Isobutyl acetate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N
- CAS Registry Number: 110-19-0
- 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. - Other names: Acetic acid, 2-methylpropyl ester; Acetic acid, isobutyl ester; β-Methylpropyl ethanoate; 2-Methylpropyl acetate; 2-Methyl-1-propyl acetate; Acetate d'isobutyle; Isobutyl ethanoate; 2-Methylpropyl ethanoate; Isobutylester kyseliny octove; UN 1213; 2-Methyl-1-propanol, acetate; i-Butyl acetate; NSC 8035; Isobutyl acetate fcc
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 |
---|---|---|---|---|---|
ΔcH°liquid | -844.7 | kcal/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -129.5 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
57.41 | 290. | Kurnakov and Voskresenskaya, 1936 | DH |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 390. ± 1. | K | AVG | N/A | Average of 25 out of 26 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 240.15 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 560.8 | K | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tc | 561.5 | K | N/A | Nadezhdin, 1887 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 569.0 | K | N/A | Pawlewski, 1882 | Uncertainty assigned by TRC = 5. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 29.71 | atm | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.20 atm; TRC |
Pc | 31.38 | atm | N/A | Nadezhdin, 1887 | Uncertainty assigned by TRC = 0.6000 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.42 | mol/l | N/A | Nadezhdin, 1887 | Uncertainty assigned by TRC = 0.07 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.57 ± 0.01 | kcal/mol | V | Mathews, 1926 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.54 | 323. | N/A | Montón, Muñoz, et al., 2005 | Based on data from 308. to 391. K.; AC |
9.37 | 340. | N/A | Burguet, Montón, et al., 1996 | Based on data from 325. to 393. K.; AC |
9.51 | 267. | A | Stephenson and Malanowski, 1987 | Based on data from 252. to 391. K. See also Stull, 1947.; 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 |
---|---|---|---|---|---|
252.0 to 391. | 4.53105 | 1625.875 | -32.494 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
9.97 | PI | Watanabe, Nakayama, et al., 1962 |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center |
NIST MS number | 352254 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Schjanberg, 1935
Schjanberg, E.,
Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester.,
Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [all data]
Kurnakov and Voskresenskaya, 1936
Kurnakov, N.S.; Voskresenskaya, N.K.,
Calorimetry of liquid binary systems, Izv. Akad. Nauk SSSR,
Otdel. Mat. i Estestv. Nauk. Ser. Khim, 1936, 1936, 439-461. [all data]
Timmermans, 1952
Timmermans, J.,
Freezing points of organic compounds. VVI New determinations.,
Bull. Soc. Chim. Belg., 1952, 61, 393. [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]
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]
Mathews, 1926
Mathews, J.H.,
The accurate measurement of heats of vaporization of liquids,
J. Am. Chem. Soc., 1926, 48, 562-576. [all data]
Montón, Muñoz, et al., 2005
Montón, J.B.; Muñoz, R.; Burguet, M.C.; Torre, J. de la,
Isobaric vapor--liquid equilibria for the binary systems isobutyl alcohol+isobutyl acetate and tert-butyl alcohol+tert-butyl acetate at 20 and 101.3kPa,
Fluid Phase Equilibria, 2005, 227, 1, 19-25, https://doi.org/10.1016/j.fluid.2004.10.022
. [all data]
Burguet, Montón, et al., 1996
Burguet, M. Cruz; Montón, Juan B.; Muñoz, Rosa; Wisniak, Jaime; Segura, Hugo,
Polyazeotropy in Associating Systems: The 2-Methylpropyl Ethanoate + Ethanoic Acid System,
J. Chem. Eng. Data, 1996, 41, 5, 1191-1195, https://doi.org/10.1021/je960159k
. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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