1-Butanol, 2-ethyl-
- Formula: C6H14O
- Molecular weight: 102.1748
- IUPAC Standard InChIKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N
- CAS Registry Number: 97-95-0
- 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: Pseudohexyl alcohol; 2-Ethyl-1-butanol; 2-Ethylbutyl alcohol; 3-Methylolpentane; 2-Ethylbutanol; 2-Ethylbutanol-1; 3-Pentyl carbinol; 2-Ethylbutan-1-ol; UN 2275; NSC 8858
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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: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference |
---|---|---|
58.951 | 298.15 | Ortega, 1986 |
60.425 | 298.15 | Benson, D'Arcy, et al., 1985 |
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:
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 | 421. ± 3. | K | AVG | N/A | Average of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 14.4 ± 0.07 | kcal/mol | GS | Kulikov, Verevkin, et al., 2001 | Based on data from 275. to 313. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.7 | 336. | A | Stephenson and Malanowski, 1987 | Based on data from 321. to 426. K.; AC |
15.6 | 280. | A | Stephenson and Malanowski, 1987 | Based on data from 262. to 295. K. See also Thomas, Meatyard, et al., 1979.; AC |
14.2 | 313. | N/A | Wilhoit and Zwolinski, 1973 | Based on data from 298. to 426. K.; AC |
Gas phase ion energetics 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: John E. Bartmess
De-protonation reactions
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 373.1 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 366.5 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Download spectrum in JCAMP-DX format.
Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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, 1990. |
NIST MS number | 114082 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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 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. | 809. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 819. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | SE-30 | 100. | 834. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 120. | 838. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 140. | 833. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | Apiezon L | 130. | 802. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 190. | 806. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 836. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1355. | Claudela, Dirningera, et al., 2002 | 60. m/0.32 mm/0.5 μm, He, 2.7 K/min, 235. C @ 30. min; Tstart: 67. C |
Capillary | Supelcowax-10 | 1310. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | DB-Wax | 1305. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Capillary | DB-Wax | 1318. | Shimoda, Peralta, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1291. | Boulanger and Crouzet, 2000 | 30. m/0.25 mm/0.25 μm, H2; Program: 60C(3min) => 2C/min => 220C => 5C/min => 250C (15min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 100. | 834. | Zhou and Wu, 2007 | Column length: 1. m |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 834. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 826. | Feng and Mu, 2007 | Program: not specified |
Capillary | Methyl Silicone | 834. | Kou, Zhang, et al., 2006 | Program: not specified |
Capillary | Methyl Silicone | 834. | Fu and Wang, 2004 | Program: not specified |
Capillary | Polydimethyl siloxane | 826. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 826. | Estrada and Gutierrez, 1999 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1302. | Selli, 2007 | 30. m/0.32 mm/0.50 μm, Hydrogen; Program: 60 0C (3 min) 2 0C/min -> 220 0C 3 0C/min -> 245 0C (20 min) |
Capillary | DB-Wax | 1312. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ortega, 1986
Ortega, J.,
Excess molar heat capacities of the binary mixtures of cyclohexane with isomers of hexanol at 298.15 K,
Rev. Latinoam. Ing. Quim. Quim. Apl., 1986, 16, 307-315. [all data]
Benson, D'Arcy, et al., 1985
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K.,
Excess molar isobaric heat capacities of (2-methylpentan-1-ol + n-hexane) and (2-ethylbutan-1-ol + n-hexane) at 298.15 K,
J. Chem. Thermodynam., 1985, 17, 501-504. [all data]
Kulikov, Verevkin, et al., 2001
Kulikov, Dmitry; Verevkin, Sergey P.; Heintz, Andreas,
Determination of Vapor Pressures and Vaporization Enthalpies of the Aliphatic Branched C 5 and C 6 Alcohols,
J. Chem. Eng. Data, 2001, 46, 6, 1593-1600, https://doi.org/10.1021/je010187p
. [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]
Thomas, Meatyard, et al., 1979
Thomas, Leo H.; Meatyard, Robert; Smith, Harry; Davies, Gwyn H.,
Vapor pressures and molar entropies of vaporization of monohydric alcohols,
J. Chem. Eng. Data, 1979, 24, 3, 159-161, https://doi.org/10.1021/je60082a032
. [all data]
Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J.,
Physical and thermodynamic properties of aliphatic alcohols,
J. Phys. Chem. Ref. Data Suppl., 1973, 1, 2, 1. [all data]
Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W
. [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]
Pías and Gascó, 1975
Pías, J.B.; Gascó, L.,
GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols,
J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Claudela, Dirningera, et al., 2002
Claudela, P.; Dirningera, N.; Etievant, P.,
Effects of water on gas chromatographic column efficiency measurements applied to on-column injections of volatile aroma compounds,
J. Sep. Sci., 2002, 25, 5-6, 365-370, https://doi.org/10.1002/1615-9314(20020401)25:5/6<365::AID-JSSC365>3.0.CO;2-Y
. [all data]
Chung, 1999
Chung, H.Y.,
Volatile components in fermented soybean (Glycine max) curds,
J. Agric. Food Chem., 1999, 47, 7, 2690-2696, https://doi.org/10.1021/jf981166a
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y.,
Headspace gas analysis of fish sauce,
J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u
. [all data]
Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu,
Food Chem., 2000, 70, 4, 463-470, https://doi.org/10.1016/S0308-8146(00)00112-6
. [all data]
Zhou and Wu, 2007
Zhou, L.; Wu, Q.,
Model of artificial neural network for quantitative structure-retention relations of saturated alcohols,
J. Southwest Univ. (Nat. Sci. Edn.), 2007, 33, 6, 1369-1372. [all data]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]
Feng and Mu, 2007
Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]
Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J.,
Stidy on the relationships between structures and gas chromatographic retention indices of alcohols,
Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]
Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q.,
Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector,
J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
. [all data]
Selli, 2007
Selli, S.,
Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck),
J. Food Quality, 2007, 30, 3, 330-341, https://doi.org/10.1111/j.1745-4557.2007.00124.x
. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy 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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