1,3-Cyclohexadiene

Formula: C₆H₈
Molecular weight: 80.1277
IUPAC Standard InChI: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
IUPAC Standard InChIKey: MGNZXYYWBUKAII-UHFFFAOYSA-N
CAS Registry Number: 592-57-4
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Cyclohexa-1,3-diene; 1,2-Dihydrobenzene
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Gas phase ion energetics data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and 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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C₆H₈⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	200.	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	192.3	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.25	PE	Kimura, Katsumata, et al., 1981	LLK
8.25 ± 0.02	PE	Bieri, Burger, et al., 1977	LLK
8.25 ± 0.03	PI	Demeo and El-Sayed, 1970	RDSH
8.25	PE	Bischof and Heilbronner, 1970	RDSH
8.28 ± 0.05	EI	Franklin and Carroll, 1969	RDSH
8.32	PE	Worley, Webb, et al., 1979	Vertical value; LLK
8.25 ± 0.03	PE	Heilbronner, Hoshi, et al., 1976	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₃H₂⁺	23.51 ± 0.50	?	EI	Franklin and Carroll, 1969	RDSH
C₃H₃⁺	14.87 ± 0.10	?	EI	Franklin and Carroll, 1969	RDSH
C₃H₄⁺	14.52 ± 0.10	?	EI	Franklin and Carroll, 1969	RDSH
C₄H₂⁺	19.81 ± 0.10	C₂H₂⁺²H₂	EI	Franklin and Carroll, 1969	RDSH
C₄H₃⁺	17.62 ± 0.10	C₂H₂+H₂+H?	EI	Franklin and Carroll, 1969	RDSH
C₄H₄⁺	13.91 ± 0.20	C₂H₂+H₂	EI	Franklin and Carroll, 1969	RDSH
C₄H₅⁺	14.69 ± 0.10	C₂H₂+H	EI	Franklin and Carroll, 1969	RDSH
C₄H₆⁺	12.60 ± 0.10	C₂H₂	EI	Franklin and Carroll, 1969	RDSH
C₅H₃⁺	15.44 ± 0.10	CH₃+H₂?	EI	Franklin and Carroll, 1969	RDSH
C₅H₅⁺	13.02 ± 0.10	CH₃	EI	Franklin and Carroll, 1969	RDSH
C₆H₅⁺	13.92 ± 0.10	H₂+H	EI	Franklin and Carroll, 1969	RDSH
C₆H₆⁺	10.12 ± 0.10	H₂	EI	Franklin and Carroll, 1969	RDSH
C₆H₆⁺	9.88 ± 0.10	H₂	EI	Franklin and Carroll, 1969	RDSH
C₆H₇⁺	10.45	H	PIPECO	Lias and Ausloos, 1985	LBLHLM
C₆H₇⁺	10.82 ± 0.10	H	EI	Franklin and Carroll, 1969	RDSH

De-protonation reactions

C₆H₇^- + = 1,3-Cyclohexadiene

By formula: C₆H₇^- + H⁺ = C₆H₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	373.2 ± 4.1	kcal/mol	G+TS	Lee and Squires, 1986	gas phase; Between SiH₄, tBuOH; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	365.8 ± 4.0	kcal/mol	IMRB	Lee and Squires, 1986	gas phase; Between SiH₄, tBuOH; value altered from reference due to change in acidity scale; B

IR Spectrum

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution

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

gas; HP-GC/MS/IRD

Mass spectrum (electron ionization)

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

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, 1990.
NIST MS number	118700

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.

UV/Visible spectrum

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Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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Source	Piliugin, Opanasenko, et al., 1958
Owner	INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference	RAS UV No. 5944
Instrument	Spectrophotometer SF-4
Melting point	-89
Boiling point	80.5

Gas Chromatography

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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
Packed	C78, Branched paraffin	130.	689.6	Dallos, Sisak, et al., 2000	He; Column length: 3.3 m
Packed	C78, Branched paraffin	130.	688.6	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Packed	Squalane	70.	655.	Safina, Poznyak, et al., 1989	He, Risorb (0.2-0.3 mm); Column length: 2. m
Capillary	OV-1	100.	673.1	Engewald, Billing, et al., 1987	Column length: 50. m; Column diameter: 0.3 mm
Capillary	SE-30	130.	684.	Bredael, 1982	Column length: 100. m; Column diameter: 0.5 mm
Capillary	SE-30	80.	671.	Bredael, 1982	Column length: 100. m; Column diameter: 0.5 mm
Capillary	Apiezon L	100.	693.	Morishita, Okano, et al., 1980	Column length: 45. m; Column diameter: 0.25 mm
Capillary	Squalane	50.	652.8	Bajus, Veselý, et al., 1979	Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	70.	653.4	Bajus, Veselý, et al., 1979	Column length: 100. m; Column diameter: 0.25 mm
Packed	Squalane	27.	649.	Bogoslovsky, Anvaer, et al., 1978
Packed	Squalane	49.	654.	Bogoslovsky, Anvaer, et al., 1978
Packed	Squalane	67.	659.	Bogoslovsky, Anvaer, et al., 1978
Packed	Squalane	70.	655.	Bogoslovsky, Anvaer, et al., 1978
Packed	Squalane	86.	663.	Bogoslovsky, Anvaer, et al., 1978
Capillary	Squalane	42.5	652.	Engewald, Epsch, et al., 1974	N2; Column length: 100. m; Column diameter: 0.23 mm
Capillary	Squalane	70.	655.	Engewald, Epsch, et al., 1974	N2; Column length: 100. m; Column diameter: 0.23 mm
Packed	SE-30	75.	688.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m
Packed	Squalane	100.	662.	Robinson and Odell, 1971	N2, Embacel; Column length: 3.0 m
Packed	Squalane	27.	649.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	655.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	659.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	664.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Capillary	Squalane	70.	655.	Schomburg, 1966

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	PEG-20M	100.	883.	Morishita, Okano, et al., 1980	Column length: 75. m; Column diameter: 0.25 mm

Kovats' RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	849.	Umano and Shibamoto, 1987	He, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	653.	White, Hackett, et al., 1992	100. m/0.25 mm/0.5 μm, He, 1. K/min; T_start: 30. C; T_end: 220. C
Packed	SE-30	665.	Buchman, Cao, et al., 1984	He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

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

View large format table.

Column type	Active phase	I	Reference	Comment
Packed	SE-30	665.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

View large format table.

Column type	Active phase	I	Reference	Comment
Packed	Carbowax 20M	861.	Buchman, Cao, et al., 1984	He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Squalane	70.	655.	Schomburg, 1966, 2

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	657.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
Capillary	PONA	634.	Zhang, Ding, et al., 2009	50. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min
Capillary	OV-101	634.	Orav, Kailas, et al., 1999	50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; T_end: 100. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Squalane	671.	Chen, 2008	Program: not specified
Capillary	OV-101	664.	Zenkevich, 1998	He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
Capillary	OV-101	665.	Zenkevich, 1998	He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	671.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Packed	SE-30	678.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
Packed	Squalane	692.	Robinson and Odell, 1971	N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	864.	Peng, Yang, et al., 1991	Program: not specified

References

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Demeo and El-Sayed, 1970
Demeo, D.A.; El-Sayed, M.A., Ionization potential and structure of olefins, J. Chem. Phys., 1970, 52, 2622. [all data]

Bischof and Heilbronner, 1970
Bischof, P.; Heilbronner, E., Photoelektron-Spektren von Cycloalkenen und Cycloalkadienen, Helv. Chim. Acta, 1970, 53, 1677. [all data]

Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R., Effect of molecular structure on ionic decomposition. II. An electron-impact study of 1,3-and 1,4-cyclohexadiene and 1,3,5-hexatriene, J. Am. Chem. Soc., 1969, 91, 6564. [all data]

Worley, Webb, et al., 1979
Worley, S.D.; Webb, T.R.; Gibson, D.H.; Ong, T.-S., On the electronic structures of cyclobutadiene trimethylenemethane, J. Organomet. Chem., 1979, 168, 16. [all data]

Heilbronner, Hoshi, et al., 1976
Heilbronner, E.; Hoshi, T.; von Rosenberg, J.L.; Hafner, K., Alkyl-induced, natural hypsochromic shifts of the ²A←²X and ²B←²X transitions of azulene and naphthalene radical cations, Nouv. J. Chim., 1976, 1, 105. [all data]

Lias and Ausloos, 1985
Lias, S.G.; Ausloos, P., Structures of C₆H₇⁺ ions formed in unimolecular and bimolecular reactions, J. Chem. Phys., 1985, 82, 3613. [all data]

Lee and Squires, 1986
Lee, R.E.; Squires, R.R., Anionic homoaromaticity: A gas phase experimental study, J. Am. Chem. Soc., 1986, 105, 5078. [all data]

Piliugin, Opanasenko, et al., 1958
Piliugin, G.T.; Opanasenko, E.P.; Shinkorenko, S.V., Research in the field of synthetic dyestuffs. X. Synthesis of n-aryl-2-β-anilinovinylquinoline derivatives and their transformations, Zh. Obshch. Khim., 1958, 28, 1374-1377. [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Safina, Poznyak, et al., 1989
Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 1989, 44, 5, 749-754. [all data]

Engewald, Billing, et al., 1987
Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 1987, 23, 8, 590-594, https://doi.org/10.1007/BF02324870 . [all data]

Bredael, 1982
Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610 . [all data]

Morishita, Okano, et al., 1980
Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 1980, 29, 1, 48-53, https://doi.org/10.2116/bunsekikagaku.29.48 . [all data]

Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 2, 135-142, https://doi.org/10.1021/i360070a012 . [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]

Engewald, Epsch, et al., 1974
Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekülstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 1974, 91, 623-631, https://doi.org/10.1016/S0021-9673(01)97943-9 . [all data]

Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe, J. Chromatogr., 1966, 23, 18-41, https://doi.org/10.1016/S0021-9673(01)98653-4 . [all data]

Umano and Shibamoto, 1987
Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 1987, 35, 1, 14-18, https://doi.org/10.1021/jf00073a004 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Schomburg, 1966, 2
Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 1966, 23, 1-17, https://doi.org/10.1016/S0021-9673(01)98652-2 . [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0 . [all data]

Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]

Zenkevich, 1998
Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 1998, 34, 10, 1463-1470. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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 ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References

Symbols used in this document:

AE Appearance energy

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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NIST Chemistry WebBook, SRD 69

1,3-Cyclohexadiene

Data at NIST subscription sites:

Gas phase ion energetics data

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

Help

Credits

Additional Data

UV/Visible spectrum

Spectrum

Help

Credits

Additional Data

Gas Chromatography

Kovats' RI, non-polar column, isothermal

Kovats' RI, polar column, isothermal

Kovats' RI, polar column, temperature ramp

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

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

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

Normal alkane RI, non-polar column, isothermal

Normal alkane RI, non-polar column, temperature ramp

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

Normal alkane RI, polar column, custom temperature program

References

Notes

AE	Appearance energy
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions