1-Butanol, 3-methyl-, acetate
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
- CAS Registry Number: 123-92-2
- 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: Isopentyl alcohol, acetate; Acetic acid, 3-methylbutyl ester; Banana oil; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetate; Pear oil; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; CH3C(O)O(CH2)2CH(CH3)2; Isopentyl ethanoate; 3-Methyl-1-butanol acetate; 3-Methylbutyl ethanoate; Acetic acid, isopentyl ester; 2-Methylbutyl ethanoate; Isoamylester kyseliny octove; i-Amyl acetate; 3-Methylbutyl ester of acetic acid; β-Methyl butyl acetate; 3-Methyl butyl ester acetic acid; Amyl acetate ester; Amyl acetate, common; Isopentyl ester acetic acid; Acetic acid, isoamyl ester; 3-Methyl-1-butanyl acetate; 3-methyl-but-1-yl acetate; 1-Butanol, 3-methyl-, 1-acetate; NSC 9260; Isopentyl alcohol, acetate pear oil; Jargonelle pear essence; 3-methyl-1-butyl acetate (isoamyl acetate)
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Phase change data
Go To: Top, IR Spectrum, 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:
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 |
---|---|---|---|---|---|
Tboil | 414. ± 3. | K | AVG | N/A | Average of 23 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 586.1 | K | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tc | 599.33 | K | N/A | Brown, 1906 | Uncertainty assigned by TRC = 6. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 27.60 | bar | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.20 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 46.4 ± 0.2 | kJ/mol | GS | Verevkin and Heintz, 1999 | Based on data from 278. to 305. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
415.2 | 1.01 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
46.4 | 300. | N/A | Espinosa Diaz, Guetachew, et al., 1999 | Based on data from 230. to 435. K.; AC |
46.8 ± 0.2 | 292. | GS | Verevkin and Heintz, 1999 | Based on data from 278. to 305. K.; AC |
44.3 | 323. | A | Stephenson and Malanowski, 1987 | Based on data from 308. to 424. K.; AC |
45.1 | 328. | N/A | Terres, Brinkmann, et al., 1959 | Based 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 (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
313.8 to 367.7 | 5.08047 | 1932.043 | -28.698 | Usanovich and Dembitskii, 1959 | Coefficents calculated by NIST from author's data. |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-400 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- VAPOR (8 MICROLITER AT 150 C); PERKIN-ELMER 180; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2-3 CM-1 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, 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
View image of digitized spectrum (can be printed in landscape orientation).
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, 1998. |
NIST MS number | 291294 |
References
Go To: Top, Phase change data, IR Spectrum, 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.
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]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature 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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