Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Octanenitrile

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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-50.6 ± 1.5kJ/molCcrStridh, Sunner, et al., 1977 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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
Deltafliquid-107.4 ± 1.5kJ/molCcrStridh, Sunner, et al., 1977 
Quantity Value Units Method Reference Comment
Deltacliquid-5184.5 ± 1.0kJ/molCcrStridh, Sunner, et al., 1977 

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil472.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil478.4KN/AWeast and Grasselli, 1989BS
Tboil473.KN/ACondo, Hinkel, et al., 1937Uncertainty assigned by TRC = 3. K; TRC
Tboil478.4KN/ADeffet, 1931Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus219.65KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus227.55KN/ADeffet, 1931Uncertainty assigned by TRC = 1. K; TRC
Tfus314.KN/AKrafft and Stauffer, 1882Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tc674.4KN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.2 K; Visual, TE with digital voltmeter cal. by meas. on alkanes.; TRC
Quantity Value Units Method Reference Comment
Pc28.50barN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.10 bar; Visual; TRC
Quantity Value Units Method Reference Comment
Deltavap56. ± 2.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
50.0388.AStephenson and Malanowski, 1987Based on data from 373. - 480. K.; AC
49.8389.EBMeyer, Renner, et al., 1971Based on data from 374. - 420. K.; AC
48.0435.EBMeyer, Renner, et al., 1971Based on data from 420. - 479. K.; AC
56.7331.N/AStull, 1947Based on data from 316. - 477. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference Comment
316. - 477.73.89681482.244-97.013Stull, 1947Coefficents calculated by NIST from author's data.

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:


Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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: Michael M. Meot-Ner (Mautner)

Proton affinity at 298K

Proton affinity (kJ/mol) Reference
806.2Cao and Holmes, 1999
811.Cao and Holmes, 1999

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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-IW-4030
NIST MS number 237169

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, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
CapillaryMega 5MS1085.Condurso, Verzera, et al., 200660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-51080.6Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-51084.Dallüge, van Stee, et al., 200230. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-51082.Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS1079.3Andriamaharavo, 201430. m/0.25 mm/0.25 «mu»m, 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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1512.Condurso, Verzera, et al., 200660. m/0.25 mm/0.25 «mu»m, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1462.Rohloff and Bones, 200530. m/0.32 mm/0.25 «mu»m, He, 40. C @ 1. min, 4. K/min; Tend: 220. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5178.33Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Stridh, Sunner, et al., 1977
Stridh, G.; Sunner, S.; Svensson, C., Enthalpies of combustion, vaporization, and formation of some alkanenitriles, and the CH2-increment in the alkanenitrile series, J. Chem. Thermodyn., 1977, 9, 1005-1010. [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]

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]

Condo, Hinkel, et al., 1937
Condo, F.E.; Hinkel, E.T.; Fassero, A.; Shriner, R.L., Identification of Nitriles. II. Addition Compounds of Nitriles with Mercaptoacetic Acid., J. Am. Chem. Soc., 1937, 59, 230. [all data]

Deffet, 1931
Deffet, L., The Freezing Points of Organic Compounds XIII. Compounds With Seven Eight, Nine or Ten Carbon Atoms, Bull. Soc. Chim. Belg., 1931, 40, 385-402. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Krafft and Stauffer, 1882
Krafft, F.; Stauffer, B., The nitriles c(n)h(2n+2)cn of the higher fatty acids, Ber. Dtsch. Chem. Ges., 1882, 15, 1728-31. [all data]

Castillo-Lopez and Trejo Rodriguez, 1987
Castillo-Lopez, N.; Trejo Rodriguez, A., The critical temperatures and pressures of several n-alkanenitriles, J. Chem. Thermodyn., 1987, 19, 671. [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]

Meyer, Renner, et al., 1971
Meyer, Edwin F.; Renner, Terrence A.; Stec, Kenneth S., Cohesive energies in polar organic liquids. II. n-Alkane nitriles and the 1-chloro alkanes, J. Phys. Chem., 1971, 75, 5, 642-648, https://doi.org/10.1021/j100675a008 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References