2-Butanol, 2-methyl-, acetate
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChI: InChI=1S/C7H14O2/c1-5-7(3,4)9-6(2)8/h5H2,1-4H3
- IUPAC Standard InChIKey: JCCIFDCPHCKATH-UHFFFAOYSA-N
- CAS Registry Number: 625-16-1
- 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: tert-Pentyl Alcohol, acetate; tert-Pentyl Acetate; CH3C(O)OC(CH3)2CH2CH3; Acetic acid, 1,1-dimethylpropyl ester; 1,1-Dimethylpropyl acetate; tert-Amyl acetate; tert-Amyl ethanoate
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -128.8 ± 0.36 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 |
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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -139.1 ± 0.36 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -997.51 ± 0.36 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 | Corresponding ΔfHºliquid = -139.1 kcal/mol (simple calculation by NIST; no Washburn corrections) |
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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 396.65 | K | N/A | Mazdiyasni, Lynch, et al., 1966 | Uncertainty assigned by TRC = 0.6 K; TRC |
| Tboil | 393.15 | K | N/A | Young and Webb, 1951 | Uncertainty assigned by TRC = 1. K; TRC |
| Tboil | 397.65 | K | N/A | Munch, 1926 | Uncertainty assigned by TRC = 1. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 9.63 | kcal/mol | GS | Verevkin and Emel'yanenko, 2008 | Based on data from 274. to 308. K.; AC |
| ΔvapH° | 10.23 ± 0.081 | kcal/mol | V | Verevkin, Beckhaus, et al., 1996 | ALS |
| ΔvapH° | 10.2 | kcal/mol | N/A | Verevkin, Beckhaus, et al., 1996 | DRB |
| ΔvapH° | 10.2 ± 0.07 | kcal/mol | GS | Verevkin, Beckhaus, et al., 1996 | Based on data from 274. to 308. K.; AC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 10.2 | 209. | CGC | Matos, Miranda, et al., 2000 | AC |
Mass spectrum (electron ionization)
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| 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 | W. UTILIZATION R & D DIV., U.S. DEPT. OF AGRIC., ALBANY, CAL. |
| NIST MS number | 25799 |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 120. | 753. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 764. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 917. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 793. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-351 | 1003. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Verevkin, Beckhaus, et al., 1996
Verevkin, S.P.; Beckhaus, H.-D.; Belen'kaja, R.S.; Rakus, K.; Ruchardt, C.,
Geminal substituent effects Part 9. Standard enthalpies of formation and strain free increments of branched esters and ethers,
Thermochim. Acta, 1996, 279, 47-64. [all data]
Mazdiyasni, Lynch, et al., 1966
Mazdiyasni, K.S.; Lynch, C.T.; Smith, J.S.,
High Purity Tertiary-Amyl Acetate. Synthesis and Properties,
J. Chem. Eng. Data, 1966, 11, 277. [all data]
Young and Webb, 1951
Young, W.G.; Webb, I.D.,
J. Am. Chem. Soc., 1951, 73, 780. [all data]
Munch, 1926
Munch, J.C.,
The Refractometric Determination of Alcohols and Esters in Aqueous and in Cottonseed Oil Solutions,
J. Am. Chem. Soc., 1926, 48, 994-1003. [all data]
Verevkin and Emel'yanenko, 2008
Verevkin, Sergey P.; Emel'yanenko, Vladimir N.,
Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters,
Fluid Phase Equilibria, 2008, 266, 1-2, 64-75, https://doi.org/10.1016/j.fluid.2008.02.001
. [all data]
Matos, Miranda, et al., 2000
Matos, M.A.R.; Miranda, M.S.; Morais, V.M.F.,
Calorimetric and Theoretical Determination of Standard Enthalpies of Formation of Dimethoxy- and Trimethoxybenzene Isomers,
J. Phys. Chem. A, 2000, 104, 40, 9260-9265, https://doi.org/10.1021/jp001928g
. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids,
J. Chromatogr., 1984, 288, 51-69, https://doi.org/10.1016/S0021-9673(01)93681-7
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid 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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