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3-Pentanol, 2,4-dimethyl-

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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
Tboil411. ± 5.KAVGN/AAverage of 18 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
51.8328.CWeber and Defibaugh, 1996AC
48.8343.CWeber and Defibaugh, 1996AC
45.7358.CWeber and Defibaugh, 1996AC
53.6322.AStephenson and Malanowski, 1987Based on data from 307. - 412. K. See also Wilhoit and Zwolinski, 1973.; 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

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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

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

C7H15O- + Hydrogen cation = 3-Pentanol, 2,4-dimethyl-

By formula: C7H15O- + H+ = C7H16O

Quantity Value Units Method Reference Comment
Deltar1551. ± 13.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1523. ± 13.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

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

C7H15O- + Hydrogen cation = 3-Pentanol, 2,4-dimethyl-

By formula: C7H15O- + H+ = C7H16O

Quantity Value Units Method Reference Comment
Deltar1551. ± 13.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1523. ± 13.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

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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IR 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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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)

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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

Spectrum

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Mass spectrum
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Additional Data

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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 Japan AIST/NIMC Database- Spectrum MS-NW- 962
NIST MS number 230228

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

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L120.820.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.831.Bogoslovsky, Anvaer, et al., 1978Celite 545

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

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Column type Active phase I Reference Comment
CapillaryDB-5827.Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

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

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Column type Active phase I Reference Comment
CapillaryVF-5MS838.Tret'yakov, 200730. m/0.25 mm/0.25 «mu»m, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101828.Anker, Jurs, et al., 19902. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone821.Feng and Mu, 2007Program: not specified
CapillarySE-30828.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxane821.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone821.Estrada and Gutierrez, 1999Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPEG100.1220.Dowling, Evans, et al., 1990Phasesep W (10 %)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1157.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1157.Vinogradov, 2004Program: not specified
CapillarySupelcowax1187.Garneau, Bouhajib, et al., 1994Column length: 30. m; Column diameter: 0.25 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5132.11Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

References

Go To: Top, 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.

Weber and Defibaugh, 1996
Weber, Lloyd A.; Defibaugh, Dana R., Vapor Pressure of Pentafluorodimethyl Ether, J. Chem. Eng. Data, 1996, 41, 3, 382-385, https://doi.org/10.1021/je950217m . [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]

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]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [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]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [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]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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]

Dowling, Evans, et al., 1990
Dowling, J.J.; Evans, M.B.; Haken, J.K., Gas-liquid chromatography in qualitative analysis. XVIII. Study of the dependence of the retention behavior of polyoxyethylene glycol columns on the nature of the support and phase loading, J. Chromatogr., 1990, 500, 355-365, https://doi.org/10.1016/S0021-9673(00)96077-1 . [all data]

Garneau, Bouhajib, et al., 1994
Garneau, F.X.; Bouhajib, M.; Collin, G.J.; Gagnon, M.; ApSimon, J.W., The glycosidically bound volatile compounds of Picea mariana (Mill.) B.S.P., J. Essent. Oil Res., 1994, 6, 1, 43-46, https://doi.org/10.1080/10412905.1994.9698323 . [all data]


Notes

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