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1,4-Butanediol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-426.0 ± 5.7kJ/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989
Deltafgas-427. ± 3.kJ/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 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-505.3 ± 5.7kJ/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; ALS
Deltafliquid-503. ± 2.kJ/molCcbGardner and Hussain, 1972ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2495.5 ± 5.7kJ/molCcrKnauth and Sabbah, 1990see Knauth and Sabbah, 1989; Corresponding «DELTA»fliquid = -507.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-2499.9 ± 2.0kJ/molCcbGardner and Hussain, 1972Corresponding «DELTA»fliquid = -503.25 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid223.4J/mol*KN/ANistratov, Babinkov, et al., 1979DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
200.1298.15Nistratov, Babinkov, et al., 1979T = 5 to 320 K.; DH
178.297.79Petit and TerMinassian, 1974T = 297 to 470 K. Value is unsmoothed experimental datum.; DH

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil503.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil502.88KN/AMarkovnik, Sachek, et al., 1981Uncertainty assigned by TRC = 0.05 K; TRC
Tboil501.15KN/AMellan, 1962Uncertainty assigned by TRC = 2. K; TRC
Tboil503.15KN/AMellan, 1962Uncertainty assigned by TRC = 2. K; TRC
Tboil501.15KN/AClendenning, Macdonald, et al., 1950Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus300. ± 40.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple289.9KN/AKnauth and Sabbah, 1990, 2Uncertainty assigned by TRC = 0.1 K; TRC
Ttriple293.58KN/AVasil'ev and Petrov, 1984Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple293.38KN/ANistratov, Babinkov, et al., 1979, 2Uncertainty assigned by TRC = 0.1 K; TRC
Ttriple293.58KN/ANistratov, Babinkov, et al., 1979, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc727.KN/AWilson, Wilson, et al., 1996Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Pc62.20barN/AWilson, Wilson, et al., 1996Uncertainty assigned by TRC = 1.50 bar; TRC
Quantity Value Units Method Reference Comment
Deltavap78. ± 3.kJ/molAVGN/AAverage of 8 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
393.20.013Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
72.395.AStephenson and Malanowski, 1987Based on data from 380. - 510. K.; AC
77. ± 2.419.VGardner and Hussain, 1972ALS

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
18.700293.58Nistratov, Babinkov, et al., 1979DH
18.7293.6Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
63.72293.58Nistratov, Babinkov, et al., 1979DH

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

C4H9O2- + Hydrogen cation = 1,4-Butanediol

By formula: C4H9O2- + H+ = C4H10O2

Quantity Value Units Method Reference Comment
Deltar1490. ± 10.kJ/molG+TSCrowder and Bartmess, 1993gas phase; «DELTA»Gacid at 80°C
Quantity Value Units Method Reference Comment
Deltar1484. ± 8.4kJ/molIMRECrowder and Bartmess, 1993gas phase; «DELTA»Gacid at 80°C
Deltar1507.1 ± 1.3kJ/molCIDCHouriet, Tabet, et al., 1984gas phase; value altered from reference due to change in acidity scale

(Chlorine anion bullet 1,4-Butanediol) + 1,4-Butanediol = (Chlorine anion bullet 21,4-Butanediol)

By formula: (Cl- bullet C4H10O2) + C4H10O2 = (Cl- bullet 2C4H10O2)

Quantity Value Units Method Reference Comment
Deltar88.7 ± 3.3kJ/molTDAsZhang, Beglinger, et al., 1995gas phase
Quantity Value Units Method Reference Comment
Deltar44.4 ± 4.2kJ/molTDAsZhang, Beglinger, et al., 1995gas phase

Chlorine anion + 1,4-Butanediol = (Chlorine anion bullet 1,4-Butanediol)

By formula: Cl- + C4H10O2 = (Cl- bullet C4H10O2)

Quantity Value Units Method Reference Comment
Deltar126. ± 7.1kJ/molTDAsZhang, Beglinger, et al., 1995gas phase
Quantity Value Units Method Reference Comment
Deltar73.2 ± 4.2kJ/molTDAsZhang, Beglinger, et al., 1995gas 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
>100000. EN/AValue obtained by missing citation using the group contribution method.
<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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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)915.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity854.9kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
>875.0Bouchoux, Buisson, et al., 2003MM
>871.7Bouchoux, Buisson, et al., 2003MM
>884.3 ± 0.5Bouchoux, Buisson, et al., 2003MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
843.5Bouchoux, Buisson, et al., 2003MM
841.2Bouchoux, Buisson, et al., 2003MM
852.9 ± 0.5Bouchoux, Buisson, et al., 2003MM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.1 ± 0.1H2O+CH2OEIHolmes, Mommers, et al., 1984LBLHLM
C3H8O+10.70 ± 0.05CH2OEIHolmes, Mommers, et al., 1984LBLHLM

De-protonation reactions

C4H9O2- + Hydrogen cation = 1,4-Butanediol

By formula: C4H9O2- + H+ = C4H10O2

Quantity Value Units Method Reference Comment
Deltar1490. ± 10.kJ/molG+TSCrowder and Bartmess, 1993gas phase; «DELTA»Gacid at 80°C; B
Quantity Value Units Method Reference Comment
Deltar1484. ± 8.4kJ/molIMRECrowder and Bartmess, 1993gas phase; «DELTA»Gacid at 80°C; B
Deltar1507.1 ± 1.3kJ/molCIDCHouriet, Tabet, et al., 1984gas phase; value altered from reference due to change in acidity scale; B

Ion clustering 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Chlorine anion + 1,4-Butanediol = (Chlorine anion bullet 1,4-Butanediol)

By formula: Cl- + C4H10O2 = (Cl- bullet C4H10O2)

Quantity Value Units Method Reference Comment
Deltar126. ± 7.1kJ/molTDAsZhang, Beglinger, et al., 1995gas phase
Quantity Value Units Method Reference Comment
Deltar73.2 ± 4.2kJ/molTDAsZhang, Beglinger, et al., 1995gas phase

(Chlorine anion bullet 1,4-Butanediol) + 1,4-Butanediol = (Chlorine anion bullet 21,4-Butanediol)

By formula: (Cl- bullet C4H10O2) + C4H10O2 = (Cl- bullet 2C4H10O2)

Quantity Value Units Method Reference Comment
Deltar88.7 ± 3.3kJ/molTDAsZhang, Beglinger, et al., 1995gas phase
Quantity Value Units Method Reference Comment
Deltar44.4 ± 4.2kJ/molTDAsZhang, Beglinger, et al., 1995gas phase

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 Forensic Spectral Research
State GAS
Instrument Nicolet Nexus
Path length 8.36
Resolution 4.0009
Data processing small amount of water vapor stubtracted out
Sample description 99+% ALDRICH 24,055-9 LOT#06606M;
7cm gold plated vapor cell with KBr windows
Sample temp. (C) 230 C

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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291303

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, Ion clustering 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L160.900.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedSE-30175.931.Casteignau and Villessot, 1968Column length: 3. m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedPEG-2000179.1890.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000180.1911.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1870.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1911.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1912.4Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1922.Peng, 200015. m/0.53 mm/1. «mu»m, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1861.Shibamoto, 1987Program: 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, Ion clustering 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]

Nistratov, Babinkov, et al., 1979
Nistratov, V.P.; Babinkov, A.G.; Shvetsova, K.G.; Lapteva, S.A., Heat capacity and termodynamic functions of tetramethyleneglycol, Termodin. Org. Soedin., 1979, (8), 33-36. [all data]

Petit and TerMinassian, 1974
Petit, J.C.; TerMinassian, L., Measurements of (dV/dT)p, (dV/dP)T, and (dH/dT)p by flux calorimetry, J. Chem. Thermodynam., 1974, 6, 1139-1152. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Markovnik, Sachek, et al., 1981
Markovnik, V.S.; Sachek, A.I.; Peshchenko, A.D.; Shvaro, O.V.; Andreyevskii, D.N., Vapor pressure of some glycols in Terodinamika Organ. Soedinenii., Gorkii, p 54, 1981. [all data]

Mellan, 1962
Mellan, I., Polyhydric Alcohols, Spartan Books: Washington, DC, 1962. [all data]

Clendenning, Macdonald, et al., 1950
Clendenning, K.A.; Macdonald, F.J.; Wright, D.E., Effects of position isomerism on the physical properties of glycols, Can. J. Res., Sect. B, 1950, 28, 608-22. [all data]

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

Vasil'ev and Petrov, 1984
Vasil'ev, I.A.; Petrov, V.M., Thermodynamic Properties of Oxygen-containing Organic Compounds, Handbook, Soedinenii: Khimya, Leningrad, p 240, 1984. [all data]

Nistratov, Babinkov, et al., 1979, 2
Nistratov, V.P.; Babinkov, A.G.; Shvetsova, K.G.; Kapteva, S.A., Heat capacity and thermodynamic functions of tetramethylene glycol., Termodin. Org. Soedin., 1979, No. 8, 33. [all data]

Wilson, Wilson, et al., 1996
Wilson, L.C.; Wilson, H.L.; Wilding, W.V.; Wilson, G.M., Critical Point Measurements for Fourteen Compounds by a Static Method and a Flow Method, J. Chem. Eng. Data, 1996, 41, 1252-4. [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Crowder and Bartmess, 1993
Crowder, C.; Bartmess, J., The Gas Phase Acidities of Diols, J. Am. Soc. Mass Spectrom., 1993, 4, 9, 723, https://doi.org/10.1016/1044-0305(93)80051-Y . [all data]

Houriet, Tabet, et al., 1984
Houriet, R.; Tabet, J.-C.; Tchapla, A., Gas-phase Acidities of Aliphatic and Cyclic Diols, Spectros. Int. J., (1984),, 1984, 3, 132.. [all data]

Zhang, Beglinger, et al., 1995
Zhang, W.; Beglinger, C.; Stone, J.A., High-pressure mass spectrometric study of the gas-phase association of Cl- with alpha,omega-diols, J. Phys. Chem., 1995, 99, 30, 11673, https://doi.org/10.1021/j100030a009 . [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]

Holmes, Mommers, et al., 1984
Holmes, J.L.; Mommers, A.A.; Szulejko, J.E.; Terlouw, J.K., Two new stable [C3H8O]+ isomers: The radical cations [C3H6OH2]+, J. Chem. Soc., Chem. Commun., 1984, 165. [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]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [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]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References