Benzene, (isothiocyanatomethyl)-


Phase change data

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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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil516.KN/ABuckingham and Donaghy, 1982BS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
398. to 399.0.016Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
62.2367.AStephenson and Malanowski, 1987Based on data from 352. to 516. K. See also Stull, 1947.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
352.7 to 516.5.522042634.184-38.87Stull, 1947Coefficents calculated by NIST from author's data.

Gas Chromatography

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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
CapillaryMega 5MS1317.Condurso, Verzera, et al., 200660. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryHP-5MS1359.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryCP Sil 5 CB1318.Pino, Almora, et al., 200360. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryDB-11317.Flath, Light, et al., 199050. C @ 0.1 min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1377.9Andriamaharavo, 201430. 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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryAT-Wax2071.Pino, Almora, et al., 200360. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB2109.Romeo, Ziino, et al., 200760. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryCP-Wax 52CB2107.Condurso, Verzera, et al., 200660. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApieson L200.1354.Wahlroos and Saarivirta, 1964Argon, Chromosorb P, silanized + 1 % Na caproate (60-80 mesh); Column length: 1.8 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5MS1391.Fernandes, de Pinho, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 2. K/min, 220. C @ 30. min
CapillaryHP-11335.Nyegue, Ndoye, et al., 200930. m/0.25 mm/0.25 μm, Helium, 10. K/min; Tstart: 70. C; Tend: 220. C
CapillaryHP-11318.Breme, Langle, et al., 200850. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C
CapillaryHP-11334.Valette, Fernandez, et al., 200650. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C
CapillaryDB-51353.Miyazawa, Nishiguchi, et al., 200530. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-5MS1389.Robledo and Arzuffi, 200430. m/0.25 mm/0.25 μm, 30. K/min, 200. C @ 10. min; Tstart: 90. C
CapillaryOV-1011317.Agnaniet, Mounzeo, et al., 200325. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-51361.Tellez, Khan, et al., 200230. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M2131.Agnaniet, Mounzeo, et al., 200325. m/0.22 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M2130.Lee, Chong, et al., 2012Program: not specified

References

Go To: Top, Phase change data, Gas Chromatography, Notes

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

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [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]

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]

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]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032 . [all data]

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

Romeo, Ziino, et al., 2007
Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029 . [all data]

Wahlroos and Saarivirta, 1964
Wahlroos, O.; Saarivirta, M., Benzyl cyanide, benzyl thiocyanate, and benzyl isothiocyanate, gas chromatographic data and determination, Acta Chemica Scandinavica, 1964, 18, 2191-2193, https://doi.org/10.3891/acta.chem.scand.18-2191 . [all data]

Fernandes, de Pinho, et al., 2009
Fernandes, F.; de Pinho, P.G.; Valentao, P.; Pereira, J.A.; Andrade, P.B., Volatile constituents throughout Brassica oleracea L. var. acephala Germination, J. Agric. Food Chem., 2009, 57, 15, 6795-6802, https://doi.org/10.1021/jf901532m . [all data]

Nyegue, Ndoye, et al., 2009
Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C., Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon, Adv. Phytoterapy Res., 2009, 91-107. [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]

Miyazawa, Nishiguchi, et al., 2005
Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 2005, 20, 2, 158-160, https://doi.org/10.1002/ffj.1335 . [all data]

Robledo and Arzuffi, 2004
Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 2004, 32, 1, 30-36. [all data]

Agnaniet, Mounzeo, et al., 2003
Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 2003, 18, 3, 207-210, https://doi.org/10.1002/ffj.1185 . [all data]

Tellez, Khan, et al., 2002
Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 2002, 61, 2, 149-155, https://doi.org/10.1016/S0031-9422(02)00208-X . [all data]

Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q., Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts, Uncorrected proof, 2012, 000-000. [all data]


Notes

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