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Piperonal

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Condensed phase thermochemistry data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-86.8kcal/molCcbZavoianu, Contineanu, et al., 1986 
Quantity Value Units Method Reference Comment
Deltacsolid-871.2kcal/molCcbZavoianu, Contineanu, et al., 1986Corresponding «DELTA»fsolid = -86.3 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil536.2KN/AWeast and Grasselli, 1989BS
Tboil535. - 537.KN/AFrinton Laboratories Inc., 1986BS
Quantity Value Units Method Reference Comment
Tfus310.25KN/ASerpinskii, Voitkevich, et al., 1958Uncertainty assigned by TRC = 1. K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
413.20.020Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
14.5375.AStephenson and Malanowski, 1987Based on data from 360. - 536. K. See also Stull, 1947.; AC
15.7331.N/ASerpinskii, Voitkevich, et al., 1953Based on data from 310. - 353. 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
360. - 536.5.244802608.988-39.07Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Reference Comment
21.7323.Serpinskii, Voitkevich, et al., 1953Based on data from 293. - 353. K. See also Jones, 1960 and Stephenson and Malanowski, 1987.; AC

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), UV/Visible 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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, UV/Visible 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 Japan AIST/NIMC Database- Spectrum MS-NW-1673
NIST MS number 228258

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.


UV/Visible spectrum

Go To: Top, Condensed phase thermochemistry data, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Lang (editor), 1972
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 18996
Instrument Unicam SP 800
Melting point 37

Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1292.2Tudor, 199740. m/0.35 mm/0.35 «mu»m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP Sil 8 CB1347.Tayoub, Schwob, et al., 200630. m/0.25 mm/0.25 «mu»m, H2, 50. C @ 2. min, 3. K/min; Tend: 220. C
CapillaryCP Sil 8 CB1347.Tayoub, Schwob, et al., 2006, 230. m/0.25 mm/0.25 «mu»m, H2, 50. C @ 2. min, 3. K/min; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil PONA GB1305.Cunicao, Lopes, et al., 2007100. m/0.25 mm/0.25 «mu»m, He, 140. C @ 10. min, 5. K/min, 230. C @ 25. min
CapillaryHP-51333.Mahattanatawee, Goodner, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 50. C @ 5. min, 4. K/min, 250. C @ 15. min
CapillaryHP-51329.Mahattanatawee, Goodner, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 50. C @ 5. min, 4. K/min, 250. C @ 15. min
CapillaryHP-5MS1329.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
CapillaryDB-11285.1Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11285.4Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySE-541329.Jagella and Grosch, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C(2min) => 40C/min => 65C => 6C/min => 250C
CapillaryRTX-51330.Jagella and Grosch, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C(2min) => 40C/min => 65C => 6C/min => 250C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax2211.0Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C
CapillaryDB-Wax2213.7Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP2244.Jagella and Grosch, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 40C(1min) => 40C/min => 60C => 6C/min => 230C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-541322.Kollmannsberger, Nitz, et al., 199230. m/0.25 mm/0.25 «mu»m, Hydrogen, 60. C @ 5. min, 2. K/min, 250. C @ 2. min

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

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Column type Active phase I Reference Comment
CapillaryDB-51329.Yusuf and Bewaji, 2011Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryDB-51334.Steinhaus and Schieberle, 200530. m/0.32 mm/0.25 «mu»m, He; Program: 40 0C (2 min) 6 K/min -> 190 0C 12 K/min -> 240 0C
CapillarySE-301370.Vinogradov, 2004Program: not specified
OtherMethyl Silicone1305.Ardrey and Moffat, 1981Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M2183.Kollmannsberger, Nitz, et al., 199245. m/0.32 mm/1.0 «mu»m, Hydrogen, 60. C @ 5. min, 2. K/min; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2225.Steinhaus and Schieberle, 200530. m/0.32 mm/0.25 «mu»m, He; Program: 40 0C (2 min) 6 K/min -> 190 0C 12 K/min -> 240 0C
CapillaryCarbowax 20M2171.Vinogradov, 2004Program: not specified

References

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

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

Zavoianu, Contineanu, et al., 1986
Zavoianu, D.; Contineanu, I.; Moga-Gheorghe, S.; Marchidan, D., Structure and reactivity of nitriles. Condensation reaction of phenylacetonitrile with benzaldehydes, Rev. Chim. (Bucharest), 1986, 37, 1055-1058. [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]

Frinton Laboratories Inc., 1986
Frinton Laboratories Inc., Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [all data]

Serpinskii, Voitkevich, et al., 1958
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Yu., Trudy Vsesoyuz. Nauch.-Issledovatel. Inst. Sintet. I. Natural. Dushistykh Veshchestv, 1958, 4, 125. [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]

Serpinskii, Voitkevich, et al., 1953
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y., Zh. Fiz. Khim., 1953, 27, 1032. [all data]

Jones, 1960
Jones, A.H., Sublimation Pressure Data for Organic Compounds., J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019 . [all data]

Lang (editor), 1972
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1972, 16, 171. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Tayoub, Schwob, et al., 2006
Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J., Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages, Biochem. Syst. Ecol., 2006, 34, 9, 705-709, https://doi.org/10.1016/j.bse.2006.05.008 . [all data]

Tayoub, Schwob, et al., 2006, 2
Tayoub, G.; Schwob, I.; Bessière, J.-M.; Rabier, J.; Masotti, V.; J.; M.; Girard, G.; Viano, J., Essential oil composition of leaf, flower and stem of Styrax (Styrax officinalis L.) from south-eastern France, Flavour Fragr. J., 2006, 21, 5, 809-812, https://doi.org/10.1002/ffj.1731 . [all data]

Cunicao, Lopes, et al., 2007
Cunicao, M.M.; Lopes, A.R.; Côcco, L.C.; Yamamoto, C.I.; Plocharski, R.C.B.; Miguel, M.D.; Junior, A.G.; Auer, C.G.; Miguel, O.G., Phytochemical and antibacterial evaluation of essential oils from Ottonia Martiana Miq. (Piperaceae), J. Braz. Chem. Soc., 2007, 18, 1, 184-188, https://doi.org/10.1590/S0103-50532007000100021 . [all data]

Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [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]

Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]

Jagella and Grosch, 1999
Jagella, T.; Grosch, W., Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques, Eur. Food Res. Technol., 1999, 209, 1, 16-21, https://doi.org/10.1007/s002170050449 . [all data]

Kollmannsberger, Nitz, et al., 1992
Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 1992, 194, 6, 545-551, https://doi.org/10.1007/BF01185481 . [all data]

Yusuf and Bewaji, 2011
Yusuf, O.K.; Bewaji, C.O., GC-MS of volatile components of fermented wheat germ extract, J. Cereals Oilseeds, 2011, 2, 3, 38-42. [all data]

Steinhaus and Schieberle, 2005
Steinhaus, M.; Schieberle, P., Characterization of odorants causing an atypical aroma in white pepper powder (Piper nigrum L.) based on quantitative measurements and orthonasal breakthrough thresholds, J. Agric. Food Chem., 2005, 53, 15, 6049-6055, https://doi.org/10.1021/jf0506030 . [all data]

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

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]


Notes

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