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Benzene, 1,3-difluoro-

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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-73.91 ± 0.25kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH

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-82.20 ± 0.25kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-704.28 ± 0.17kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; ALS
Quantity Value Units Method Reference Comment
liquid53.499cal/mol*KN/AMesserly and Finke, 1970DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
38.028298.15Messerly and Finke, 1970T = 11 to 355 K.; DH
37.64298.15Good, Lacina, et al., 1962DH

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil354. - 356.KN/APCR Inc., 1990BS
Tboil356.2KN/AWeast and Grasselli, 1989BS
Tboil355.7KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Ttriple204.03KN/AMesserly and Finke, 1970, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Deltavap8.291kcal/molN/AMajer and Svoboda, 1985 
Deltavap8.27kcal/molN/AOsborn and Scott, 1980Based on data from 310. - 400. K. See also Basarová and Svoboda, 1991.; AC
Deltavap8.258kcal/molVFindlay, 1969ALS
Deltavap8.29 ± 0.05kcal/molVGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Reference Comment
7.43355.7Majer and Svoboda, 1985 

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.05204.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
1.06186.8Domalski and Hearing, 1996CAL
10.05204.0

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.19767186.77crystaline, IIcrystaline, IMesserly and Finke, 1970DH
2.0509204.03crystaline, IliquidMesserly and Finke, 1970DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.058186.77crystaline, IIcrystaline, IMesserly and Finke, 1970DH
10.05204.03crystaline, IliquidMesserly and Finke, 1970DH

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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

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

C6H3F2- + Hydrogen cation = Benzene, 1,3-difluoro-

By formula: C6H3F2- + H+ = C6H4F2

Quantity Value Units Method Reference Comment
Deltar374.0 ± 2.1kcal/molG+TSBuker, Nibbering, et al., 1997gas phase; B
Deltar<376.55 ± 0.30kcal/molG+TSBriscese and Riveros, 1975gas phase; < iPrOH; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar366.3 ± 2.0kcal/molIMREBuker, Nibbering, et al., 1997gas phase; B
Deltar<368.80kcal/molIMRBBriscese and Riveros, 1975gas phase; < iPrOH; value altered from reference due to change in acidity scale; B

Chlorine anion + Benzene, 1,3-difluoro- = (Chlorine anion bullet Benzene, 1,3-difluoro-)

By formula: Cl- + C6H4F2 = (Cl- bullet C6H4F2)

Quantity Value Units Method Reference Comment
Deltar14.6 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.6cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)ClCOOCH3, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar7.8 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Deltar7.7 ± 1.0kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

C6H4F2+ + Benzene, 1,3-difluoro- = (C6H4F2+ bullet Benzene, 1,3-difluoro-)

By formula: C6H4F2+ + C6H4F2 = (C6H4F2+ bullet C6H4F2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.2kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar27.cal/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar5.2kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

C6H6+ + Benzene, 1,3-difluoro- = (C6H6+ bullet Benzene, 1,3-difluoro-)

By formula: C6H6+ + C6H4F2 = (C6H6+ bullet C6H4F2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.9kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Chromium ion (1+) + Benzene, 1,3-difluoro- = (Chromium ion (1+) bullet Benzene, 1,3-difluoro-)

By formula: Cr+ + C6H4F2 = (Cr+ bullet C6H4F2)

Quantity Value Units Method Reference Comment
Deltar32.0kcal/molRAKRyzhov, 1999RCD

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
0.013 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.33 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.2kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity173.kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.2PEMaier and Thommen, 1981LLK
9.332 ± 0.004EQLias and Ausloos, 1978LLK
9.35SGilbert and Sandorfy, 1974LLK
9.78 ± 0.02EIMomigny and Wirtz-Cordier, 1962RDSH
9.32PEStreets and Ceasar, 1973Vertical value; LLK
9.6 ± 0.03PEKlessinger, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H2F2+15.30C2H2EIMomigny and Wirtz-Cordier, 1962RDSH

De-protonation reactions

C6H3F2- + Hydrogen cation = Benzene, 1,3-difluoro-

By formula: C6H3F2- + H+ = C6H4F2

Quantity Value Units Method Reference Comment
Deltar374.0 ± 2.1kcal/molG+TSBuker, Nibbering, et al., 1997gas phase; B
Deltar<376.55 ± 0.30kcal/molG+TSBriscese and Riveros, 1975gas phase; < iPrOH; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar366.3 ± 2.0kcal/molIMREBuker, Nibbering, et al., 1997gas phase; B
Deltar<368.80kcal/molIMRBBriscese and Riveros, 1975gas phase; < iPrOH; 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
RCD - Robert C. Dunbar

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

C6H4F2+ + Benzene, 1,3-difluoro- = (C6H4F2+ bullet Benzene, 1,3-difluoro-)

By formula: C6H4F2+ + C6H4F2 = (C6H4F2+ bullet C6H4F2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.2kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar27.cal/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar5.2kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

C6H6+ + Benzene, 1,3-difluoro- = (C6H6+ bullet Benzene, 1,3-difluoro-)

By formula: C6H6+ + C6H4F2 = (C6H6+ bullet C6H4F2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.9kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Chlorine anion + Benzene, 1,3-difluoro- = (Chlorine anion bullet Benzene, 1,3-difluoro-)

By formula: Cl- + C6H4F2 = (Cl- bullet C6H4F2)

Quantity Value Units Method Reference Comment
Deltar14.6 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.6cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)ClCOOCH3, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar7.8 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Deltar7.7 ± 1.0kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Chromium ion (1+) + Benzene, 1,3-difluoro- = (Chromium ion (1+) bullet Benzene, 1,3-difluoro-)

By formula: Cr+ + C6H4F2 = (Cr+ bullet C6H4F2)

Quantity Value Units Method Reference Comment
Deltar32.0kcal/molRAKRyzhov, 1999RCD

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)

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, 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: 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-5902
NIST MS number 230724

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

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-1641.7Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101644.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

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.

Good, Lacina, et al., 1962
Good, W.D.; Lacina, J.L.; Scott, D.W.; McCullough, J.P., Combustion calorimetry of organic fluorine compounds. The heats of combustion and formation of the difluorobenzenes, 4-fluorotoluene and m-trifluorotoluic acid, J. Phys. Chem., 1962, 66, 1529-1532. [all data]

Messerly and Finke, 1970
Messerly, J.F.; Finke, H.L., Hexafluorobenzene and 1,3-difluorobenzene. Low-temperature calorimetric studies and chemical thermodynamic properties, J. Chem. Thermodynam., 1970, 2, 867-880. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Messerly and Finke, 1970, 2
Messerly, J.F.; Finke, H.L., hexafluorobenzene and 1,3-difluorobenzene low temperature calorimetric studies and chemical thermodynamic properties, J. Chem. Thermodyn., 1970, 2, 867-80. [all data]

Osborn and Scott, 1980
Osborn, A.G.; Scott, D.W., Vapor pressures of 17 miscellanenous organic compounds, J. Chem. Thermodyn., 1980, 12, 429-438. [all data]

Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav, Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data, Fluid Phase Equilibria, 1991, 68, 13-34, https://doi.org/10.1016/0378-3812(91)85008-I . [all data]

Findlay, 1969
Findlay, T.J.V., Vapor pressures of fluorobenzenes from 5° to 50°C, J. Chem. Eng. Data, 1969, 14, 229. [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]

Buker, Nibbering, et al., 1997
Buker, H.H.; Nibbering, N.M.M.; Espinosa, D.; Mongin, F.; Schlosser, M., Additivity of substituent effects in the fluoroarene series: Equilibrium acidity in the gas phase and deprotonation rates in ethereal solution, Tetrahed. Lett., 1997, 38, 49, 8519-8522, https://doi.org/10.1016/S0040-4039(97)10303-3 . [all data]

Briscese and Riveros, 1975
Briscese, S.M.J.; Riveros, J.M., Gas phase nucleophilic reactions of aromatic systems, J. Am. Chem. Soc., 1975, 97, 230. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H., Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies, J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034 . [all data]

Ryzhov, 1999
Ryzhov, V., Binding Energies of Chromium Cations with Fluorobenzenes from Radiative Association Kinetics, Int. J. Mass Spectrom., 1999, 185/186/187, 913. [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]

Maier and Thommen, 1981
Maier, J.P.; Thommen, F., Fluorescence quantum yields and lifetimes of fluorobenzene cations in selected levels of their B and C states determined by photoelectron-photoion coincidence spectroscopy, Chem. Phys., 1981, 57, 319. [all data]

Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J., eIonization energies of organic compounds by equilibrium measurements, J. Am. Chem. Soc., 1978, 100, 6027. [all data]

Gilbert and Sandorfy, 1974
Gilbert, R.; Sandorfy, C., Rydberg transitions in the ultraviolet spectra of difluorobenzenes, Chem. Phys. Lett., 1974, 27, 457. [all data]

Momigny and Wirtz-Cordier, 1962
Momigny, J.; Wirtz-Cordier, A.M., Les effets de l'impact electronique sur des derives dihalogenes du benzene, Ann. Soc. Sci. Bruxelles, 1962, 76, 164. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the «pi» orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

Klessinger, 1972
Klessinger, M., Ionization potentials of substituted benzenes, Angew. Chem. Int. Ed. Engl., 1972, 11, 525. [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [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