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1,3-Butanediol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-433. ± 3.kJ/molCcbGardner and Hussain, 1972ALS
Deltafgas-447.1kJ/molN/AMoureu and Dode, 1937Value computed using «DELTA»fHliquid° value of -515.1 kj/mol from Moureu and Dode, 1937 and «DELTA»vapH° value of 68.0 kj/mol from Gardner and Hussain, 1972.; DRB

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 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
Deltafliquid-501. ± 2.kJ/molCcbGardner and Hussain, 1972ALS
Deltafliquid-515.1kJ/molCcbMoureu and Dode, 1937ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2502.2 ± 2.1kJ/molCcbGardner and Hussain, 1972Corresponding «DELTA»fliquid = -500.99 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-2488.kJ/molCcbMoureu and Dode, 1937Corresponding «DELTA»fliquid = -515.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
227.2303.Kawaizumi, Otake, et al., 1972DH

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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil480. ± 3.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap72.6 ± 0.3kJ/molGSVerevkin, 2007Based on data from 288. - 332. K.; AC
Deltavap72.8 ± 0.6kJ/molCErmelinda Eusébio, Lopes Jesus, et al., 2003AC
Deltavap74.5 ± 1.0kJ/molEBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
Deltavap68.0kJ/molN/AGardner and Hussain, 1972DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
72.3 ± 0.8320.EBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
68.3 ± 0.7360.EBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
64.1 ± 0.6400.EBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
59.5 ± 0.5440.EBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
54.4 ± 0.6480.EBSteele, Chirico, et al., 1996Based on data from 365. - 518. K.; AC
67.6377.AStephenson and Malanowski, 1987Based on data from 362. - 483. K.; AC
68. ± 2.373.VGardner and Hussain, 1972ALS
59.7398.N/ASchierholtz and Staples, 1935Based on data from 373. - 423. K.; AC
58.1451.N/ASchierholtz and Staples, 1935Based on data from 423. - 480. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
295.4 - 479.78.580876105.167230.59Stull, 1947Coefficents calculated by NIST from author's data.

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
5.0×10+6 EN/AValue obtained by missing citation using the group contribution method.

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

Electron affinity determinations

EA (eV) Reference Comment
0.0080 ± 0.0010Carles, Desfrancois, et al., 2001 

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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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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-1817
NIST MS number 227736

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Gardner and Hussain, 1972
Gardner, P.J.; Hussain, K.S., The standard enthalpies of formation of some aliphatic diols, J. Chem. Thermodyn., 1972, 4, 819-827. [all data]

Moureu and Dode, 1937
Moureu, H.; Dode, M., Chaleurs de formation de l'oxyde d'ethylene, de l'ethanediol et de quelques homologues, Bull. Soc. Chim. France, 1937, 4, 637-647. [all data]

Kawaizumi, Otake, et al., 1972
Kawaizumi, F.; Otake, T.; Nomura, H.; Miyahara, Y., Heat capacities of aqueous solutions of ethylene glycol, propylene glycol and 1,3-butanediol, Nippon Kagaku. Kaishi, 1972, 1972, 1733-1776. [all data]

Verevkin, 2007
Verevkin, Sergey P., Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols, J. Chem. Eng. Data, 2007, 52, 1, 301-308, https://doi.org/10.1021/je060419q . [all data]

Ermelinda Eusébio, Lopes Jesus, et al., 2003
Ermelinda Eusébio, M.; Lopes Jesus, A.J.; Cruz, Mafalda S.C.; Leitão, M. Luisa P.; Simões Redinha, J., Enthalpy of vaporisation of butanediol isomers, The Journal of Chemical Thermodynamics, 2003, 35, 1, 123-129, https://doi.org/10.1016/S0021-9614(02)00306-3 . [all data]

Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate, J. Chem. Eng. Data, 1996, 41, 6, 1255-1268, https://doi.org/10.1021/je9601117 . [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]

Schierholtz and Staples, 1935
Schierholtz, O.J.; Staples, M.L., Vapor Pressures of Certain Glycols, J. Am. Chem. Soc., 1935, 57, 12, 2709-2711, https://doi.org/10.1021/ja01315a106 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Carles, Desfrancois, et al., 2001
Carles, S.; Desfrancois, C.; Schermann, J.P.; Jalbout, A.F.; Adamowicz, L., Dipole-bound anion of 1,3-butanediol. Ab initio and Rydberg electron transfer spectroscopy study, Chem. Phys., 2001, 334, 374-380. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References