Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

1-Butanol, 2-ethyl-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Condensed phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference
246.65298.15Ortega, 1986
252.82298.15Benson, D'Arcy, et al., 1985

Phase change data

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 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
Tboil421. ± 3.KAVGN/AAverage of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus158.75KN/AAnonymous, 1968TRC
Quantity Value Units Method Reference Comment
Deltavap60.3 ± 0.3kJ/molGSKulikov, Verevkin, et al., 2001Based on data from 275. - 313. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
53.1336.AStephenson and Malanowski, 1987Based on data from 321. - 426. K.; AC
65.4280.AStephenson and Malanowski, 1987Based on data from 262. - 295. K. See also Thomas, Meatyard, et al., 1979.; AC
59.6313.N/AWilhoit and Zwolinski, 1973Based on data from 298. - 426. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: John E. Bartmess

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

C6H13O- + Hydrogen cation = 1-Butanol, 2-ethyl-

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Deltar1561. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Deltar1533. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

Gas phase ion energetics data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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: John E. Bartmess

De-protonation reactions

C6H13O- + Hydrogen cation = 1-Butanol, 2-ethyl-

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Deltar1561. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Deltar1533. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

IR Spectrum

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L120.809.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.819.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedSE-30100.834.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.838.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.833.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedApiezon L130.802.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L190.806.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedSE-30836.Peng, Ding, et al., 1988Supelcoport; 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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1355.Claudela, Dirningera, et al., 200260. m/0.32 mm/0.5 «mu»m, He, 2.7 K/min, 235. C @ 30. min; Tstart: 67. C
CapillarySupelcowax-101310.Chung, 199960. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryDB-Wax1305.Cha, Kim, et al., 199860. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 3. K/min, 200. C @ 60. min
CapillaryDB-Wax1318.Shimoda, Peralta, et al., 199660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 50. C; Tend: 230. C

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1291.Boulanger and Crouzet, 200030. m/0.25 mm/0.25 «mu»m, H2; Program: 60C(3min) => 2C/min => 220C => 5C/min => 250C (15min)

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedSE-30100.834.Zhou and Wu, 2007Column length: 1. m

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone834.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone826.Feng and Mu, 2007Program: not specified
CapillaryMethyl Silicone834.Kou, Zhang, et al., 2006Program: not specified
CapillaryMethyl Silicone834.Fu and Wang, 2004Program: not specified
CapillaryPolydimethyl siloxane826.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone826.Estrada and Gutierrez, 1999Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1302.Selli, 200730. m/0.32 mm/0.50 «mu»m, Hydrogen; Program: 60 0C (3 min) 2 0C/min -> 220 0C 3 0C/min -> 245 0C (20 min)
CapillaryDB-Wax1312.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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]

Anonymous, 1968
Anonymous, X., Chemicals and Plastics Physical Properties, 1968, Union Carbide Corp., product bulletin, 1968. [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, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References