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1,3-Propanediol

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Gas 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-97.6 ± 1.2kcal/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989
Deltafgas-93.7 ± 0.8kcal/molCcbGardner and Hussain, 1972 

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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-114.9 ± 1.2kcal/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989
Deltafliquid-111.1 ± 0.6kcal/molCcbGardner and Hussain, 1972 
Quantity Value Units Method Reference Comment
Deltacliquid-440.5 ± 1.2kcal/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; Corresponding «DELTA»fliquid = -114.9 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-444.3 ± 0.54kcal/molCcbGardner and Hussain, 1972Corresponding «DELTA»fliquid = -111.1 kcal/mol (simple calculation by NIST; no Washburn corrections)

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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil487. ± 3.KAVGN/AAverage of 11 out of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus332.KN/ALipkin and Layloff, 1970Uncertainty assigned by TRC = 2. K; TRC
Tfus246.5KN/AAnonymous, 1953Uncertainty assigned by TRC = 0.6 K; TRC
Tfus241.15KN/AGallaugher and Hibbert, 1936Uncertainty assigned by TRC = 0.7 K; TRC
Quantity Value Units Method Reference Comment
Ttriple245.5KN/AKnauth and Sabbah, 1990, 2Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltavap17. ± 1.kcal/molAVGN/AAverage of 11 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
383.20.016Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
13.7347.AStephenson and Malanowski, 1987Based on data from 332. - 448. K. See also Stull, 1947.; AC
17.4 ± 0.5383.VGardner and Hussain, 1972ALS
13.83273.VGallaugher and Hibbert, 1937ALS
15.1408.N/ASchierholtz and Staples, 1935Based on data from 383. - 433. K.; AC
14.4460.N/ASchierholtz and Staples, 1935Based on data from 433. - 488. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
332.6 - 487.46.289523105.0186.101Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.72249.DSCJabrane, Létoffé, et al., 1998AC

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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

1,3-Propanediol + Acetone = 1,3-Dioxane, 2,2-dimethyl- + Water

By formula: C3H8O2 + C3H6O = C6H12O2 + H2O

Quantity Value Units Method Reference Comment
Deltar-5.5kcal/molEqkAnteunis and Rommelaere, 1970liquid phase

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
910000. MN/AValue at T = 293. K.

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Quantity Value Units Method Reference Comment
Proton affinity (review)209.4kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity197.4kcal/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
>203.3Bouchoux, Buisson, et al., 2003MM
>200.3Bouchoux, Buisson, et al., 2003MM
>205.0 ± 0.1Bouchoux, Buisson, et al., 2003MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
196.0Bouchoux, Buisson, et al., 2003MM
193.1Bouchoux, Buisson, et al., 2003MM
197.7 ± 0.05Bouchoux, Buisson, et al., 2003MM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5O+10.42 ± 0.05?EIBurgers, Terlouw, et al., 1982LBLHLM
C2H6O+10.80CH2OEIPostma, Ruttink, et al., 1986LBLHLM
C2H6O+11.0 ± 0.1CH2OEIHolmes, Lossing, et al., 1982LBLHLM

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 134018

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), NIST Free Links, 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

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30150.820.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedApiezon L160.781.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedSE-30175.812.Casteignau and Villessot, 1968Column length: 3. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPEG-2000152.1820.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000179.1790.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000180.1789.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1770.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1799.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedCarbowax 20M175.1747.Casteignau and Villessot, 1968Column length: 3. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1814.Peng, 200015. m/0.53 mm/1. «mu»m, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-1793.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1793.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1820.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1789.Peng, Yang, et al., 1991Program: not specified

References

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

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

Knauth and Sabbah, 1990
Knauth, P.; Sabbah, R., Energetics of intra- and intermolecular bonds in «omega»-alkanediols (II) Thermochemical study of 1,2-ethanediol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol at 298.15K, Struct. Chem., 1990, 1, 43-46. [all data]

Knauth and Sabbah, 1989
Knauth, P.; Sabbah, R., Combustion calorimetry on milligram samples of liquid substances with a CRMT rocking bomb calorimeter. Application to the study of «omega»-alkanediol at 298.15 K, J. Chem. Thermodyn., 1989, 21, 203-210. [all data]

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]

Lipkin and Layloff, 1970
Lipkin, D.; Layloff, T., Cyclic Sulfite and Sulfate Esters of Polymethylene Glycols, J. Chem. Eng. Data, 1970, 15, 450. [all data]

Anonymous, 1953
Anonymous, R., , Physical Properties of Chemical Substances, Dow Chemical Company, 1953. [all data]

Gallaugher and Hibbert, 1936
Gallaugher, A.F.; Hibbert, H., Studies on reactions relating to carbohydrates and polysaccharides: xlix molecular weight, molar refraction, freezing point and other properties of the polyethylene glycols and their derivatives, J. Am. Chem. Soc., 1936, 58, 813. [all data]

Knauth and Sabbah, 1990, 2
Knauth, P.; Sabbah, R., Can. J. Chem., 1990, 68, 731. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

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]

Gallaugher and Hibbert, 1937
Gallaugher, A.F.; Hibbert, H., Studies on reactions relating to carbohydrates and polysaccharides. LV. Vapor pressures of the polyethylene glycols and their derivatives, J. Am. Chem. Soc., 1937, 59, 2521-2525. [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]

Jabrane, Létoffé, et al., 1998
Jabrane, S.; Létoffé, J.M.; Claudy, P., Study of the thermal behaviour of 1,3-propanediol and its aqueous solutions, Thermochimica Acta, 1998, 311, 1-2, 121-127, https://doi.org/10.1016/S0040-6031(97)00416-4 . [all data]

Anteunis and Rommelaere, 1970
Anteunis, M.; Rommelaere, Y., NMR experiments on acetals. XXIX. The ease of acetonide formation of some glycols, Bull. Soc. Chim. Belg., 1970, 79, 523-530. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Bouchoux, Buisson, et al., 2003
Bouchoux, G.; Buisson, D.A.; Bourcier, S.; Sablier, M., Application of the kinetic method to bifunctional bases. ESI tandem quadrupole experiments, Int. J. Mass Spectrom., 2003, 228, 1035. [all data]

Burgers, Terlouw, et al., 1982
Burgers, P.C.; Terlouw, J.K.; Holmes, J.L., The vinyloxonium cation, CH2=CH-OH2+, a stable [C2H5O]+ species in the gas phase, Org. Mass Spectrom., 1982, 17, 369. [all data]

Postma, Ruttink, et al., 1986
Postma, R.; Ruttink, P.J.A.; Van Baar, B.; Terlouw, J.K.; Holmes, J.L.; Burgers, P.C., Isometric distonic and H-bridged [C2H6O]+ radical cations, Chem. Phys. Lett., 1986, 123, 409. [all data]

Holmes, Lossing, et al., 1982
Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C., The radical cation [CH2OH2]+ and related stable gas phase ion-dipole complexes, J. Am. Chem. Soc., 1982, 104, 2931. [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [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]

Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention, Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [all data]

Anderson, Jurel, et al., 1973
Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., 1973, 1, 51-63. [all data]

Peng, 2000
Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References