Acetic acid, butyl ester

• Formula: C₆H₁₂O₂
• Molecular weight: 116.1583
• IUPAC Standard InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N Copy
• CAS Registry Number: 123-86-4
• 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.
• Isotopologues:
  • butyl-d3 acetate
• Other names: n-Butyl acetate; Butyl acetate; Butyl ethanoate; 1-Butyl acetate; CH3COO(CH2)3CH3; Acetic acid n-butyl ester; n-Butyl ethanoate; Acetate de butyle; Butile(acetati di); Butylacetat; Butylacetaten; Butyle (acetate de); Butylester kyseliny octove; Butyl ester of acetic acid; 1-Acetoxybutane; 1-Butanol, acetate; Butyl ester, acetic acid; NSC 9298; Butile; Butyle; UN 1123
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 by: Donald R. Burgess, Jr.

Phase change 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:
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

Enthalpy of vaporization

Enthalpy of vaporization

Δ_vapH = A exp(-βT_r) (1 − T_r)^β
    Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    T_r = reduced temperature (T / T_c)

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Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Henry's Law 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 by: Rolf Sander

Henry's Law constant (water solution)

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

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Notes

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

Schiopu, Bot, et al., 1961
Schiopu, M.; Bot, O.; Onu, V., Studiul termodinamic si cinetic al sistemului acetat de n-butil-apa. Nota I., Bul. Inst. Poleteh. Iasi, 1961, 7, 115-118. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Balakina, Petrova, et al., 1979
Balakina, M.M.; Petrova, G.V.; Vasil'ev, I.A., Heat capacity of butyl acetate and butyl Butyrate in a liquid state., Termodin. Org. Soedin., 1979, No. 8, 37. [all data]

Quadri and Kudchadker, 1991
Quadri, S.K.; Kudchadker, A.P., Measurement of the critical temperatures and critical pressures of some thermally stable or mildly unstable esters, ketones, and ethers, J. Chem. Thermodyn., 1991, 23, 129-34. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

De Heen, 1888
De Heen, P., Research on Physics and Theory of Liquids, Experimental Part Paris, 1888. [all data]

Nadezhdin, 1887
Nadezhdin, A., Rep. Phys., 1887, 23, 708. [all data]

Pawlewski, 1882
Pawlewski, B., The critical temperatures of ester compounds, Ber. Dtsch. Chem. Ges., 1882, 15, 2460-4. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Sheehan and Langer, 1969
Sheehan, Richard J.; Langer, Stanley H., Vapor pressures of fluorine- and silicon-containing derivatives of some hydroxylic compounds, J. Chem. Eng. Data, 1969, 14, 2, 248-250, https://doi.org/10.1021/je60041a011 . [all data]

Kliment, Fried, et al., 1964
Kliment, V.; Fried, V.; Pick, J., Gleichgewicht flüssigkeit-dampf XXXIII. Systeme butylacetat-phenol und wasser-phenol, Collect. Czech. Chem. Commun., 1964, 29, 9, 2008-2015, https://doi.org/10.1135/cccc19642008 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Meyer, Awe, et al., 1980
Meyer, Edwin F.; Awe, Michael J.; Wagner, Robert E., Cohesive energies in polar organic liquids. 4. n-Alkyl acetates, J. Chem. Eng. Data, 1980, 25, 4, 371-374, https://doi.org/10.1021/je60087a030 . [all data]

Svoboda, Uchytilová, et al., 1980
Svoboda, Václav; Uchytilová, Vera; Majer, Vladimír; Pick, Jirí, Heats of vaporization of alkyl esters of formic, acetic and propionic acids, Collect. Czech. Chem. Commun., 1980, 45, 12, 3233-3240, https://doi.org/10.1135/cccc19803233 . [all data]

Schiopu, Bot, et al., 1961, 2
Schiopu, I.M.; Bot, O.; Onu, V., Bull. Inst. Politeh. Iasi., 1961, 7, 115. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, References

• Symbols used in this document:
  

  Pc	Critical pressure
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔfH°gas	Enthalpy of formation of gas 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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