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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. - 399.0.016Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
62.2367.AStephenson and Malanowski, 1987Based on data from 352. - 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 - 516.5.522042634.184-38.87Stull, 1947Coefficents calculated by NIST from author's data.

Mass spectrum (electron ionization)

Go To: Top, Phase change 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

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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 Japan AIST/NIMC Database- Spectrum MS-IW-1565
NIST MS number 238297

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Gas Chromatography

Go To: Top, Phase change 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

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Column type Active phase I Reference Comment
CapillaryMega 5MS1317.Condurso, Verzera, et al., 200660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryHP-5MS1359.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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 «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, 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 «mu»m, 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 «mu»m, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryCP-Wax 52CB2107.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, 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 «mu»m, 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 «mu»m, Helium, 10. K/min; Tstart: 70. C; Tend: 220. C
CapillaryHP-11318.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-11334.Valette, Fernandez, et al., 200650. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C
CapillaryDB-51353.Miyazawa, Nishiguchi, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-5MS1389.Robledo and Arzuffi, 200430. m/0.25 mm/0.25 «mu»m, 30. K/min, 200. C @ 10. min; Tstart: 90. C
CapillaryOV-1011317.Agnaniet, Mounzeo, et al., 200325. m/0.25 mm/0.25 «mu»m, N2, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-51361.Tellez, Khan, et al., 200230. m/0.25 mm/0.25 «mu»m, 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 «mu»m, 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, 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.

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

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