267. to 381. K.; AC |
8.32 | 348. | I | Eon, Pommier, et al., 1971 | Based on data from 333. to 373. K.; AC |
8.15 | 315. | EB | White, Barnard--Smith, et al., 1952 | Based on data from 300. to 366. K.; AC |
8.05 | 326. | N/A | Waddington, Knowlton, et al., 1949 | Based on data from 311. to 393. K.; AC |
8.03 ± 0.02 | 319. | C | Waddington, Knowlton, et al., 1949 | AC |
7.82 ± 0.02 | 336. | C | Waddington, Knowlton, et al., 1949 | AC |
7.53 ± 0.02 | 357. | C | Waddington, Knowlton, et al., 1949 | AC |
7.79 | 353. | N/A | Fawcett and Rasmussen, 1945 | Based on data from 344. to 363. K.; AC |
8.4 | 270. | N/A | Milazzo, 1944 | Based on data from 228. to 289. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
319. to 357. | 11.85 | 0.288 | 579.4 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|---|
333.4 to 373.5 | 5.06145 | 1790.319 | -2.805 | Eon, Pommier, et al., 1971 | Coefficents calculated by NIST from author's data. |
312.21 to 392.94 | 4.06787 | 1239.578 | -52.585 | Waddington, Knowlton, et al., 1949 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.2 | 213. | Stephenson and Malanowski, 1987 | Based on data from 195. to 228. K. See also Milazzo, 1956.; AC |
12. | 203. | Milazzo, 1944 | Based on data from 192. to 213. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.19 | 235.2 | Domalski and Hearing, 1996 | See also Figuiere, Szwarc, et al., 1985.; AC |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
90.76 | crystaline, V' | crystaline, IV' | Figuiere, Szwarc, et al., 1984 | Metastable transition.; DH |
139.2 | crystaline, IV' | crystaline, III' | Figuiere, Szwarc, et al., 1984 | Metastable transition.; DH |
112.35 | crystaline, V | crystaline, IV | Figuiere, Szwarc, et al., 1984 | DH |
138.5 | crystaline, IV | crystaline, III | Figuiere, Szwarc, et al., 1984 | DH |
170.70 | crystaline, III | crystaline, II | Figuiere, Szwarc, et al., 1984 | DH |
175.03 | crystaline, II | crystaline, I | Figuiere, Szwarc, et al., 1984 | DH |
235.03 | crystaline, I | liquid | Figuiere, Szwarc, et al., 1984 | DH |
111.3 | crystaline, V | crystaline, IV | Andre, Dworkin, et al., 1982 | DH |
136.8 | crystaline, IV | crystaline, III | Andre, Dworkin, et al., 1982 | DH |
170.5 | crystaline, III | crystaline, II | Andre, Dworkin, et al., 1982 | DH |
174.5 | crystaline, II | crystaline, I | Andre, Dworkin, et al., 1982 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.102 | 44. to 170. | crystaline, V | crystaline, III | Figuiere, Szwarc, et al., 1985 | DH |
0.1935 | 170.70 | crystaline, III | crystaline, II | Figuiere, Szwarc, et al., 1985 | DH |
0.4388 | 37. to 216. | crystaline, II' | crystaline, I | Figuiere, Szwarc, et al., 1985 | DH |
1.205 | 235.02 | crystaline, I | liquid | Figuiere, Szwarc, et al., 1985 | DH |
0.1524 | 171.6 | crystaline, II | crystaline, I | Waddington, Knowlton, et al., 1949 | Anomalous heat capacity 100 to 150 K. Apparently two second order transitions at about 112, 138 K, with small energies involved.; DH |
1.2156 | 234.95 | crystaline, I | liquid | Waddington, Knowlton, et al., 1949 | DH |
0.2890 | 171.1 | crystaline, II | crystaline, I | Jacobs and Parks, 1934 | DH |
1.187 | 233.7 | crystaline, I | liquid | Jacobs and Parks, 1934 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.96 | 44. to 170. | crystaline, V | crystaline, III | Figuiere, Szwarc, et al., 1985 | DH |
1.13 | 170.70 | crystaline, III | crystaline, II | Figuiere, Szwarc, et al., 1985 | DH |
3.59 | 37. to 216. | crystaline, II' | crystaline, I | Figuiere, Szwarc, et al., 1985 | DH |
5.122 | 235.02 | crystaline, I | liquid | Figuiere, Szwarc, et al., 1985 | DH |
0.889 | 171.6 | crystaline, II | crystaline, I | Waddington, Knowlton, et al., 1949 | Anomalous; DH |
5.174 | 234.95 | crystaline, I | liquid | Waddington, Knowlton, et al., 1949 | DH |
1.7 | 171.1 | crystaline, II | crystaline, I | Jacobs and Parks, 1934 | DH |
5.09 | 233.7 | crystaline, I | liquid | Jacobs and Parks, 1934 | 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, 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:
B - John E. Bartmess
M - 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. 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
C4H3S- + =
By formula: C4H3S- + H+ = C4H4S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 381.2 ± 3.1 | kcal/mol | G+TS | DePuy, Kass, et al., 1988 | gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 373.0 ± 3.0 | kcal/mol | IMRB | DePuy, Kass, et al., 1988 | gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B |
By formula: C4H4S+ + C4H4S = (C4H4S+ • C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.9 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.1 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
By formula: (C4H4S+ • C4H4S) + C4H4S = (C4H4S+ • 2C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; ΔrH<; M |
By formula: C4H5S+ + C4H4S = (C4H5S+ • C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; ΔrH<; M |
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, 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:
B - John E. Bartmess
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
LL - Sharon G. Lias and Joel F. Liebman
View reactions leading to C4H4S+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.86 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 194.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 187.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.85 | PE | Klasinc, Sabljic, et al., 1982 | LBLHLM |
8.85 | PE | Galasso, Klasinc, et al., 1981 | LLK |
9.0 ± 0.1 | CEMS | Tedder and Vidaud, 1980 | LLK |
8.87 ± 0.01 | PE | Butler and Baer, 1980 | LLK |
~8.8 | EI | Van Veen, 1976 | LLK |
8.80 ± 0.05 | EI | Thorstad and Undheim, 1974 | LLK |
8.90 | PE | Clark, Gleiter, et al., 1973 | LLK |
9.05 | CTS | Aloisi and Pignataro, 1973 | LLK |
8.874 ± 0.005 | S | DiLonardo, Galloni, et al., 1972 | LLK |
9.12 ± 0.05 | EI | Linda, Marino, et al., 1971 | LLK |
8.87 ± 0.01 | PE | Derrick, Asbrink, et al., 1971 | LLK |
8.86 ± 0.01 | PI | Potapov and Bazhenov, 1970 | RDSH |
8.80 ± 0.05 | PE | Baker, Betteridge, et al., 1970 | RDSH |
8.87 ± 0.05 | PE | Eland, 1969 | RDSH |
8.860 ± 0.005 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
8.95 ± 0.02 | S | Price and Walsh, 1941 | RDSH |
8.85 | PE | Bajic, Humski, et al., 1985 | Vertical value; LBLHLM |
8.90 | PE | Bock and Roth, 1983 | Vertical value; LBLHLM |
8.90 | PE | Mellink and Janssen, 1978 | Vertical value; LLK |
8.85 | PE | Bozic, Humski, et al., 1977 | Vertical value; LLK |
8.87 | PE | Schafer, Schweig, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHS+ | 13.0 ± 0.2 | C3H3 | CEMS | Tedder and Vidaud, 1980 | LLK |
CHS+ | 13.19 ± 0.04 | C3H3 | PE | Butler and Baer, 1980 | LLK |
CHS+ | 13.0 ± 0.2 | ? | EI | Khvostenko, 1962 | RDSH |
C2H2S+ | 12.5 ± 0.2 | C2H2 | CEMS | Tedder and Vidaud, 1980 | LLK |
C2H2S+ | 12.1 ± 0.1 | C2H2 | PE | Butler and Baer, 1980 | LLK |
C2H2S+ | 10.8 ± 0.2 | ? | EI | Khvostenko, 1962 | RDSH |
C3HS+ | 12.95 ± 0.05 | CH3 | PE | Butler and Baer, 1980 | LLK |
C3H3+ | 13.0 ± 0.2 | CHS | CEMS | Tedder and Vidaud, 1980 | LLK |
C3H3+ | 13.06 ± 0.05 | CHS | PE | Butler and Baer, 1980 | LLK |
C3H3+ | 12.8 ± 0.2 | ? | EI | Khvostenko, 1962 | RDSH |
C4H3S+ | 12.93 ± 0.07 | H | PE | Butler and Baer, 1980 | LLK |
S+ | 20.0 ± 0.5 | ? | EI | Stepanov, Perov, et al., 1988 | LL |
De-protonation reactions
C4H3S- + =
By formula: C4H3S- + H+ = C4H4S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 381.2 ± 3.1 | kcal/mol | G+TS | DePuy, Kass, et al., 1988 | gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 373.0 ± 3.0 | kcal/mol | IMRB | DePuy, Kass, et al., 1988 | gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B |
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, 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: 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: C4H4S+ + C4H4S = (C4H4S+ • C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.9 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.1 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
By formula: (C4H4S+ • C4H4S) + C4H4S = (C4H4S+ • 2C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; ΔrH< |
By formula: C4H5S+ + C4H4S = (C4H5S+ • C4H4S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.5 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; ΔrH< |
Gas Chromatography
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 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 |
---|---|---|---|---|---|
Packed | Apiezon L | 160. | 694. | Kurbatova, Finkelstein, et al., 2004 | Chromaton N-AW; Column length: 1. m; Large deviations from similar measurements |
Capillary | DB-5 | 100. | 686.1 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
Capillary | DB-5 | 120. | 700.0 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
Capillary | DB-5 | 60. | 674.6 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
Capillary | DB-5 | 80. | 679.6 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
Packed | C78, Branched paraffin | 130. | 685.3 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Capillary | SPB-1 | 100. | 668. | Misharina, Beletsky, et al., 1994 | 60. m/0.32 mm/0.25 μm |
Capillary | SE-30 | 100. | 668. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He |
Capillary | OV-101 | 100. | 668. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He |
Packed | C78, Branched paraffin | 130. | 683.0 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 686. | Dutoit, 1991 | Column length: 3.7 m |
Packed | Apiezon M | 130. | 694. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
Packed | Apiezon M | 60. | 675. | Mikhailova, Gren, et al., 1985 | Chromosorb WAW; Column length: 2.1 m |
Packed | Apiezon M | 130. | 694. | Golovnya, Garbuzov, et al., 1978 | Chromosorb W, AW/DMS; Column length: 2.1 m |
Packed | Apolane | 70. | 664.6 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Capillary | Squalane | 60. | 641. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 648. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Apiezon L | 120. | 693. | Agr, Tesaric, et al., 1973 | |
Capillary | Squalane | 120. | 644. | Agr, Tesaric, et al., 1973 | |
Capillary | Squalane | 86. | 632. | Agr, Tesaric, et al., 1973 | |
Capillary | Squalane | 120. | 644. | Agrawal, Tesarík, et al., 1972 | N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | Squalane | 86. | 632. | Agrawal, Tesarík, et al., 1972 | N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | Apiezon L | 120. | 693. | Agrawal, Tesarík, et al., 1972 | N2; Column length: 100. m; Column diameter: 0.3 mm |
Packed | DC-200 | 120. | 670. | Reymond, Mueggler-Chavan, et al., 1966 | Celite; Column length: 4. m |
Packed | DC-200 | 100. | 671. | Rohrschneider, 1966 | Column length: 4. m |
Packed | Squalane | 100. | 652. | Rohrschneider, 1966 | Column length: 5. m |
Packed | Apiezon L | 100. | 690. | Rohrschneider, 1966 | Column length: 5. m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 160. | 1054. | Kurbatova, Finkelstein, et al., 2004 | Chromaton N-AW; Column length: 1. m |
Capillary | Carbowax 40M | 100. | 1039. | Golovnya, Misharina, et al., 1992 | 50. m/0.32 mm/0.25 μm, He |
Packed | Carbowax 20M | 100. | 1046. | Rohrschneider, 1966 | Column length: 2. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1023. | Shimoda and Shibamoto, 1990 | He, 40. C @ 6. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 190. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 672. | Methven L., Tsoukka M., et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min |
Capillary | Mega 5MS | 703. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | CP Sil 8 CB | 673. | Elmore, Campo, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Capillary | BPX-5 | 665. | Ames, Guy, et al., 2001 | 50. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min |
Capillary | BPX-5 | 665. | Ames, Guy, et al., 2001 | 50. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min |
Capillary | DB-1 | 649. | Kim, 2001 | 60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 220. C |
Capillary | CP Sil 8 CB | 671. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Capillary | SPB-1 | 658. | Misharina, Beletsky, et al., 1994 | 60. m/0.32 mm/0.25 μm, 8. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | OV-101 | 668. | Misharina, Golovnya, et al., 1993 | 50. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | OV-101 | 648. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | DB-1 | 650. | Zhang and Ho, 1991 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Capillary | DB-1 | 646. | Zhang and Ho, 1989 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Capillary | DB-1 | 648. | Zhang, Chien, et al., 1988 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 661. | Klesk, Qian, et al., 2004 | 30. m/0.32 mm/1. μm, He; Program: 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) |
Capillary | DB-5 | 661. | Klesk and Qian, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min) |
Capillary | CP-Sil 8CB-MS | 626. | Elmore, Mottram, et al., 2000, 2 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
Capillary | DB-5 | 636. | Parker, Hassell, et al., 2000 | 50. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1017. | Kim, 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min |
Capillary | DB-Wax | 1023. | Chung, Eiserich, et al., 1994 | He, 60. C @ 4. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm |
Capillary | Carbowax 40M | 1028. | Golovnya, Misharina, et al., 1992 | 50. m/0.32 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1022. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Capillary | CP-Wax 52CB | 1028. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Capillary | Stabilwax | 1034. | Klesk, Qian, et al., 2004 | 30. m/0.32 mm/1. μm, He; Program: 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) |
Capillary | Stabilwax | 1030. | Klesk and Qian, 2003 | 30. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 100. | 686. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 60. | 675. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 80. | 680. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
Packed | Apiezon L | 100. | 693. | Kavan, 1973 | Column length: 3.2 m |
Packed | Polydimethyl siloxane | 110. | 655. | Ferrand, 1962 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PONA | 648. | Yang, Wang, et al., 2004 | 50. m/0.20 mm/0.50 μm, N2, 2. K/min; Tstart: 35. C; Tend: 170. C |
Capillary | PONA | 646. | Yang, Wang, et al., 2003 | 50. m/0.20 mm/0.50 μm, 2. K/min; Tstart: 30. C; Tend: 150. C |
Capillary | PONA | 647. | Yang, Yang, et al., 2003 | 50. m/0.20 mm/0.50 μm, Helium, 2. K/min; Tstart: 30. C; Tend: 170. C |
Capillary | Methyl Silicone | 643.23 | Baraldi, Rapparini, et al., 1999 | 60. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | DB-1 | 685. | Tai and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C |
Capillary | OV-101 | 650. | Egolf and Jurs, 1993 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Capillary | DB-5 | 677. | Macku and Shibamoto, 1991 | He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C |
Capillary | CP-Sil 5 | 644. | Damste, van Dalen, et al., 1988 | 25. m/0.32 mm/0.45 μm, Helium, 0. C @ 5. min, 3. K/min; Tend: 300. C |
Capillary | CP-Sil 5 | 645. | Damste, van Dalen, et al., 1988 | 25. m/0.32 mm/0.45 μm, Helium, 0. C @ 5. min, 3. K/min; Tend: 300. C |
Capillary | CP Sil 5 CB | 644. | Damste, Kock-van Dalen, et al., 1988 | 25. m/0.32 mm/0.45 μm, He, 3. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | CP Sil 5 CB | 645. | Damste, Kock-van Dalen, et al., 1988 | 25. m/0.32 mm/0.45 μm, He, 3. K/min; Tstart: 50. C; Tend: 300. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 665. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
Capillary | SE-30 | 650. | Vinogradov, 2004 | Program: not specified |
Capillary | SPB-5 | 665. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | BPX-5 | 667. | Machiels, van Ruth, et al., 2003 | 60. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
Capillary | PONA | 647. | Yang, Wang, et al., 2003 | 50. m/0.20 mm/0.50 μm; Program: not specified |
Capillary | Apiezon L | 694. | Finkelstein, Kurbatova, et al., 2002 | Program: not specified |
Capillary | DB-5 MS | 680. | Luo and Agnew, 2001 | 30. m/0.25 mm/1.0 μm, Helium; Program: not specified |
Capillary | SPB-1 | 651. | Nedjma and Maujean, 1995 | 30. m/0.32 mm/4. μm, H2; Program: 35(1)-10 -> 55-25 ->250 |
Capillary | Methyl Silicone | 653. | Zenkevich and Kuznetsova, 1990 | Program: not specified |
Capillary | SE-30 | 665. | P'yanova, Zvereva, et al., 1987 | Column length: 25. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | OV-101 | 650. | Shibamoto, 1987 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 647. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Packed | Apiezon M | 700. | Golovnya, Misharina, et al., 1983 | N2, Chromosorb W AW/DMCS; Column length: 5.6 m; Program: 60C(7min), 100C(7min), 150C isothermal |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 1010. | Puvipirom and Chaisei, 2012 | 15. m/0.32 mm/0.50 μm, Helium, 3. K/min; Tstart: 40. C; Tend: 250. C |
Capillary | FFAP | 1024. | Budryn, Nebesny, et al., 2011 | 30. m/0.32 mm/0.50 μm, Nitrogen, 35. C @ 5. min, 4. K/min, 250. C @ 45. min |
Capillary | FFAP | 1024. | Nebesny, Budryn, et al., 2007 | 30. m/0.32 mm/0.5 μm, N2, 35. C @ 5. min, 4. K/min, 320. C @ 45. min |
Capillary | TC-Wax | 1026. | Ishikawa, Ito, et al., 2004 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 8. min, 3. K/min; Tend: 230. C |
Capillary | HP-Wax | 1021. | Sanz, Maeztu, et al., 2002 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | HP-Wax | 1021. | Maeztu, Sanz, et al., 2001 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | HP-Wax | 1021. | Sanz, Ansorena, et al., 2001 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | DB-Wax | 1041. | Schlüter, Steinhart, et al., 1999 | 60. m/0.32 mm/0.5 μm, He, 34. C @ 3. min, 5. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 995. | Schlüter, Steinhart, et al., 1999 | 60. m/0.32 mm/0.25 μm, He, 34. C @ 3. min, 5. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 1022. | Umano, Hagi, et al., 1995 | He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Capillary | Carbowax 20M | 1035. | Egolf and Jurs, 1993 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Capillary | Carbowax 20M | 1032. | Shibamoto and Russell, 1977 | 1. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C |
Capillary | Carbowax 20M | 1034. | Shibamoto and Russell, 1977 | 1. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C |
Capillary | Carbowax 20M | 1032. | Shibamoto and Russell, 1976 | N2, 1. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C |
Capillary | Carbowax 20M | 1035. | Shibamoto and Russell, 1976 | N2, 1. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1035. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 1054. | Finkelstein, Kurbatova, et al., 2002 | Program: not specified |
Capillary | DB-Wax | 1022. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | DB-Wax | 1025. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1018. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
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, 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
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- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition Vc Critical volume ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation 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 ΔsubH Enthalpy of sublimation 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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