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Butanal

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Gas phase thermochemistry data

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

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

Quantity Value Units Method Reference Comment
Deltafgas-211.8 ± 0.92kJ/molCmWiberg, Crocker, et al., 1991ALS
Deltafgas-204.4 ± 1.4kJ/molChydBuckley and Cox, 1967ALS
Deltafgas-206.7kJ/molN/ANicholson, 1960Value computed using «DELTA»fHliquid° value of -240.3 kj/mol from Nicholson, 1960 and «DELTA»vapH° value of 33.6 kj/mol from Wiberg, Crocker, et al., 1991.; DRB
Deltafgas-205.1kJ/molN/ATjebbes, 1960Value computed using «DELTA»fHliquid° value of -238.7±0.7 kj/mol from Tjebbes, 1960 and «DELTA»vapH° value of 33.6 kj/mol from Wiberg, Crocker, et al., 1991.; DRB
Quantity Value Units Method Reference Comment
gas344.8 ± 4.2J/mol*KN/AChermin, 1961This value calculated from calorimetric data is close to value of 345.5(2.3) J/mol*K obtained from equilibrium measurements [ Buckley E., 1967].; GT

Condensed phase thermochemistry data

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

Data compiled as indicated in comments:
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
Deltafliquid-245.4 ± 0.84kJ/molCmWiberg, Crocker, et al., 1991ALS
Deltafliquid-238.1 ± 1.5kJ/molChydBuckley and Cox, 1967ALS
Deltafliquid-240.3kJ/molCcbNicholson, 1960ALS
Deltafliquid-238.7 ± 0.71kJ/molCcbTjebbes, 1960ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2477.1 ± 1.4kJ/molCcbNicholson, 1960Corresponding «DELTA»fliquid = -240.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-2478.7 ± 0.71kJ/molCcbTjebbes, 1960Corresponding «DELTA»fliquid = -238.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid242.7J/mol*KN/AVasil'ev and Lebedev, 1989DH
liquid246.9J/mol*KN/AParks, Kennedy, et al., 1956Extrapolation below 80 K, 43.93 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
164.7298.15Vasil'ev and Lebedev, 1989T = 11 to 330 K.; DH
163.51298.15Parks, Kennedy, et al., 1956T = 80 to 300 K.; DH

Reaction thermochemistry data

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

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C4H7O- + Hydrogen cation = Butanal

By formula: C4H7O- + H+ = C4H8O

Quantity Value Units Method Reference Comment
Deltar1526. ± 8.8kJ/molD-EAAlconcel, Deyerl, et al., 2001gas phase; B
Deltar1523. ± 9.6kJ/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Quantity Value Units Method Reference Comment
Deltar1499. ± 9.6kJ/molH-TSAlconcel, Deyerl, et al., 2001gas phase; B
Deltar1496. ± 10.kJ/molH-TSZimmerman, Reed, et al., 1977gas phase; B

Nitric oxide anion + Butanal = (Nitric oxide anion bullet Butanal)

By formula: NO- + C4H8O = (NO- bullet C4H8O)

Quantity Value Units Method Reference Comment
Deltar164.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Butane, 1,1-dimethoxy + Water = Butanal + 2Methyl Alcohol

By formula: C6H14O2 + H2O = C4H8O + 2CH4O

Quantity Value Units Method Reference Comment
Deltar36.2 ± 0.1kJ/molCmWiberg, Morgan, et al., 1994liquid phase; ALS
Deltar36.53 ± 0.096kJ/molEqkWiberg and Squires, 1981liquid phase; ALS

Hydrogen + 2-Butenal = Butanal

By formula: H2 + C4H6O = C4H8O

Quantity Value Units Method Reference Comment
Deltar-104.2 ± 0.42kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -105.3 ± 0.4 kJ/mol; At 355°K; ALS

(CAS Reg. No. 26232-84-8 bullet 4294967295Butanal) + Butanal = CAS Reg. No. 26232-84-8

By formula: (CAS Reg. No. 26232-84-8 bullet 4294967295C4H8O) + C4H8O = CAS Reg. No. 26232-84-8

Quantity Value Units Method Reference Comment
Deltar175. ± 9.2kJ/molN/ABartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Butanal + Hydrogen = 1-Butanol

By formula: C4H8O + H2 = C4H10O

Quantity Value Units Method Reference Comment
Deltar-81.88 ± 0.75kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Deltar-70.5 ± 1.3kJ/molChydBuckley and Cox, 1967gas phase; ALS

Magnesium ion (1+) + Butanal = (Magnesium ion (1+) bullet Butanal)

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

Quantity Value Units Method Reference Comment
Deltar280. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Butanal + 2Methyl Alcohol = Butane, 1,1-dimethoxy + Water

By formula: C4H8O + 2CH4O = C6H14O2 + H2O

Quantity Value Units Method Reference Comment
Deltar-59. ± 1.kJ/molCmWiberg, Morgan, et al., 1994gas phase; ALS

3Butanal = 1,3,5-Trioxane, 2,4,6-tripropyl-

By formula: 3C4H8O = C12H24O3

Quantity Value Units Method Reference Comment
Deltar-29.45kJ/molEqkOgorodnikov, Katsnel'son, et al., 1990liquid phase; PMR; ALS

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes

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

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

Buckley and Cox, 1967
Buckley, E.; Cox, J.D., Chemical equilibria. Part 2.-Dehydrogenation of propanol and butanol, Trans. Faraday Soc., 1967, 63, 895-901. [all data]

Nicholson, 1960
Nicholson, G.R., 478. The heats of combustion of butanal and heptanal, J. Chem. Soc., 1960, 2377-2378. [all data]

Tjebbes, 1960
Tjebbes, J., Heats of combustion of butannal and some related compounds, Acta Chem. Scand., 1960, 14, 180-188. [all data]

Chermin, 1961
Chermin, H.A.G., Thermo data for petrochemicals. Part 27: Gaseous normal aldehydes. The important thermo properties are presented for all the gaseous normal aldehydes from formaldehyde through decaldehyde, Pet. Refin., 1961, 40, 181-184. [all data]

Buckley E., 1967
Buckley E., Chemical equilibria. Part 2. Dehydrogenation of propanol and butanol, Trans. Faraday Soc., 1967, 63, 895-901. [all data]

Vasil'ev and Lebedev, 1989
Vasil'ev, V.G.; Lebedev, B.V., Thermodynamics of butanal in the temperature range 0-330K, Zh. Obshch. Khim., 1989, 59(11), 2415-2420. [all data]

Parks, Kennedy, et al., 1956
Parks, G.S.; Kennedy, W.D.; Gates, R.R.; Mosley, J.R.; Moore, G.E.; Renquist, M.L., Thermal data on organic compounds. XXVI. Some heat capacity, entropy and free energy data for seven compounds containing oxygen., Not In System, 1956, 78, 56-59. [all data]

Alconcel, Deyerl, et al., 2001
Alconcel, L.S.; Deyerl, H.J.; Continetti, R.E., Effects of alkyl substitution on the energetics of enolate anions and radicals, J. Am. Chem. Soc., 2001, 123, 50, 12675-12681, https://doi.org/10.1021/ja0120431 . [all data]

Zimmerman, Reed, et al., 1977
Zimmerman, A.H.; Reed, K.J.; Brauman, J.I., Photodetachment of electrons from enolate anions. Gas phase electron affinities of enolate radicals, J. Am. Chem. Soc., 1977, 99, 7203. [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Wiberg, Morgan, et al., 1994
Wiberg, K.B.; Morgan, K.M.; Maltz, H., Thermochemistry of carbonyl reactions. 6. A study of hydration equilibria, J. Am. Chem. Soc., 1994, 116, 11067-11077. [all data]

Wiberg and Squires, 1981
Wiberg, K.B.; Squires, R.R., Thermochemical studies of carbonyl reactions. 2. Steric effects in acetal and ketal hydrolysis, J. Am. Chem. Soc., 1981, 103, 4473-4478. [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]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Operti, Tews, et al., 1988
Operti, L.; Tews, E.C.; Freiser, B.S., Determination of Gas-Phase Ligand Binding Energies to Mg+ by FTMS Techniques, J. Am. Chem. Soc., 1988, 110, 12, 3847, https://doi.org/10.1021/ja00220a020 . [all data]

Ogorodnikov, Katsnel'son, et al., 1990
Ogorodnikov, A.L.; Katsnel'son, M.G.; Pinson, V.V.; Levin, Yu.V., Study of thermodynamic characteristics of a butyraldehyde-cyclic trimer system, Zh. Prikl. Khim. (Leningrad), 1990, 63, 1340-1343. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References