Tetrahydrofuran
- Formula: C4H8O
- Molecular weight: 72.1057
- IUPAC Standard InChIKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
- CAS Registry Number: 109-99-9
- 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: Furan, tetrahydro-; Butane α,δ-oxide; Butane, 1,4-epoxy-; Cyclotetramethylene oxide; Furanidine; Oxacyclopentane; Oxolane; Tetramethylene oxide; THF; Hydrofuran; Tetrahydrofuraan; Tetrahydrofuranne; Tetraidrofurano; NCI-C60560; Rcra waste number U213; UN 2056; Diethylene oxide; Dynasolve 150; Tetrahydrofurane; THF (tetrahydrofuran); NSC 57858
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Gas phase thermochemistry data
Go To: Top, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -184.2 ± 0.71 | kJ/mol | Cm | Pell and Pilcher, 1965 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -2533.2 ± 0.67 | kJ/mol | Cm | Pell and Pilcher, 1965 | Corresponding ΔfHºgas = -184.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 301.7 ± 1.7 | J/mol*K | N/A | Clegg G.A., 1968 | Other third-law entropy values at 298.15 K evaluated from calorimetric data are 299.1 J/mol*K [ Chao J., 1986] and 288(1) J/mol*K [ Lebedev B.V., 1978].; GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
38.32 | 50. | Dorofeeva O.V., 1992 | p=1 bar. Selected thermodynamic functions agree well with results of other statistical calculations [ Scott D.W., 1970, Chao J., 1986].; GT |
40.34 | 100. | ||
44.64 | 150. | ||
52.15 | 200. | ||
69.51 | 273.15 | ||
76.6 ± 1.0 | 298.15 | ||
77.18 | 300. | ||
107.07 | 400. | ||
134.43 | 500. | ||
157.48 | 600. | ||
176.67 | 700. | ||
192.76 | 800. | ||
206.36 | 900. | ||
217.92 | 1000. | ||
227.78 | 1100. | ||
236.22 | 1200. | ||
243.47 | 1300. | ||
249.71 | 1400. | ||
255.11 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
85.13 ± 0.17 | 328.15 | Hossenlopp I.A., 1981 | GT |
91.36 ± 0.18 | 349.15 | ||
106.12 ± 0.21 | 399.15 | ||
120.39 ± 0.24 | 449.15 | ||
133.68 ± 0.27 | 500.15 |
Reaction thermochemistry data
Go To: Top, Gas phase 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões
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: C4H9O+ + C4H8O = (C4H9O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 125. | kJ/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 136. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 122. | J/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 135. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 95.8 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
By formula: C4H11O+ + C4H8O = (C4H11O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 127. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 90.4 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
By formula: C5H11O+ + C4H8O = (C5H11O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 126. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 89.1 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
By formula: (C4H9O+ • C4H8O) + C4H8O = (C4H9O+ • 2C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32. | kJ/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 75. | J/mol*K | N/A | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H5NO2- + C4H8O = (C6H5NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 5.9 ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.9 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 12. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
12. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 12. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
12. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 15. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 8.8 ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.8 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C4H4O + 2H2 = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -151.1 ± 0.50 | kJ/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -153.3 ± 0.50 kJ/mol; At 355 °K; ALS |
By formula: Mg+ + C4H8O = (Mg+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 280. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
(solution) +
(solution) = C9H8O6W (solution) +
(solution)
By formula: C4H8O (solution) + C6O6W (solution) = C9H8O6W (solution) + CO (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.7 ± 4.2 | kJ/mol | PC | Nakashima and Adamson, 1982 | solvent: Tetrahydrofuran; MS |
C14H21MnO2 (solution) + (solution) = C11H13MnO3 (solution) +
(solution)
By formula: C14H21MnO2 (solution) + C4H8O (solution) = C11H13MnO3 (solution) + C7H16 (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -67.4 ± 5.9 | kJ/mol | PAC | Klassen, Selke, et al., 1990 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) = C9H8CrO6 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C4H8O (solution) = C9H8CrO6 (solution) + C7H16 (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -51.9 ± 5.0 | kJ/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
By formula: C4H6O + H2 = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -107.0 ± 1.3 | kJ/mol | Chyd | Allinger, Glaser, et al., 1981 | liquid phase; solvent: Hexane; ALS |
By formula: H2 + C4H6O = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -117.1 ± 1.3 | kJ/mol | Chyd | Allinger, Glaser, et al., 1981 | liquid phase; solvent: Hexane; ALS |
(solution) + C20H30Sm (solution) = C24H38OSm (solution)
By formula: C4H8O (solution) + C20H30Sm (solution) = C24H38OSm (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -30.5 ± 1.7 | kJ/mol | RSC | Nolan, Stern, et al., 1989 | solvent: Toluene; MS |
C24H38OSm (solution) + (solution) = C28H46O2Sm (solution)
By formula: C24H38OSm (solution) + C4H8O (solution) = C28H46O2Sm (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -20.5 ± 4.2 | kJ/mol | RSC | Nolan, Stern, et al., 1989 | solvent: Toluene; MS |
C24H39Si3U (solution) + (solution) = C28H47OSi3U (solution)
By formula: C24H39Si3U (solution) + C4H8O (solution) = C28H47OSi3U (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -41.0 ± 0.8 | kJ/mol | RSC | Schock, Seyam, et al., 1988 | solvent: Toluene; MS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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:
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
View reactions leading to C4H8O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.40 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 822.1 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 794.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.38 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
9.38 | PE | Behan, Dean, et al., 1976 | LLK |
9.41 | S | Doucet, Sauvageau, et al., 1972 | LLK |
9.42 ± 0.01 | S | Hernandez, 1963 | RDSH |
9.54 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.74 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
9.71 | PE | Gerson, Worley, et al., 1978 | Vertical value; LLK |
9.65 | PE | Schmidt and Schweig, 1974 | Vertical value; LLK |
9.53 | PE | Pignataro and Distefano, 1974 | Vertical value; LLK |
9.57 ± 0.02 | PE | Bain, Bunzli, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H2+ | 17.3 ± 0.3 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C2H3+ | 16.1 ± 0.3 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C2H3O+ | 12.8 ± 0.2 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C2H4O+ | 12.27 | C2H4 | EI | Collin and Conde-Caprace, 1966 | RDSH |
C2H5+ | 15.8 ± 0.2 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C3H3+ | 18.7 ± 0.6 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C3H4+ | 15.2 ± 0.3 | ? | EI | Gallegos and Kiser, 1962 | RDSH |
C3H5+ | 13.72 | ? | EI | Collin and Conde-Caprace, 1966 | RDSH |
C3H6+ | 11.54 | ? | EI | Collin and Conde-Caprace, 1966 | RDSH |
C4H7O+ | 10.44 | H | EI | Collin and Conde-Caprace, 1966 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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: C4H9O+ + C4H8O = (C4H9O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 125. | kJ/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 136. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 122. | J/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 135. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 95.8 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
By formula: (C4H9O+ • C4H8O) + C4H8O = (C4H9O+ • 2C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32. | kJ/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 75. | J/mol*K | N/A | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
By formula: C4H11O+ + C4H8O = (C4H11O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 127. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 90.4 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M |
By formula: C5H11O+ + C4H8O = (C5H11O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 126. | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | N/A | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 89.1 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, 86 KEE/CAS; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 12. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
12. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 12. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
12. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H5NO2- + C4H8O = (C6H5NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 8.8 ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.8 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 15. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 5.9 ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.9 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 13. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: Mg+ + C4H8O = (Mg+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 280. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
Gas Chromatography
Go To: Top, Gas phase thermochemistry 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 | C78, Branched paraffin | 130. | 609.9 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | C78, Branched paraffin | 130. | 609.8 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 611. | Dutoit, 1991 | Column length: 3.7 m |
Packed | SE-30 | 150. | 630. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | SE-30 | 100. | 626. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Apiezon L | 120. | 620. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 631. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 70. | 618. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | Apolane | 130. | 612.9 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Packed | Apolane | 190. | 623.2 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Packed | Silicon High Vacuum Grease (obsolete) | 170. | 640. | Jonas, Janák, et al., 1966 | H2 |
Packed | Silicon High Vacuum Grease (obsolete) | 170. | 640. | Janák, Jonas, et al., 1965 | H2, Celite |
Packed | Apiezon L | 130. | 631. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 618. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-1 | 617. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | SE-54 | 621. | Rembold, Wallner, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C |
Capillary | OV-101 | 609. | Yamaguchi and Shibamoto, 1979 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | OV-101 | 610. | Yamaguchi and Shibamoto, 1979 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 70. | 868. | Annino and Villalobos, 1999 | 31.3 m/0.53 mm/0.54 μm |
Packed | Carbowax 20M | 75. | 895. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Packed | PEG-2000 | 150. | 888. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | PEG-2000 | 152. | 907. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | PEG-2000 | 179. | 915. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | PEG-2000 | 180. | 900. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | PEG-2000 | 200. | 903. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-20 | 868. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | DB-Wax | 861. | Umano, Hagi, et al., 1994 | He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Capillary | Carbowax 20M | 866. | Yamaguchi and Shibamoto, 1979 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | Carbowax 20M | 867. | Yamaguchi and Shibamoto, 1979 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP Sil 8 CB | 632. | 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 | CP Sil 8 CB | 629. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 623. | Engel, Baty, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 854. | Alasalvar, Taylor, et al., 2005 | 60. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; Tend: 203. C |
Capillary | Supelcowax-10 | 857. | Elmore, Nisyrios, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 100. | 622. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 626. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 629. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 620. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | DB-1 | 60. | 620. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
Packed | Apieson L | 120. | 624. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Packed | DC-400 | 150. | 630. | Anderson, 1968 | Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5 MS | 614. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | VF-5 MS | 618. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | MDN-5 | 620. | van Loon, Linssen, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min |
Capillary | HP-5 | 633. | Jung, Wichmann, et al., 1999 | 25. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C |
Capillary | DB-1 | 615. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | SF-96 | 618. | Donetzhuber, Johansson, et al., 1976 | Nitrogen, 3. K/min, 130. C @ 40. min; Column length: 111. m; Column diameter: 0.76 mm; Initial hold: 8. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 619. | Farkas, Héberger, et al., 2004 | Program: not specified |
Capillary | SE-30 | 636. | Vinogradov, 2004 | Program: not specified |
Capillary | SPB-1 | 615. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | DB-5 | 624. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | SPB-1 | 615. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 638. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | DB-1 | 608. | Kawai, Ishida, et al., 1991 | 60. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | DB-1 | 612. | Kawai, Ishida, et al., 1991 | 60. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | CP Sil 8 CB | 629. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Capillary | SE-30 | 627. | P'yanova, Zvereva, et al., 1987 | Column length: 25. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | OV-1 | 638. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-Wax | 60. | 887. | Shimadzu, 2003, 2 | 50. m/0.32 mm/1. μm, He |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 829. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | SOLGel-Wax | 854. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) |
Capillary | Carbowax 20M | 898. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 872. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry 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.
Pell and Pilcher, 1965
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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy S°gas Entropy of gas at standard conditions T Temperature ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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