Furan

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-27.7kJ/molN/AZaheeruddin and Lodhi, 1991Value computed using ΔfHliquid° value of -55.4 kj/mol from Zaheeruddin and Lodhi, 1991 and ΔvapH° value of 27.6 kj/mol from Guthrie, Scott, et al., 1952.; DRB
Δfgas-34.7kJ/molCcbGuthrie, Scott, et al., 1952ALS
Δfgas-29.8kJ/molN/ALandrieu, Baylocq, et al., 1929Value computed using ΔfHliquid° value of -57.5 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 27.6 kj/mol from Guthrie, Scott, et al., 1952.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
33.2650.Dorofeeva O.V., 1992p=1 bar. Selected entropies and heat capacities are in good agreement with those obtained in other statistical calculations [ Guthrie G.B., 1952, Bak B., 1955, Rico M., 1967, Soptrajanov B., 1968, Chao J., 1986, Klots T.D., 1994].; GT
33.53100.
36.39150.
43.60200.
59.43273.15
65.4 ± 1.5298.15
65.85300.
88.80400.
107.82500.
122.77600.
134.59700.
144.13800.
152.00900.
158.601000.
164.201100.
168.971200.
173.081300.
176.621400.
179.691500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
70.29317.25Guthrie G.B., 1952GT
80.12358.20
90.00402.20
99.58449.20
106.48487.20

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, 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
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H5O+ + Furan = (C4H5O+ • Furan)

By formula: C4H5O+ + C4H4O = (C4H5O+ • C4H4O)

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

Quantity Value Units Method Reference Comment
Δr42.kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; ΔrH<; M
Δr79.kJ/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.382.PHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

C4H3O- + Hydrogen cation = Furan

By formula: C4H3O- + H+ = C4H4O

Quantity Value Units Method Reference Comment
Δr1636.2 ± 1.5kJ/molG+TSGrabowski and Owusugas phase; B
Δr1624. ± 13.kJ/molG+TSDePuy, Kass, et al., 1988gas phase; Order:H2O < furan < 2-Me-furan < MeOH. D exchange indicates anion at C-2.; B
Quantity Value Units Method Reference Comment
Δr1602.1 ± 0.84kJ/molIMREGrabowski and Owusugas phase; B
Δr1590. ± 13.kJ/molIMRBDePuy, Kass, et al., 1988gas phase; Order:H2O < furan < 2-Me-furan < MeOH. D exchange indicates anion at C-2.; B

Furan + 2Hydrogen = Tetrahydrofuran

By formula: C4H4O + 2H2 = C4H8O

Quantity Value Units Method Reference Comment
Δr-151.1 ± 0.50kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -153.3 ± 0.50 kJ/mol; At 355 °K; ALS

C4H4O+ + Furan = (C4H4O+ • Furan)

By formula: C4H4O+ + C4H4O = (C4H4O+ • C4H4O)

Quantity Value Units Method Reference Comment
Δr72.0kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr99.2J/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(C4H4O+ • Furan) + Furan = (C4H4O+ • 2Furan)

By formula: (C4H4O+ • C4H4O) + C4H4O = (C4H4O+ • 2C4H4O)

Quantity Value Units Method Reference Comment
Δr30.kJ/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; ΔrH<; M

Sodium ion (1+) + Furan = (Sodium ion (1+) • Furan)

By formula: Na+ + C4H4O = (Na+ • C4H4O)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
49.0298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.18 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law 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: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH str 3154  D 3154 VS p liq.
a1 2 CH str 3140  D 3140 sh gas
a1 3 ip-Ring II 1491  C 1491 VS gas 1483 VS p liq.
a1 4 ip-Ring III 1384  C 1384 M gas 1380 S p liq.
a1 5 ip-Ring IV 1140  D 1140 sh liq. 1137 VS p liq.
a1 6 CH ip-bend 1066  C 1066 S gas 1061 M p liq.
a1 7 CH ip-bend 995  C 995 VS gas 986 M p liq.
a1 8 ip-Ring VII 871  C 871 S gas
a2 9 CH op-bend 863  C  ia OC916, ν917, ν919, ν92)
a2 10 CH op-bend 728  D  ia 728 W dp liq.
a2 11 op-Ring I 613  D  ia 613 VW dp liq.
b1 12 CH str 3161  C 3161 M gas
b1 13 CH str 3129  C 3129 M gas 3121 S dp liq.
b1 14 ip-Ring I 1556  C 1556 W gas
b1 15 CH ip-bend 1267  C 1267 VW gas 1270 VW dp liq.
b1 16 CH ip-bend 1180  C 1180 VS gas 1171 W dp liq.
b1 17 ip-Ring V 1040  D 1040 sh liq. 1034 M dp liq.
b1 18 ip-Ring VI 873  D 873 W dp liq.
b2 19 CH op-bend 838  C 838 VW gas 839 W dp liq.
b2 20 CH op-bend 745  C 745 VS gas
b2 21 op-Ring II 603  C 603 S gas 601 W dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
iaInactive
shShoulder
pPolarized
dpDepolarized
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Zaheeruddin and Lodhi, 1991
Zaheeruddin, M.; Lodhi, Z.H., Enthalpies of formation of some cyclic compounds, Phys. Chem. (Peshawar Pak.), 1991, 10, 111-118. [all data]

Guthrie, Scott, et al., 1952
Guthrie, G.B., Jr.; Scott, D.W.; Hubbard, W.N.; Katz, C.; McCullough, J.P.; Gross, M.E.; Williamson, K.D.; Waddington, G., Thermodynamic properties of furan, J. Am. Chem. Soc., 1952, 74, 4662-46. [all data]

Landrieu, Baylocq, et al., 1929
Landrieu, P.; Baylocq, F.; Johnson, J.R., Etude thermochimique dans la serie furanique, Bull. Soc. Chim. France, 1929, 45, 36-49. [all data]

Dorofeeva O.V., 1992
Dorofeeva O.V., Ideal gas thermodynamic properties of oxygen heterocyclic compounds. Part 1. Three-membered, four-membered and five-membered rings, Thermochim. Acta, 1992, 194, 9-46. [all data]

Guthrie G.B., 1952
Guthrie G.B., Jr., Thermodynamic properties of furan, J. Am. Chem. Soc., 1952, 74, 4662-4669. [all data]

Bak B., 1955
Bak B., Infrared absorption spectra of alpha and beta monodeutero, and alpha, alpha' dideutero furan vapors. Heat capacity and entropy of furan, Acta Chem. Scand., 1955, 9, 749-762. [all data]

Rico M., 1967
Rico M., Fundamental vibrations of furan and deuterated derivatives, J. Mol. Spectrosc., 1967, 24, 133-148. [all data]

Soptrajanov B., 1968
Soptrajanov B., Thermodynamic functions of furan and deuterated furans, Croat. Chem. Acta, 1968, 40, 241-245. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Klots T.D., 1994
Klots T.D., Complete vapor phase assignment for the fundamental vibrations of furan, pyrrole and thiophene, Spectrochim. Acta, 1994, A50, 765-795. [all data]

Hiraoka, Takimoto, et al., 1987
Hiraoka, K.; Takimoto, H.; Yamabe, S., Stabilities and Structures in Cluster Ions of Five-Membered Heterocyclic Compounds Containing O, N and S Atoms, J. Am. Chem. Soc., 1987, 109, 24, 7346, https://doi.org/10.1021/ja00258a018 . [all data]

Meot-Ner (Mautner), Ross, et al., 1985
Meot-Ner (Mautner), M.; Ross, M.M.; Campana, J.E., Stable Hydrogen - Bonded Isomers of Covalent Ions, J. Am. Chem. Soc., 1985, 107, 4835. [all data]

Grabowski and Owusu
Grabowski, J.J.; Owusu, D., , as cited in 98CLI/WEN. [all data]

DePuy, Kass, et al., 1988
DePuy, C.H.; Kass, S.R.; Bean, G.P., Formation and Reactions of Heteroaromatic Anions in the Gas Phase, J. Org. Chem., 1988, 53, 19, 4427, https://doi.org/10.1021/jo00254a001 . [all data]

Dolliver, Gresham, et al., 1938
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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References