2-Propen-1-ol, 3-phenyl-

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Phase change data

Go To: Top, Gas phase ion energetics 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:
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
Tboil523.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil530.65KN/APerkin, 1896Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus308.KN/AChickos, Braton, et al., 1991Uncertainty assigned by TRC = 1. K; TRC
Tfus307.85KN/ASerpinskii, Voitkevich, et al., 1958Uncertainty assigned by TRC = 1. K; TRC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
68.1 ± 0.1310.TG,DTASorokina, Dollimore, et al., 2002Based on data from 295. to 325. K.; AC
79.8319.AStephenson and Malanowski, 1987Based on data from 310. to 328. K.; AC
56.2388.AStephenson and Malanowski, 1987Based on data from 373. to 523. K.; 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
345.8 to 523.5.022112440.762-36.713Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
15.73308.2Chickos, Braton, et al., 1991, 2AC

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, 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: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C9H10O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference
8.1 ± 0.2EIDenhez and Audier, 1984

IR Spectrum

Go To: Top, 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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

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

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 1644
Date Not specified, most likely prior to 1970
Name(s) (2E)-3-phenyl-2-propen-1-ol
State SOLUTION (10% CCl4 FOR 5000-1330, 10% CS2 FOR 1330-625 CM-1)
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Path length 0.0120 CM, 0.0118 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics 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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Due to licensing restrictions, this spectrum cannot be downloaded.

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-1701
NIST MS number 227529

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, Phase change data, Gas phase ion energetics 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30120.1272.Tudor and Moldovan, 1999 
CapillarySE-30100.1271.8Tudor, 199740. m/0.35 mm/0.35 μm

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone1300.Jayaprakasha, Rao, et al., 200030. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 225. C @ 5. min
CapillarySPB-11304.Jayaprakasha, Jaganmohan Rao, et al., 199730. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 5. K/min, 250. C @ 5. min

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M2300.Nishimura, Yamaguchi, et al., 19892. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51312.Choi, 200560. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-51312.Choi, 200330. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryMethyl Silicone1277.Analytical Methods Committee, 19974. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11304.Stashenko, Prada, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C
CapillaryDB-11268.2Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11269.9Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11269.9Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11270.1Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryBP-11265.Tan, Wilkins, et al., 1989H2, 40. C @ 2. min, 4. K/min, 240. C @ 75. min; Column length: 12. m
PackedSE-301295.van den Dool and Kratz, 1963Celite; Tstart: 75. C; Tend: 228. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySLB-5MS1309.Mondello, Sciarrone, et al., 200730. m/0.25 mm/0.25 μm; Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax Etr2286.Aubert C. and Pitrat M., 200630. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 5. K/min, 250. C @ 15. min
CapillaryDB-Wax2306.Choi, 200560. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax2300.Choi, 200360. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax2303.Choi and Sawamura, 200060. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillarySupelcowax-102294.Chung, 200060. m/0.25 mm/0.25 μm, He, 2. K/min, 195. C @ 90. min; Tstart: 35. C
CapillaryDB-Wax2252.Chassagne, Boulanger, et al., 199930. m/0.25 mm/0.25 μm, H2, 60. C @ 3. min, 2. K/min; Tend: 220. C
CapillaryDB-Wax2266.Möllenbeck, König, et al., 199725. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C
CapillaryDB-Wax2274.Iwaoka, Hagi, et al., 1994He, 40. C @ 5. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax2252.Humpf and Schreier, 199130. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 220. C @ 20. min
CapillaryDB-Wax2263.Krammer, Winterhalter, et al., 199130. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C
CapillaryCP-Wax 58CB2251.Pabst, Barron, et al., 199130. m/0.25 mm/0.22 μm, He, 3. K/min; Tstart: 40. C; Tend: 220. C
PackedCarbowax 20M2238.van den Dool and Kratz, 1963Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryStabilwax2294.Klesk and Qian, 200330. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBPX-51330.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 100. C; Tend: 999. C
CapillaryBPX-51327.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C
CapillaryBPX-51327.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C
CapillaryBPX-51329.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C
CapillaryBPX-51342.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C
CapillaryBPX-51331.Bieri and Marriott, 200830. m/0.25 mm/0.25 μm, Hydrogen, 5. K/min; Tstart: 60. C; Tend: 999. C
CapillaryDB-51314.Chieng, Assim, et al., 200825. m/0.22 mm/0.25 μm, Nitrogen, 50. C @ 2. min, 6.5 K/min, 300. C @ 7. min
CapillaryEquity-5 MS1309.Mondello, Casilli, et al., 200830. m/0.25 mm/0.25 μm, Helium, 1.5 K/min; Tstart: 40. C; Tend: 260. C
CapillaryRTX-5 MS1306.Edris, Chizzola, et al., 200730. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 200. C @ 10. min
CapillaryHP-11268.Fernandez, Lizzani-Cuvelier, et al., 200550. m/0.2 mm/0.25 μm, 60. C @ 60. min, 2. K/min; Tend: 250. C
CapillaryDB-11280.Choi, 200460. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryHP-51300.Simic, Sokovic, et al., 200425. m/0.32 mm/0.52 μm, H2, 4. K/min; Tstart: 40. C; Tend: 240. C
CapillaryDB-11280.Choi, 2003, 260. m/0.25 mm/0.25 μm, He, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryOV-1011306.Menon, Chacko, et al., 1999N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C
CapillaryDB-11265.Stashenko, Torres, et al., 199560. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryDB-51312.Chieng, Assim, et al., 200825. m/0.22 mm/0.25 μm, Nitrogen; Program: not specified
CapillarySE-301300.Vinogradov, 2004Program: not specified
CapillaryCP Sil 5 CB1275.Guyot, Scheirman, et al., 1999He; Column length: 50. m; Column diameter: 0.32 mm; Program: 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C
CapillaryDB-11268.Baratta, Dorman, et al., 199830. m/0.25 mm/0.25 μm, He; Program: 45C => 3C/min => 175C => 15C/min => 240C (10min)
CapillaryOV-1011300.Shibamoto, 1987Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Innowax2269.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax2264.Njoroge, Koaze, et al., 200560. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax2304.Choi, 200460. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax2302.Choi, 2004, 260. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax2289.Hayata, Sakamoto, et al., 200260. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min
CapillaryDB-Wax2299.Ito, Sugimoto, et al., 200260. C @ 4. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 180. C
CapillaryDB-Wax2289.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryTC-Wax2307.Shuichi, Masazumi, et al., 199680. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C

References

Go To: Top, Phase change data, Gas phase ion energetics 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.

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Chickos, Braton, et al., 1991
Chickos, J.S.; Braton, C.M.; Hesse, D.G.; Liebman, J.F., Estimating entropies and enthalpies of fusion of organic compounds, J. Org. Chem., 1991, 56, 3, 927, https://doi.org/10.1021/jo00003a007 . [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]

Sorokina, Dollimore, et al., 2002
Sorokina, Tatyana V.; Dollimore, David; Alexander, Kenneth S., Evaporation of the fragrance component, cinnamyl alcohol, using simultaneous TG--DTA, Thermochimica Acta, 2002, 392-393, 315-321, https://doi.org/10.1016/S0040-6031(02)00117-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]

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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]

Chickos, Braton, et al., 1991, 2
Chickos, James S.; Braton, C. Marie; Hesse, Donald G.; Liebman, Joel F., Estimating entropies and enthalpies of fusion of organic compounds, J. Org. Chem., 1991, 56, 3, 927-938, https://doi.org/10.1021/jo00003a007 . [all data]

Denhez and Audier, 1984
Denhez, J.P.; Audier, H.E., Isomerization of [C6H5-C3H5O]+ Ions: The case of 1-phenylpropenol, Org. Mass Spectrom., 1984, 19, 407. [all data]

Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 1999, 848, 1-2, 215-227, https://doi.org/10.1016/S0021-9673(99)00412-4 . [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]

Jayaprakasha, Rao, et al., 2000
Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Chemical composition of the flower oil of Cinnamomum zeylanicum blume, J. Agric. Food Chem., 2000, 48, 9, 4294-4295, https://doi.org/10.1021/jf991395c . [all data]

Jayaprakasha, Jaganmohan Rao, et al., 1997
Jayaprakasha, G.K.; Jaganmohan Rao, L.; Sakariah, K.K., Chemical composition of the volatile oil from the fruits of Cinnamomum zeylanicum blume, Flavour Fragr. J., 1997, 12, 5, 331-333, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<331::AID-FFJ663>3.0.CO;2-X . [all data]

Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033 . [all data]

Choi, 2005
Choi, H.-S., Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil, J. Agric. Food Chem., 2005, 53, 5, 1642-1647, https://doi.org/10.1021/jf040324x . [all data]

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Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov × C. sinensis Osbeck) × C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 2003, 51, 9, 2687-2692, https://doi.org/10.1021/jf021069o . [all data]

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Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004 . [all data]

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van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

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Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 2007, 30, 12, 1905-1911, https://doi.org/10.1002/jssc.200600541 . [all data]

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Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 2000, 48, 10, 4868-4873, https://doi.org/10.1021/jf000651e . [all data]

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Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 2000, 48, 5, 1803-1809, https://doi.org/10.1021/jf991272s . [all data]

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Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 1999, 66, 3, 281-288, https://doi.org/10.1016/S0308-8146(99)00044-8 . [all data]

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Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T., Volatile chemicals identified in fresh and cooked breadfruit, J. Agric. Food Chem., 1994, 42, 4, 975-976, https://doi.org/10.1021/jf00040a026 . [all data]

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Humpf, H.-U.; Schreier, P., Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.), J. Agric. Food Chem., 1991, 39, 10, 1830-1832, https://doi.org/10.1021/jf00010a028 . [all data]

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Krammer, G.; Winterhalter, P.; Schwab, M.; Schreier, P., Glycosidically bound aroma compounds in the fruits of Prunus species: Apricot (P. armeniaca, L.) peach (P. persica, L.) yellow plum (P. domestica, L. ssp. Syriaca), J. Agric. Food Chem., 1991, 39, 4, 778-781, https://doi.org/10.1021/jf00004a032 . [all data]

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Klesk and Qian, 2003
Klesk, K.; Qian, M., Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries, J. Agric. Food Chem., 2003, 51, 11, 3436-3441, https://doi.org/10.1021/jf0262209 . [all data]

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Notes

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