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, 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 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 | -44.03 ± 0.17 | kcal/mol | Cm | Pell and Pilcher, 1965 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -605.44 ± 0.16 | kcal/mol | Cm | Pell and Pilcher, 1965 | Corresponding ΔfHºgas = -44.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 72.11 ± 0.41 | cal/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 (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.159 | 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 |
9.641 | 100. | ||
10.67 | 150. | ||
12.46 | 200. | ||
16.61 | 273.15 | ||
18.32 ± 0.24 | 298.15 | ||
18.45 | 300. | ||
25.590 | 400. | ||
32.130 | 500. | ||
37.639 | 600. | ||
42.225 | 700. | ||
46.071 | 800. | ||
49.321 | 900. | ||
52.084 | 1000. | ||
54.441 | 1100. | ||
56.458 | 1200. | ||
58.191 | 1300. | ||
59.682 | 1400. | ||
60.973 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
20.35 ± 0.041 | 328.15 | Hossenlopp I.A., 1981 | GT |
21.84 ± 0.043 | 349.15 | ||
25.363 ± 0.050 | 399.15 | ||
28.774 ± 0.057 | 449.15 | ||
31.950 ± 0.065 | 500.15 |
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 | -598.90 ± 0.50 | kcal/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -598.8 ± 0.5 kcal/mol; Corresponding ΔfHºliquid = -50.56 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -597.80 ± 0.20 | kcal/mol | Ccb | Skuratov, Strepikheev, et al., 1957 | Reanalyzed by Cox and Pilcher, 1970, Original value = -598.0 ± 0.1 kcal/mol; Combustion at 293 K; Corresponding ΔfHºliquid = -51.66 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 48.71 | cal/mol*K | N/A | Lebedev, Lityagov, et al., 1979 | DH |
S°liquid | 48.73 | cal/mol*K | N/A | Lebedev, Rabinovich, et al., 1978 | DH |
S°liquid | 48.73 | cal/mol*K | N/A | Lebedev and Lityagov, 1977 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.66 | 298.15 | Costas and Patterson, 1985 | T = 283.15, 298.15, 313.15 K.; DH |
29.66 | 298.15 | Costas and Patterson, 1985, 2 | DH |
29.379 | 298.15 | Inglese, Castagnolo, et al., 1981 | DH |
29.532 | 298.15 | Kiyohara, D'Arcy, et al., 1979 | DH |
29.61 | 298.15 | Lebedev, Rabinovich, et al., 1978 | T = 8 to 322 K.; DH |
29.61 | 298.15 | Lebedev and Lityagov, 1977 | T = 5 to 400 K.; DH |
28.7 | 298.15 | Bonner and Cerutti, 1976 | DH |
28.80 | 298. | Conti, Gianni, et al., 1976 | 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:
DH - Eugene S. Domalski and Elizabeth D. Hearing
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 339. ± 1. | K | AVG | N/A | Average of 16 out of 17 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 165.1 | K | N/A | Hayduk, Laudie, et al., 1973 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 164.15 | K | N/A | Brooks and Pilcher, 1959 | Uncertainty assigned by TRC = 1. K; TRC |
Tfus | 164.63 | K | N/A | Boord, Greenlee, et al., 1946 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 164.05 | K | N/A | Dolliver, Gresham, et al., 1938 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 164.76 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 164.76 | K | N/A | Lebedev, Lityagov, et al., 1979 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 164.76 | K | N/A | Lebedev, Rabinovich, et al., 1978, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 540.2 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 540.1 | 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.; TRC |
Tc | 541. | K | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 1.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 51.22 | atm | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.5000 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.225 | l/mol | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.003 l/mol; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 7.686 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 7.6 | kcal/mol | C | Hossenlopp and Scott, 1981 | AC |
ΔvapH° | 7.86 | kcal/mol | N/A | Moiseev and Antonova, 1970 | Based on data from 224. to 360. K.; AC |
ΔvapH° | 7.6 | kcal/mol | V | Cass, Fletcher, et al., 1958 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.125 | 339.1 | N/A | Majer and Svoboda, 1985 | |
7.72 | 305. | N/A | Loras, Aucejo, et al., 2001 | Based on data from 290. to 339. K.; AC |
7.91 | 288. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 339. K.; AC |
6.9 | 414. | A | Stephenson and Malanowski, 1987 | Based on data from 399. to 479. K.; AC |
7.07 | 482. | A | Stephenson and Malanowski, 1987 | Based on data from 467. to 541. K.; AC |
7.77 ± 0.05 | 288. | N/A | Borisov and Chugunova, 1976 | Based on data from 235. to 340. K.; AC |
7.36 | 320. | N/A | Rivenq, 1975 | Based on data from 302. to 339. K.; AC |
7.84 | 288. | N/A | Koizumi and Ouchi, 1970 | Based on data from 273. to 308. K. See also Boublik, Fried, et al., 1984.; AC |
7.62 | 311. | N/A | Scott D.W., 1970 | Based on data from 296. to 373. K. See also Boublik, Fried, et al., 1984.; AC |
7.8 | 293. | V | Skuratov, Strepikheev, et al., 1957 | Combustion at 293 K; ALS |
7.60 | 313. | N/A | Klages and Möhler, 1948 | Based on data from 293. to 313. K. See also Cass, Fletcher, et al., 1958, 2.; 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 |
---|---|---|---|---|---|
302. to 339. | 11.02 | 0.2699 | 540.2 | 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 |
---|---|---|---|---|---|
296.29 to 372.8 | 4.11547 | 1202.942 | -46.818 | Scott D.W., 1970 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.041 | 164.76 | Lebedev, Rabinovich, et al., 1978 | DH |
2.041 | 164.76 | Lebedev and Lityagov, 1977 | DH |
2.04 | 164.8 | Acree, 1991 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.4 | 164.76 | Lebedev, Rabinovich, et al., 1978 | DH |
12.39 | 164.76 | Lebedev and Lityagov, 1977 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.041 | 164.76 | crystaline, I | liquid | Lebedev, Lityagov, et al., 1979 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
12.39 | 164.76 | crystaline, I | liquid | Lebedev, Lityagov, et al., 1979 | 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
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° | 29.9 | kcal/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 32.5 | kcal/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° | 29.1 | cal/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 32.2 | cal/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° | 22.9 | kcal/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° | 30.4 | kcal/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° | 29.5 | cal/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° | 21.6 | kcal/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° | 30.1 | kcal/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° | 29.4 | cal/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° | 21.3 | kcal/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° | 7.6 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18. | cal/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° | 3.2 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.2 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 1.4 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
1.4 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.2 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.2 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.9 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.9 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.8 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.8 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.0 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.0 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.7 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.7 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C4H4O + 2H2 = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -36.12 ± 0.12 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1938, 2 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -36.63 ± 0.12 kcal/mol; At 355 °K; ALS |
By formula: Mg+ + C4H8O = (Mg+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66. ± 5. | kcal/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° | 14.5 ± 1.0 | kcal/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° | -16.1 ± 1.4 | kcal/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° | -12.4 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
By formula: C4H6O + H2 = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -25.57 ± 0.30 | kcal/mol | Chyd | Allinger, Glaser, et al., 1981 | liquid phase; solvent: Hexane; ALS |
By formula: H2 + C4H6O = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27.98 ± 0.31 | kcal/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° | -7.29 ± 0.41 | kcal/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° | -4.9 ± 1.0 | kcal/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° | -9.8 ± 0.2 | kcal/mol | RSC | Schock, Seyam, et al., 1988 | solvent: Toluene; MS |
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:
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) | 196.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 189.9 | kcal/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, 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
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° | 29.9 | kcal/mol | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrH° | 32.5 | kcal/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° | 29.1 | cal/mol*K | PHPMS | Hiraoka and Takimoto, 1986 | gas phase; M |
ΔrS° | 32.2 | cal/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° | 22.9 | kcal/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° | 7.6 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18. | cal/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° | 30.4 | kcal/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° | 29.5 | cal/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° | 21.6 | kcal/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° | 30.1 | kcal/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° | 29.4 | cal/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° | 21.3 | kcal/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° | 3.2 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.2 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.9 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.9 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.8 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.8 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H5NO2- + C4H8O = (C6H5NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.2 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.2 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 2.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.7 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.7 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 1.4 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
1.4 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.0 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.0 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 3.1 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 35°C.; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 308. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: Mg+ + C4H8O = (Mg+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66. ± 5. | kcal/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
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.
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.
Pell and Pilcher, 1965
Pell, A.S.; Pilcher, G.,
Measurements of heats of combustion by flame calorimetry. Part 3.-Ethylene oxide, trimethylene oxide, tetrahydrofuran and tetrahydropy,
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Clegg G.A., 1968
Clegg G.A.,
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Chao J., 1986
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Lebedev B.V., 1978
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Thermodynamic properties of tetrahydrofuran from 8 to 322 K,
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Dorofeeva O.V., 1992
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Scott D.W., 1970
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Tetrahydrofuran: vibrational assignment, chemical thermodynamic properties, and vapor pressure,
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Hossenlopp I.A., 1981
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Vapor heat capacities and enthalpies of vaporization of six organic compounds,
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Notes
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, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid 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 Vc Critical volume ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions 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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