Tetrahydrofuran

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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
Δfgas-44.03 ± 0.17kcal/molCmPell and Pilcher, 1965ALS
Quantity Value Units Method Reference Comment
Δcgas-605.44 ± 0.16kcal/molCmPell and Pilcher, 1965Corresponding Δfgas = -44.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas72.11 ± 0.41cal/mol*KN/AClegg G.A., 1968Other 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
9.15950.Dorofeeva O.V., 1992p=1 bar. Selected thermodynamic functions agree well with results of other statistical calculations [ Scott D.W., 1970, Chao J., 1986].; GT
9.641100.
10.67150.
12.46200.
16.61273.15
18.32 ± 0.24298.15
18.45300.
25.590400.
32.130500.
37.639600.
42.225700.
46.071800.
49.321900.
52.0841000.
54.4411100.
56.4581200.
58.1911300.
59.6821400.
60.9731500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
20.35 ± 0.041328.15Hossenlopp I.A., 1981GT
21.84 ± 0.043349.15
25.363 ± 0.050399.15
28.774 ± 0.057449.15
31.950 ± 0.065500.15

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
Δcliquid-598.90 ± 0.50kcal/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -598.8 ± 0.5 kcal/mol; Corresponding Δfliquid = -50.56 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-597.80 ± 0.20kcal/molCcbSkuratov, Strepikheev, et al., 1957Reanalyzed by Cox and Pilcher, 1970, Original value = -598.0 ± 0.1 kcal/mol; Combustion at 293 K; Corresponding Δfliquid = -51.66 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid48.71cal/mol*KN/ALebedev, Lityagov, et al., 1979DH
liquid48.73cal/mol*KN/ALebedev, Rabinovich, et al., 1978DH
liquid48.73cal/mol*KN/ALebedev and Lityagov, 1977DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
29.66298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
29.66298.15Costas and Patterson, 1985, 2DH
29.379298.15Inglese, Castagnolo, et al., 1981DH
29.532298.15Kiyohara, D'Arcy, et al., 1979DH
29.61298.15Lebedev, Rabinovich, et al., 1978T = 8 to 322 K.; DH
29.61298.15Lebedev and Lityagov, 1977T = 5 to 400 K.; DH
28.7298.15Bonner and Cerutti, 1976DH
28.80298.Conti, Gianni, et al., 1976DH

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
Tboil339. ± 1.KAVGN/AAverage of 16 out of 17 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus165.1KN/AHayduk, Laudie, et al., 1973Uncertainty assigned by TRC = 0.5 K; TRC
Tfus164.15KN/ABrooks and Pilcher, 1959Uncertainty assigned by TRC = 1. K; TRC
Tfus164.63KN/ABoord, Greenlee, et al., 1946Uncertainty assigned by TRC = 0.2 K; TRC
Tfus164.05KN/ADolliver, Gresham, et al., 1938Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Ttriple164.76KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple164.76KN/ALebedev, Lityagov, et al., 1979Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple164.76KN/ALebedev, Rabinovich, et al., 1978, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc540.2KN/AMajer and Svoboda, 1985 
Tc540.1KN/ACheng, McCoubrey, et al., 1962Uncertainty 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
Tc541.KN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Pc51.22atmN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.5000 atm; TRC
Quantity Value Units Method Reference Comment
Vc0.225l/molN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.003 l/mol; TRC
Quantity Value Units Method Reference Comment
Δvap7.686kcal/molN/AMajer and Svoboda, 1985 
Δvap7.6kcal/molCHossenlopp and Scott, 1981AC
Δvap7.86kcal/molN/AMoiseev and Antonova, 1970Based on data from 224. to 360. K.; AC
Δvap7.6kcal/molVCass, Fletcher, et al., 1958ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.125339.1N/AMajer and Svoboda, 1985 
7.72305.N/ALoras, Aucejo, et al., 2001Based on data from 290. to 339. K.; AC
7.91288.AStephenson and Malanowski, 1987Based on data from 273. to 339. K.; AC
6.9414.AStephenson and Malanowski, 1987Based on data from 399. to 479. K.; AC
7.07482.AStephenson and Malanowski, 1987Based on data from 467. to 541. K.; AC
7.77 ± 0.05288.N/ABorisov and Chugunova, 1976Based on data from 235. to 340. K.; AC
7.36320.N/ARivenq, 1975Based on data from 302. to 339. K.; AC
7.84288.N/AKoizumi and Ouchi, 1970Based on data from 273. to 308. K. See also Boublik, Fried, et al., 1984.; AC
7.62311.N/AScott D.W., 1970Based on data from 296. to 373. K. See also Boublik, Fried, et al., 1984.; AC
7.8293.VSkuratov, Strepikheev, et al., 1957Combustion at 293 K; ALS
7.60313.N/AKlages and Möhler, 1948Based 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 339.11.020.2699540.2Majer 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 372.84.115471202.942-46.818Scott D.W., 1970Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.041164.76Lebedev, Rabinovich, et al., 1978DH
2.041164.76Lebedev and Lityagov, 1977DH
2.04164.8Acree, 1991AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.4164.76Lebedev, Rabinovich, et al., 1978DH
12.39164.76Lebedev and Lityagov, 1977DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.041164.76crystaline, IliquidLebedev, Lityagov, et al., 1979DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
12.39164.76crystaline, IliquidLebedev, Lityagov, et al., 1979DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

C4H9O+ + Tetrahydrofuran = (C4H9O+ • Tetrahydrofuran)

By formula: C4H9O+ + C4H8O = (C4H9O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr29.9kcal/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr32.5kcal/molICRLarson and McMahon, 1982gas 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
Δr29.1cal/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr32.2cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr22.9kcal/molICRLarson and McMahon, 1982gas 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

C4H11O+ + Tetrahydrofuran = (C4H11O+ • Tetrahydrofuran)

By formula: C4H11O+ + C4H8O = (C4H11O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.4kcal/molICRLarson and McMahon, 1982gas 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
Δr29.5cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr21.6kcal/molICRLarson and McMahon, 1982gas 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

C5H11O+ + Tetrahydrofuran = (C5H11O+ • Tetrahydrofuran)

By formula: C5H11O+ + C4H8O = (C5H11O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.1kcal/molICRLarson and McMahon, 1982gas 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
Δr29.4cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr21.3kcal/molICRLarson and McMahon, 1982gas 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

(C4H9O+ • Tetrahydrofuran) + Tetrahydrofuran = (C4H9O+ • 2Tetrahydrofuran)

By formula: (C4H9O+ • C4H8O) + C4H8O = (C4H9O+ • 2C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr7.6kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr18.cal/mol*KN/AHiraoka, Takimoto, et al., 1987gas phase; Entropy change calculated or estimated; M

C6H5NO2- + Tetrahydrofuran = (C6H5NO2- • Tetrahydrofuran)

By formula: C6H5NO2- + C4H8O = (C6H5NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.2308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr1.4 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
1.4308.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.2308.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.9 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.9308.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.8 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.8308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.0 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.0308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.1308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.1308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.7 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.7308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.1308.PHPMSChowdhury, 1987gas phase; M

Furan + 2Hydrogen = Tetrahydrofuran

By formula: C4H4O + 2H2 = C4H8O

Quantity Value Units Method Reference Comment
Δr-36.12 ± 0.12kcal/molChydDolliver, Gresham, et al., 1938, 2gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -36.63 ± 0.12 kcal/mol; At 355 °K; ALS

Magnesium ion (1+) + Tetrahydrofuran = (Magnesium ion (1+) • Tetrahydrofuran)

By formula: Mg+ + C4H8O = (Mg+ • C4H8O)

Quantity Value Units Method Reference Comment
Δr66. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Tetrahydrofuran (solution) + Tungsten hexacarbonyl (solution) = C9H8O6W (solution) + Carbon monoxide (solution)

By formula: C4H8O (solution) + C6O6W (solution) = C9H8O6W (solution) + CO (solution)

Quantity Value Units Method Reference Comment
Δr14.5 ± 1.0kcal/molPCNakashima and Adamson, 1982solvent: Tetrahydrofuran; MS

C14H21MnO2 (solution) + Tetrahydrofuran (solution) = C11H13MnO3 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + C4H8O (solution) = C11H13MnO3 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
Δr-16.1 ± 1.4kcal/molPACKlassen, Selke, et al., 1990solvent: Heptane; MS

C12H16CrO5 (solution) + Tetrahydrofuran (solution) = C9H8CrO6 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C4H8O (solution) = C9H8CrO6 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
Δr-12.4 ± 1.2kcal/molPACYang, Peters, et al., 1986solvent: Heptane; MS

Furan, 2,3-dihydro- + Hydrogen = Tetrahydrofuran

By formula: C4H6O + H2 = C4H8O

Quantity Value Units Method Reference Comment
Δr-25.57 ± 0.30kcal/molChydAllinger, Glaser, et al., 1981liquid phase; solvent: Hexane; ALS

Hydrogen + Furan, 2,5-dihydro- = Tetrahydrofuran

By formula: H2 + C4H6O = C4H8O

Quantity Value Units Method Reference Comment
Δr-27.98 ± 0.31kcal/molChydAllinger, Glaser, et al., 1981liquid phase; solvent: Hexane; ALS

Tetrahydrofuran (solution) + C20H30Sm (solution) = C24H38OSm (solution)

By formula: C4H8O (solution) + C20H30Sm (solution) = C24H38OSm (solution)

Quantity Value Units Method Reference Comment
Δr-7.29 ± 0.41kcal/molRSCNolan, Stern, et al., 1989solvent: Toluene; MS

C24H38OSm (solution) + Tetrahydrofuran (solution) = C28H46O2Sm (solution)

By formula: C24H38OSm (solution) + C4H8O (solution) = C28H46O2Sm (solution)

Quantity Value Units Method Reference Comment
Δr-4.9 ± 1.0kcal/molRSCNolan, Stern, et al., 1989solvent: Toluene; MS

C24H39Si3U (solution) + Tetrahydrofuran (solution) = C28H47OSi3U (solution)

By formula: C24H39Si3U (solution) + C4H8O (solution) = C28H47OSi3U (solution)

Quantity Value Units Method Reference Comment
Δr-9.8 ± 0.2kcal/molRSCSchock, Seyam, et al., 1988solvent: 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 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)196.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity189.9kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.38 ± 0.05EIHolmes and Lossing, 1991LL
9.38PEBehan, Dean, et al., 1976LLK
9.41SDoucet, Sauvageau, et al., 1972LLK
9.42 ± 0.01SHernandez, 1963RDSH
9.54PIWatanabe, Nakayama, et al., 1962RDSH
9.74PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.71PEGerson, Worley, et al., 1978Vertical value; LLK
9.65PESchmidt and Schweig, 1974Vertical value; LLK
9.53PEPignataro and Distefano, 1974Vertical value; LLK
9.57 ± 0.02PEBain, Bunzli, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H2+17.3 ± 0.3?EIGallegos and Kiser, 1962RDSH
C2H3+16.1 ± 0.3?EIGallegos and Kiser, 1962RDSH
C2H3O+12.8 ± 0.2?EIGallegos and Kiser, 1962RDSH
C2H4O+12.27C2H4EICollin and Conde-Caprace, 1966RDSH
C2H5+15.8 ± 0.2?EIGallegos and Kiser, 1962RDSH
C3H3+18.7 ± 0.6?EIGallegos and Kiser, 1962RDSH
C3H4+15.2 ± 0.3?EIGallegos and Kiser, 1962RDSH
C3H5+13.72?EICollin and Conde-Caprace, 1966RDSH
C3H6+11.54?EICollin and Conde-Caprace, 1966RDSH
C4H7O+10.44HEICollin and Conde-Caprace, 1966RDSH

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

C4H9O+ + Tetrahydrofuran = (C4H9O+ • Tetrahydrofuran)

By formula: C4H9O+ + C4H8O = (C4H9O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr29.9kcal/molPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr32.5kcal/molICRLarson and McMahon, 1982gas 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
Δr29.1cal/mol*KPHPMSHiraoka and Takimoto, 1986gas phase; M
Δr32.2cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr22.9kcal/molICRLarson and McMahon, 1982gas 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

(C4H9O+ • Tetrahydrofuran) + Tetrahydrofuran = (C4H9O+ • 2Tetrahydrofuran)

By formula: (C4H9O+ • C4H8O) + C4H8O = (C4H9O+ • 2C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr7.6kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr18.cal/mol*KN/AHiraoka, Takimoto, et al., 1987gas phase; Entropy change calculated or estimated; M

C4H11O+ + Tetrahydrofuran = (C4H11O+ • Tetrahydrofuran)

By formula: C4H11O+ + C4H8O = (C4H11O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.4kcal/molICRLarson and McMahon, 1982gas 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
Δr29.5cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr21.6kcal/molICRLarson and McMahon, 1982gas 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

C5H11O+ + Tetrahydrofuran = (C5H11O+ • Tetrahydrofuran)

By formula: C5H11O+ + C4H8O = (C5H11O+ • C4H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.1kcal/molICRLarson and McMahon, 1982gas 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
Δr29.4cal/mol*KN/ALarson and McMahon, 1982gas 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
Δr21.3kcal/molICRLarson and McMahon, 1982gas 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

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.2308.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.9 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.9308.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Tetrahydrofuran = (C6H4FNO2- • Tetrahydrofuran)

By formula: C6H4FNO2- + C4H8O = (C6H4FNO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.8 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.8308.PHPMSChowdhury, 1987gas phase; M

C6H5NO2- + Tetrahydrofuran = (C6H5NO2- • Tetrahydrofuran)

By formula: C6H5NO2- + C4H8O = (C6H5NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.2308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr2.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
2.1308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.7 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.7308.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Tetrahydrofuran = (C7H4N2O2- • Tetrahydrofuran)

By formula: C7H4N2O2- + C4H8O = (C7H4N2O2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr1.4 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
1.4308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.0 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.0308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.1308.PHPMSChowdhury, 1987gas phase; M

C7H7NO2- + Tetrahydrofuran = (C7H7NO2- • Tetrahydrofuran)

By formula: C7H7NO2- + C4H8O = (C7H7NO2- • C4H8O)

Quantity Value Units Method Reference Comment
Δr3.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 35°C.; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
3.1308.PHPMSChowdhury, 1987gas phase; M

Magnesium ion (1+) + Tetrahydrofuran = (Magnesium ion (1+) • Tetrahydrofuran)

By formula: Mg+ + C4H8O = (Mg+ • C4H8O)

Quantity Value Units Method Reference Comment
Δr66. ± 5.kcal/molICROperti, Tews, et al., 1988gas 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, Trans. Faraday Soc., 1965, 61, 71-77. [all data]

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Lebedev B.V., Thermodynamic properties of tetrahydrofuran from 8 to 322 K, J. Chem. Thermodyn., 1978, 10, 321-329. [all data]

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Cass, Fletcher, et al., 1958
Cass, R.C.; Fletcher, S.E.; Mortimer, C.T.; Springall, H.D.; White, T.R., Heats of combustion and molecular structure. Part V. The mean bond energy term for the C-O bond in ethers, and the structures of some cyclic ethers, J. Chem. Soc., 1958, 1406-1410. [all data]

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Lebedev, B.V.; Lityagov, V.Ya., Calorimetric study of tetrahydrofuran and its polymerization in the temperature range 0-400°K, Vysokomol. Soedin., 1977, A19, 2283-2290. [all data]

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Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

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Dolliver, M.A.; Gresham, T.L.; Kistiakowsky, G.B.; Smith, E.A.; Vaughan, W.E., Heats of organic reactions. VI. Heats of hydrogenation of some oxygen-containing compounds, J. Am. Chem. Soc., 1938, 60, 440-450. [all data]

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Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Gerson, Worley, et al., 1978
Gerson, S.H.; Worley, S.D.; Bodor, N.; Kaminski, J.J.; Flechtner, T.W., The photoelectron spectra of some heterocyclic compounds which contain N, O, Cl, and Br, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 421. [all data]

Schmidt and Schweig, 1974
Schmidt, H.; Schweig, A., Notiz zur transanularen n/π-Wechselwirkung in 2,5-Dihydrofuran, Chem. Ber., 1974, 107, 725. [all data]

Pignataro and Distefano, 1974
Pignataro, S.; Distefano, G., n-σ mixing in pentatomic heterocyclic compounds of sixth group by photoelectron spectroscopy, Chem. Phys. Lett., 1974, 26, 356. [all data]

Bain, Bunzli, et al., 1973
Bain, A.D.; Bunzli, J.C.; Frost, D.C.; Weiler, L., Photoelectron spectra of cyclic ethers, J. Am. Chem. Soc., 1973, 95, 291. [all data]

Gallegos and Kiser, 1962
Gallegos, E.J.; Kiser, R.W., Electron impact spectroscopy of the four- and five-membered, saturated heterocyclic compounds containing nitrogen, oxygen and sulfur, J. Phys. Chem., 1962, 66, 136. [all data]

Collin and Conde-Caprace, 1966
Collin, J.E.; Conde-Caprace, G., Ionization and dissociation of cyclic ethers by electron impact, Intern. J. Mass Spectrom. Ion Phys., 1966, 1, 213. [all data]


Notes

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