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Allyl Isothiocyanate

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Condensed phase thermochemistry data

Go To: Top, Phase change data, IR Spectrum, 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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference
37.50290.Kurnakov and Voskresenskaya, 1936

Phase change data

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil425.05KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.3 K; TRC
Tboil434.15KN/AKurnakov and Zemcuzny, 1913Uncertainty assigned by TRC = 0.5 K; range given is 158.8 - 151.0 . Possible typographical error.; TRC
Tboil421.35KN/AKahlbaum, 1884Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus170.KN/AJoukovsky, 1934Uncertainty assigned by TRC = 2. K; TRC
Tfus173.15KN/ATimmermans, 1921Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Deltavap10.1kcal/molN/ABauer and Burschkies, 2006Based on data from 283. - 323. K. See also Boublik, Fried, et al., 1984 and Dykyj, Svoboda, et al., 1999.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
11.4277. - 323.GCLIM and TUNG, 1997AC
13.6385.AStephenson and Malanowski, 1987Based on data from 370. - 430. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
283. - 323.-0.13322161.415-217.945Bauer and Burschkies, 1935Coefficents 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:


IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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

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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290850

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, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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

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Column type Active phase I Reference Comment
CapillaryDB-5892.Mahattanatawee K., Perez-Cacho P.R., et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-1846.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 «mu»m, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryDB-1847.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 «mu»m, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryHP-5MS890.Afsharypuor and Suleimany, 200230. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 60. C; Tend: 275. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5887.Engel, Baty, et al., 200230. m/0.25 mm/0.25 «mu»m, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1369.Mahattanatawee K., Perez-Cacho P.R., et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-FFAP1356.Guillard, le Quere, et al., 1997H2, 3. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 220. C
CapillaryDB-FFAP1356.Guillard, le Quere, et al., 1997H2, 3. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 220. C
CapillaryDB-Wax1353.Umano, Hagi, et al., 1992He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101372.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryCP-Wax 52CB1361.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, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5 MS882.Leffingwell and Alford, 201160. m/0.32 mm/0.25 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS885.Leffingwell and Alford, 201160. m/0.32 mm/0.25 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryHP-1846.Breme, Langle, et al., 200850. m/0.20 mm/0.33 «mu»m, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C
CapillaryHP-1853.Valette, Fernandez, et al., 200650. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C
CapillaryOV-101856.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryRSL-200862.Jirovetz, Smith, et al., 200230. m/0.25 mm/0.25 «mu»m, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillarySE-30860.Vinogradov, 2004Program: not specified
CapillarySPB-1885.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1885.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-20M1325.Breme, Langle, et al., 200850. m/0.20 mm/0.20 «mu»m, Helium, 2. K/min, 220. C @ 20. min; Tstart: 60. C
CapillaryDB-Wax1353.Chen and Ho, 1998He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 220. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1345.Vinogradov, 2004Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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.

Kurnakov and Voskresenskaya, 1936
Kurnakov, N.S.; Voskresenskaya, N.K., Calorimetry of liquid binary systems, Izv. Akad. Nauk SSSR, Otdel. Mat. i Estestv. Nauk. Ser. Khim, 1936, 1936, 439-461. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Kurnakov and Zemcuzny, 1913
Kurnakov, N.S.; Zemcuzny, S., The viscosity of binary mixtures. Characteristics of the determined compound., Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1913, 83, 481. [all data]

Kahlbaum, 1884
Kahlbaum, G.W.A., The dependence of Boiling Temperature on Air Pressure, Ber. Dtsch. Chem. Ges., 1884, 17, 1245. [all data]

Joukovsky, 1934
Joukovsky, N.I., Experimental Study of the Theory of Concentrated Solutions. XI. Thermodynamic Properties of Concentrated Solutions of Aliphatic Organic Compounds Containing Nitrogen., Bull. Soc. Chim. Belg., 1934, 43, 397. [all data]

Bauer and Burschkies, 2006
Bauer, Hugo; Burschkies, Karl, Sättigungsdrucke einiger Senföle und Sulfide, Ber. dtsch. Chem. Ges. A/B, 2006, 68, 6, 1238-1243, https://doi.org/10.1002/cber.19350680645 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

LIM and TUNG, 1997
LIM, LOONG-TAK; TUNG, MARVIN A., Vapor Pressure of Allyl Isothiocyanate and Its Transport in PVDC/PVC Copolymer Packaging Film, J Food Science, 1997, 62, 5, 1061-1062, https://doi.org/10.1111/j.1365-2621.1997.tb15038.x . [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]

Bauer and Burschkies, 1935
Bauer, H.; Burschkies, K., Sattigungsdrucke einiger Senfole und Sulfide, Ber. Dtsch. Chem. Ges., 1935, 68, 6, 1238-1243, https://doi.org/10.1002/cber.19350680645 . [all data]

Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p . [all data]

Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039 . [all data]

Afsharypuor and Suleimany, 2002
Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 2002, 14, 1, 18-19, https://doi.org/10.1080/10412905.2002.9699748 . [all data]

Engel, Baty, et al., 2002
Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 2002, 50, 22, 6459-6467, https://doi.org/10.1021/jf025579u . [all data]

Guillard, le Quere, et al., 1997
Guillard, A.-S.; le Quere, J.-L.; Vendeuvre, J.-L., Emerging research approaches benefit to the study of cooked cured ham flavour, Food Chem., 1997, 59, 4, 567-572, https://doi.org/10.1016/S0308-8146(97)00001-0 . [all data]

Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393 . [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]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912 . [all data]

Valette, Fernandez, et al., 2006
Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 2006, 21, 1, 107-110, https://doi.org/10.1002/ffj.1530 . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Chen and Ho, 1998
Chen, C.-W.; Ho, C.-T., Thermal degradation of allyl isothiocyanate in aqueous solution, J. Agric. Food Chem., 1998, 46, 1, 220-223, https://doi.org/10.1021/jf970488w . [all data]


Notes

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