Octanenitrile

Formula: C₈H₁₅N
Molecular weight: 125.2114
IUPAC Standard InChI: InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
IUPAC Standard InChIKey: YSIMAPNUZAVQER-UHFFFAOYSA-N
CAS Registry Number: 124-12-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Arneel 8; Caprylnitrile; Caprylonitrile; Octanonitrile; Normal-heptyl cyanide; n-Heptyl cyanide; 1-Cyanoheptane
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Gas phase ion energetics data

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Data compiled by: Michael M. Meot-Ner (Mautner)

Proton affinity at 298K

Proton affinity (kcal/mol)	Reference
192.7	Cao and Holmes, 1999
194.	Cao and Holmes, 1999

Gas Chromatography

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

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

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Column type	Active phase	I	Reference	Comment
Capillary	Mega 5MS	1085.	Condurso, Verzera, et al., 2006	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C
Capillary	DB-5	1080.6	Xu, van Stee, et al., 2003	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C
Capillary	DB-5	1084.	Dallüge, van Stee, et al., 2002	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C
Capillary	DB-5	1082.	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1079.3	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1512.	Condurso, Verzera, et al., 2006	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1462.	Rohloff and Bones, 2005	30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; T_end: 220. C

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	178.33	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

References

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

Cao and Holmes, 1999
Cao, J.; Holmes, J.L., Determining the proton affinities of nitriles by the kinetic method, European J. Mass Spectrometry, 1999, 5, 19-22. [all data]

Condurso, Verzera, et al., 2006
Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 2006, 72, 10, 924-928, https://doi.org/10.1055/s-2006-946679 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Dallüge, van Stee, et al., 2002
Dallüge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 2002, 974, 1-2, 169-184, https://doi.org/10.1016/S0021-9673(02)01384-5 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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