Cycloheptane

Formula: C₇H₁₄
Molecular weight: 98.1861
IUPAC Standard InChI: InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
IUPAC Standard InChIKey: DMEGYFMYUHOHGS-UHFFFAOYSA-N
CAS Registry Number: 291-64-5
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.
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Gas phase thermochemistry data

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Data compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
S°_gas	81.82 ± 0.30	cal/mol*K	N/A	Finke H.L., 1956

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
9.068	50.	Dorofeeva O.V., 1986	Discrepancies between recommended Cp(T) values and those calculated by molecular mechanics method [ Chang S., 1970] amount to 3.6-7.7 J/molK; discrepancies in S(T) values increase at high temperatures up to 2.3 J/molK for 500 K.
12.46	100.
16.35	150.
20.76	200.
28.592	273.15
31.55 ± 0.84	298.15
31.773	300.
43.793	400.
54.606	500.
63.683	600.
71.231	700.
77.555	800.
82.902	900.
87.450	1000.
91.331	1100.
94.656	1200.
97.512	1300.
99.971	1400.
102.10	1500.

Reaction thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - 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

+ = Cycloheptane

By formula: H₂ + C₇H₁₂ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.4 ± 0.1	kcal/mol	Chyd	Roth and Lennartz, 1980	liquid phase; solvent: Cyclohexane; ALS
Δ_rH°	-25.85 ± 0.09	kcal/mol	Chyd	Turner, Meador, et al., 1957	liquid phase; solvent: Acetic acid; ALS
Δ_rH°	-26.02 ± 0.15	kcal/mol	Chyd	Conn, Kistiakowsky, et al., 1939	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -26.52 ± 0.02 kcal/mol; At 355 K; ALS

3 + = Cycloheptane

By formula: 3H₂ + C₇H₈ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-72.8 ± 0.1	kcal/mol	Chyd	Roth, Klaerner, et al., 1983	liquid phase; solvent: Isooctane; ALS
Δ_rH°	-70.49 ± 0.39	kcal/mol	Chyd	Turner, Meador, et al., 1957	liquid phase; solvent: Acetic acid; ALS
Δ_rH°	-72.11 ± 0.30	kcal/mol	Chyd	Conn, Kistiakowsky, et al., 1939	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -72.85 ± 0.01 kcal/mol; at 355 K; ALS

2 + = Cycloheptane

By formula: 2H₂ + C₇H₁₀ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-49.92 ± 0.08	kcal/mol	Chyd	Turner, Mallon, et al., 1973	liquid phase; solvent: Glacial acetic acid; ALS
Δ_rH°	-50.77 ± 0.15	kcal/mol	Chyd	Conn, Kistiakowsky, et al., 1939	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -51.26 ± 0.05 kcal/mol; At 355 K; ALS

C₇H₁₃^- + = Cycloheptane

By formula: C₇H₁₃^- + H⁺ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	415.6 ± 4.8	kcal/mol	Bran	Peerboom, Rademaker, et al., 1992	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	406.7 ± 4.9	kcal/mol	H-TS	Peerboom, Rademaker, et al., 1992	gas phase; B

2 + = Cycloheptane

By formula: 2H₂ + C₇H₁₀ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-55.9 ± 0.8	kcal/mol	Chyd	Turner, Mallon, et al., 1973	liquid phase; solvent: Glacial acetic acid; ALS

Gas phase ion energetics data

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Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.9 ± 0.1	eV	N/A	N/A	L

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.82 ± 0.05	EI	Holmes and Lossing, 1991	LL
9.96	EQ	Sieck and Mautner(Meot-Ner), 1982	LBLHLM
9.97	PE	Puttemans, 1974	LLK
9.88 ± 0.05	EI	Puttemans, 1974	LLK

De-protonation reactions

C₇H₁₃^- + = Cycloheptane

By formula: C₇H₁₃^- + H⁺ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	415.6 ± 4.8	kcal/mol	Bran	Peerboom, Rademaker, et al., 1992	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	406.7 ± 4.9	kcal/mol	H-TS	Peerboom, Rademaker, et al., 1992	gas phase; B

Gas Chromatography

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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.	837.5	Dallos, Sisak, et al., 2000	He; Column length: 3.3 m
Packed	C78, Branched paraffin	130.	836.0	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Packed	Apolane	130.	837.	Dutoit, 1991	Column length: 3.7 m
Capillary	Squalane	50.	794.2	Lunskii and Paizanskaya, 1988	He; Column length: 50. m; Column diameter: 0.22 mm
Capillary	Squalane	70.	800.	Lunskii and Paizanskaya, 1988	He; Column length: 50. m; Column diameter: 0.22 mm
Capillary	OV-1	100.	806.9	Engewald, Billing, et al., 1987	Column length: 50. m; Column diameter: 0.3 mm
Capillary	SE-30	130.	819.	Bredael, 1982	Column length: 100. m; Column diameter: 0.5 mm
Capillary	SE-30	80.	800.	Bredael, 1982	Column length: 100. m; Column diameter: 0.5 mm
Capillary	OV-101	50.	789.	Johansen and Ettre, 1982	100. m/0.27 mm/0.20 μm
Capillary	OV-101	50.	788.	Johansen and Ettre, 1982	55. m/0.27 mm/0.9 μm
Capillary	SF-96	50.	789.	Johansen and Ettre, 1982	91.4 m/0.31 mm/0.20 μm
Packed	Squalane	100.	815.	Nabivach and Kirilenko, 1980	He, Chromaton N-AW-HMDS; Column length: 1. m
Packed	Apolane	70.	811.6	Riedo, Fritz, et al., 1976	He, Chromosorb; Column length: 2.4 m
Capillary	Squalane	42.5	791.	Engewald, Epsch, et al., 1974	N2; Column length: 100. m; Column diameter: 0.23 mm
Capillary	Squalane	80.	804.	Engewald, Epsch, et al., 1974	N2; Column length: 100. m; Column diameter: 0.23 mm
Capillary	Squalane	100.	811.	Besson and Gäumann, 1973	Column length: 50. m; Column diameter: 0.25 mm
Capillary	Apiezon L	100.	829.	Besson and Gäumann, 1973	Column length: 50. m; Column diameter: 0.25 mm
Capillary	Squalane	120.	807.	Agrawal, Tesarík, et al., 1972	N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
Capillary	Squalane	86.	803.	Agrawal, Tesarík, et al., 1972	N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
Packed	SE-30	75.	784.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m
Packed	Squalane	100.	812.	Robinson and Odell, 1971	N2, Embacel; Column length: 3.0 m
Packed	Squalane	27.	786.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	795.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	800.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	806.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Capillary	Squalane	120.	816.	Schomburg, 1966
Capillary	Squalane	80.	804.	Schomburg, 1966
Packed	Squalane	150.	824.	Schomburg, 1964

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Apiezon L	819.	Louis, 1971	N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	787.	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	794.	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
Capillary	DB-1	786.	Peng, 2000	15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)
Packed	SE-30	796.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)
Packed	SE-30	796.	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
Capillary	DB-Wax	899.	Peng, 2000	15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
Capillary	HP-Wax	878.	Peng, 2000	15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
Packed	Carbowax 20M	892.	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

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Methyl Silicone	50.	796.	N/A	N2; Column length: 74.6 m; Column diameter: 0.28 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	790.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	Squalane	800.	Chen, 2008	Program: not specified
Capillary	Methyl Silicone	846.	N/A	Program: not specified
Capillary	Methyl Silicone	803.	Zenkevich and Marinichev, 2001	Program: not specified
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	797.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Packed	SE-30	807.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
Packed	Squalane	800.	Robinson and Odell, 1971	N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)
Packed	Squalane	800.	Robinson and Odell, 1971, 2	Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min(5min) => 4C/min(15min) => (hold at 95C)

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	883.	Peng, Yang, et al., 1991	Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes

Finke H.L., 1956
Finke H.L., Cycloheptane, cyclooctane, and 1,3,5-cycloheptatriene. Low-temperature thermal properties, vapor pressure, and derived chemical thermodynamic properties, J. Am. Chem. Soc., 1956, 78, 5469-5476. [all data]

Dorofeeva O.V., 1986
Dorofeeva O.V., Thermodynamic properties of twenty-one monocyclic hydrocarbons, J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]

Chang S., 1970
Chang S., The heats of combustion and strain energies of bicyclo[n.m.0]alkanes, J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]

Roth and Lennartz, 1980
Roth, W.R.; Lennartz, H.W., Heats of hydrogenation. I. Determination of heats of hydrogenation with an isothermal titration calorimeter, Chem. Ber., 1980, 113, 1806-1817. [all data]

Turner, Meador, et al., 1957
Turner, R.B.; Meador, W.R.; Winkler, R.E., Heats of hydrogenation. I. Apparatus and the heats of hydrogenation of bicyclo[2,2,1]heptene, bicyclo[2,2,1]heptadiene, bicyclo[2,2,2]octene and bicyclo[2,2,2]octadiene, J. Am. Chem. Soc., 1957, 79, 4116-4121. [all data]

Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A., Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes, J. Am. Chem. Soc., 1939, 61, 1868-1876. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Roth, Klaerner, et al., 1983
Roth, W.R.; Klaerner, F.G.; Gerit, F.; Grimme, W.; Koeser, H.G.; Busch, R.; Muskulus, B.; Breuckmann, R.; Scholz, B.P.; Lennartz, H.W., Stereochemistry of the bicyclo[2.1.0]pentane ring opening: thermolysis of tricyclo[3.2.0.0(,)]heptane derivatives, Chem. Ber., 1983, 116, 2717-2737. [all data]

Turner, Mallon, et al., 1973
Turner, R.B.; Mallon, B.J.; Tichy, M.; Doering, W.v.E.; Roth, W.R.; Schroder, G., Heats of hydrogenation. X. Conjugative interaction in cyclic dienes and trienes, J. Am. Chem. Soc., 1973, 95, 8605-8610. [all data]

Peerboom, Rademaker, et al., 1992
Peerboom, R.A.L.; Rademaker, G.J.; Dekoning, L.J.; Nibbering, N.M.M., Stabilization of Cycloalkyl Carbanions in the Gas Phase, Rapid Commun. Mass Spectrom., 1992, 6, 6, 394, https://doi.org/10.1002/rcm.1290060608 . [all data]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [all data]

Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M., Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions, J. Phys. Chem., 1982, 86, 3646. [all data]

Puttemans, 1974
Puttemans, J.P., Ionisation de cycloalcanes (C₅ a C₁₂) en spectroscopie photoelectronique et par impact electronique, Ing. Chim. (Brussels), 1974, 56, 64. [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]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C₁-C₉ of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 1988, 43, 127-135. [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]

Johansen and Ettre, 1982
Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 1982, 15, 10, 625-630, https://doi.org/10.1007/BF02279488 . [all data]

Nabivach and Kirilenko, 1980
Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 1980, 13, 2, 93-100, https://doi.org/10.1007/BF02263060 . [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C₈₇ hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [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]

Besson and Gäumann, 1973
Besson, R.; Gäumann, T., Indices de rétention de cycloalcanes, cycloalcènes, bicycloalkyles, cycloalkyl-cycloalcényles et bicycloalcényles en chromatographie en phase gazeuse, Helv. Chim. Acta, 1973, 56, 3, 1159-1164, https://doi.org/10.1002/hlca.19730560339 . [all data]

Agrawal, Tesarík, et al., 1972
Agrawal, B.B.; Tesarík, K.; Janák, J., Gas chromatographic characterization of sulphur compounds in the 93-162° gasoline cut from Romashkino crude oil using Kováts retention indices, J. Chromatogr., 1972, 65, 1, 207-215, https://doi.org/10.1016/S0021-9673(00)86933-2 . [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]

Schomburg, 1964
Schomburg, G., Gas-Chromatographische Retentionsdaten und Struktur Chemischer Verbindungen. I. Verzweigte Aliphatische und Alicyclische Carbonsäure-Methylester, J. Chromatogr., 1964, 14, 157-177, https://doi.org/10.1016/S0021-9673(00)86608-X . [all data]

Louis, 1971
Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [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, 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]

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]

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]

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 and Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 2001, 42, 5, 893-902. [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]

Robinson and Odell, 1971, 2
Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 1971, 57, 11-17, https://doi.org/10.1016/0021-9673(71)80002-X . [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, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References

Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
IE (evaluated)	Recommended ionization energy
S°_gas	Entropy of gas at standard conditions
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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