1-Butanol, 3-methyl-
- Formula: C5H12O
- Molecular weight: 88.1482
- IUPAC Standard InChI: InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
- IUPAC Standard InChIKey: PHTQWCKDNZKARW-UHFFFAOYSA-N
- CAS Registry Number: 123-51-3
- 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; Fermentation amyl alcohol; Fusel Oil; Isoamyl alcohol; Isoamylol; Isobutyl carbinol; Isopentanol; 2-Methyl-4-butanol; 3-Methyl-1-butanol; 3-Methylbutanol; Alcool amilico; Alcool isoamylique; Amylowy alkohol; iso-amylalkohol; 3-Methylbutan-1-ol; 3-Metil-butanolo; Isoamyl alcohol, primary; Butanol, 3-methyl-; Butan-1-ol, 3-methyl; i-Amyl alcohol; Isopentan-1-ol; Methyl-3-butan-1-ol; NSC 1029; UN 1105; 3-methylbutanoI; Isoamyl alcohol (3-methyl butanol)
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Gas phase thermochemistry data
Go To: Top, Condensed phase 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -71.89 | kcal/mol | N/A | Markovnik, Shvarko, et al., 1987 | Value computed using ΔfHliquid° value of -355.9±1.6 kj/mol from Markovnik, Shvarko, et al., 1987 and ΔvapH° value of 55.1 kj/mol from Chao and Rossini, 1965.; DRB |
| ΔfH°gas | -72.02 ± 0.35 | kcal/mol | Ccb | Chao and Rossini, 1965 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 44.75 ± 0.26 | 451.65 | Stromsoe E., 1970 | Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 1.09 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%.; GT |
| 46.30 ± 0.26 | 474.55 | ||
| 47.23 ± 0.26 | 488.35 | ||
| 47.96 ± 0.26 | 499.15 |
Condensed phase thermochemistry data
Go To: Top, Gas phase 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 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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -85.07 ± 0.38 | kcal/mol | Ccb | Markovnik, Shvarko, et al., 1987 | Uc =-3320.42 kJ/mol; ALS |
| ΔfH°liquid | -85.18 ± 0.14 | kcal/mol | Ccb | Chao and Rossini, 1965 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -795.08 ± 0.38 | kcal/mol | Ccb | Markovnik, Shvarko, et al., 1987 | Uc =-3320.42 kJ/mol; Corresponding ΔfHºliquid = -85.067 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -794.98 ± 0.12 | kcal/mol | Ccb | Chao and Rossini, 1965 | Corresponding ΔfHºliquid = -85.17 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 |
|---|---|---|---|
| 61.59 | 347. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 22 to 126°C.; DH |
| 50.076 | 295.52 | Zhdanov, 1945 | T = 7 to 47°C. Value is unsmoothed experimental datum.; DH |
| 50.19 | 303. | Willams and Daniels, 1924 | T = 303 to 343 K. Equation only; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Markovnik, Shvarko, et al., 1987
Markovnik, V.S.; Shvarko, O.V.; Al'khimovich, V.M.; Sachek, A.I.,
Temperature dependence of vapor pressure, of heats of formation, combustion, and vaporization of 3-methyl-1-butanol,
Termodin. Org. Soedin., 1987, 68-70. [all data]
Chao and Rossini, 1965
Chao, J.; Rossini, F.D.,
Heats of combustion, formation, and isomerization of nineteen alkanols,
J. Chem. Eng. Data, 1965, 10, 374-379. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Stromsoe E., 1970
Stromsoe E.,
Heat capacity of alcohol vapors at atmospheric pressure,
J. Chem. Eng. Data, 1970, 15, 286-290. [all data]
Swietoslawski and Zielenkiewicz, 1958
Swietoslawski, W.; Zielenkiewicz, A.,
Mean specific heats of binary positive azeotropes,
Bull. Acad. Pol. Sci. Ser. Sci. Chim., 1958, 6, 367-369. [all data]
Zhdanov, 1945
Zhdanov, A.K.,
On the thermal capacity of some pure liquids and azeotropic mixtures,
Zhur. Obshch. Khim., 1945, 15, 895-902. [all data]
Willams and Daniels, 1924
Willams, J.W.; Daniels, F.,
The specific heats of certain organic liquids at elevated temperatures,
J. Am. Chem. Soc., 1924, 46, 903-917. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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