1-Butanol, 3-methyl-, acetate

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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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil414. ± 3.KAVGN/AAverage of 23 values; Individual data points
Quantity Value Units Method Reference Comment
Tc586.1KN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.6 K; TRC
Tc599.33KN/ABrown, 1906Uncertainty assigned by TRC = 6. K; TRC
Quantity Value Units Method Reference Comment
Pc27.24atmN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.20 atm; TRC
Quantity Value Units Method Reference Comment
Δvap11.1 ± 0.05kcal/molGSVerevkin and Heintz, 1999Based on data from 278. to 305. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
415.20.995Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
11.1300.N/AEspinosa Diaz, Guetachew, et al., 1999Based on data from 230. to 435. K.; AC
11.2 ± 0.05292.GSVerevkin and Heintz, 1999Based on data from 278. to 305. K.; AC
10.6323.AStephenson and Malanowski, 1987Based on data from 308. to 424. K.; AC
10.8328.N/ATerres, Brinkmann, et al., 1959Based on data from 313. to 368. K. See also Boublik, Fried, et al., 1984.; AC

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
313.8 to 367.75.074761932.043-28.698Usanovich and Dembitskii, 1959Coefficents calculated by NIST from author's data.

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

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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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C7H15O2+ + 1-Butanol, 3-methyl-, acetate = (C7H15O2+ • 1-Butanol, 3-methyl-, acetate)

By formula: C7H15O2+ + C7H14O2 = (C7H15O2+ • C7H14O2)

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

Quantity Value Units Method Reference Comment
Δr9.1kcal/molHPMSField, 1969gas phase; Entropy change is questionable
Quantity Value Units Method Reference Comment
Δr-2.cal/mol*KHPMSField, 1969gas phase; Entropy change is questionable

Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C7H15O2+ + 1-Butanol, 3-methyl-, acetate = (C7H15O2+ • 1-Butanol, 3-methyl-, acetate)

By formula: C7H15O2+ + C7H14O2 = (C7H15O2+ • C7H14O2)

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

Quantity Value Units Method Reference Comment
Δr9.1kcal/molHPMSField, 1969gas phase; Entropy change is questionable
Quantity Value Units Method Reference Comment
Δr-2.cal/mol*KHPMSField, 1969gas phase; Entropy change is questionable

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


References

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

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]

Brown, 1906
Brown, J.C., The critical temperature and value of ml/theta of some carbon compounds, J. Chem. Soc., Trans., 1906, 89, 311. [all data]

Verevkin and Heintz, 1999
Verevkin, Sergey P.; Heintz, Andreas, Determination of Vaporization Enthalpies of the Branched Esters from Correlation Gas Chromatography and Transpiration Methods, J. Chem. Eng. Data, 1999, 44, 6, 1240-1244, https://doi.org/10.1021/je990122a . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Espinosa Diaz, Guetachew, et al., 1999
Espinosa Diaz, M.A.; Guetachew, T.; Landy, P.; Jose, J.; Voilley, A., Experimental and estimated saturated vapour pressures of aroma compounds, Fluid Phase Equilibria, 1999, 157, 2, 257-270, https://doi.org/10.1016/S0378-3812(99)00016-3 . [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]

Terres, Brinkmann, et al., 1959
Terres, E.; Brinkmann, L.; Fischer, D.; Hüllstrung, D.; Loz, W.; Weisbrod, G., Brennst.-Chem., 1959, 40, 279. [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]

Usanovich and Dembitskii, 1959
Usanovich, M.; Dembitskii, A., Vapor Pressure of Systems of Tin Chloride with Ethers, Zh. Obshch. Khim., 1959, 29, 1771-1781. [all data]

Field, 1969
Field, F.H., Chemical Ionization Mass Spectrometry. IX. Temperature and Pressure Studies with Benzyl Acetate and t-Amyl Acetate, J. Am. Chem. Soc., 1969, 91, 11, 2827, https://doi.org/10.1021/ja01039a002 . [all data]


Notes

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