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, Reaction thermochemistry data, Henry's Law 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 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 | 27.24 | atm | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.20 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11.1 ± 0.05 | kcal/mol | GS | Verevkin and Heintz, 1999 | Based on data from 278. to 305. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
415.2 | 0.995 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.1 | 300. | N/A | Espinosa Diaz, Guetachew, et al., 1999 | Based on data from 230. to 435. K.; AC |
11.2 ± 0.05 | 292. | GS | Verevkin and Heintz, 1999 | Based on data from 278. to 305. K.; AC |
10.6 | 323. | A | Stephenson and Malanowski, 1987 | Based on data from 308. to 424. K.; AC |
10.8 | 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 (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
313.8 to 367.7 | 5.07476 | 1932.043 | -28.698 | Usanovich and Dembitskii, 1959 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
Go To: Top, Phase change data, Henry's Law 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: 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
By formula: C7H15O2+ + C7H14O2 = (C7H15O2+ • C7H14O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.1 | kcal/mol | HPMS | Field, 1969 | gas phase; Entropy change is questionable |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | -2. | cal/mol*K | HPMS | Field, 1969 | gas phase; Entropy change is questionable |
Henry's Law data
Go To: Top, Phase change data, Reaction thermochemistry 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/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(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
2.4 | 5000. | X | N/A |
1.7 | V | N/A |
References
Go To: Top, Phase change data, Reaction thermochemistry 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.
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
Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, References
- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction 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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