2-Dodecanone
- Formula: C12H24O
- Molecular weight: 184.3184
- IUPAC Standard InChIKey: LSKONYYRONEBKA-UHFFFAOYSA-N
- CAS Registry Number: 6175-49-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Decyl methyl ketone; Dodecan-2-one; Methyl decyl ketone; Dodecanone-(2)
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Gas phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -96.62 ± 0.59 | kcal/mol | Ccr | Sellers, 1977 |
Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -113.79 ± 0.57 | kcal/mol | Ccr | Sellers, 1977 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1834.60 ± 0.41 | kcal/mol | Ccr | Sellers, 1977 | Corresponding ΔfHºliquid = -113.80 kcal/mol (simple calculation by NIST; no Washburn corrections) |
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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 519.65 | K | N/A | Clement and Selwitz, 1964 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 518.15 | K | N/A | Birch and Robinson, 1942 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 519.65 | K | N/A | Krafft, 1882 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 702.1 | K | N/A | Pulliam, Gude, et al., 1995 | Uncertainty assigned by TRC = 2.7 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 1.33 | mol/l | N/A | Pulliam, Gude, et al., 1995 | Uncertainty assigned by TRC = 0.04 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 17.17 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 17.17 ± 0.15 | kcal/mol | C | Sellers, 1977 | ALS |
ΔvapH° | 17.2 ± 0.1 | kcal/mol | C | Sellers, 1977 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.6 | 365. | A | Stephenson and Malanowski, 1987 | Based on data from 350. to 520. K. See also Stull, 1947.; AC |
14.5 | 401. | A | Stephenson and Malanowski, 1987 | Based on data from 386. to 609. K. See also Ambrose, Ellender, et al., 1975.; AC |
11.5 | 524. | N/A | Ambrose, Ellender, et al., 1975 | Based on data from 386. to 609. K.; AC |
IR Spectrum
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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
Gas Phase 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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Download spectrum in JCAMP-DX format.
Owner | NIST Standard Reference Data Program Collection (C) 2018 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 |
State | gas |
Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Gas Chromatography, NIST Subscription Links, 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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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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-9346 |
NIST MS number | 236811 |
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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | OV-101 | 220. | 1394.3 | Didaoui, Touabet, et al., 1997 | N2, Chromosorb G HP; Column length: 2. m |
Capillary | SE-30 | 220. | 1383.8 | Didaoui, Touabet, et al., 1997 | 27. m/0.4 mm/1.13 μm, N2, Chromosorb G HP |
Capillary | Apolane | 220. | 1382.1 | Didaoui, Touabet, et al., 1997 | 43. m/0.29 mm/0.28 μm, N2 |
Packed | Apolane | 220. | 1366.5 | Didaoui, Touabet, et al., 1997 | 2. m/0.29 mm/0.28 μm, N2, Chromosorb G HP |
Capillary | OV-101 | 180. | 1392.9 | Cha and Lee, 1994 | Column length: 20. m; Column diameter: 0.5 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1371. | Ohnishi and Shibamoto, 1984 | 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C |
Capillary | OV-101 | 1375. | Ohnishi and Shibamoto, 1984 | 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1697. | Tressl, Friese, et al., 1978 | He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1348. | Boskovic, Radulovic, et al., 2005 | 30. m/0.2 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min |
Capillary | OV-1 | 1375. | Valero, Sanz, et al., 1999 | 20. m/0.32 mm/0.3 μm, He, 45. C @ 5. min, 10. K/min, 220. C @ 10. min |
Capillary | DB-1 | 1373. | Stashenko, Villa, et al., 1995 | 60. m/0.25 mm/0.25 μm, H2, 50. C @ 5. min, 2.5 K/min; Tend: 250. C |
Packed | OV-101 | 1378. | Nixon, Wong, et al., 1979 | Gas-Chrom Q, 2. K/min; Column length: 2.5 m; Tstart: 50. C; Tend: 220. C |
Packed | Apiezon M | 1356. | Golovnya and Uraletz, 1971 | N2, Celite 545, 6. K/min; Column length: 1.5 m; Tstart: 75. C; Tend: 200. C |
Packed | Apiezon M | 1361. | Golovnya and Uraletz, 1971 | N2, Celite 545, 6. K/min; Column length: 1.5 m; Tstart: 75. C; Tend: 200. C |
Packed | SE-30 | 1384. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1377. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | ZB-Wax | 1704. | Ledauphin, Basset, et al., 2006 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
Capillary | DB-Wax | 1692. | Shimoda, Yoshimura, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | DB-Wax | 1704. | Shiratsuchi, Shimoda, et al., 1994 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | Supelcowax-10 | 1710. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Capillary | Supelcowax-10 | 1711. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 60. | 1370. | Amboni, Junkes, et al., 2002 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1379. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C |
Capillary | DB-5 | 1391. | Soleimani and Azar, 2009 | 30. m/0.25 mm/0.25 μm, Nitrogen, 60. C @ 3. min, 5. K/min, 220. C @ 5. min |
Capillary | CP Sil 5 CB | 1380. | Lis and Milczarek, 2006 | 30. m/0.32 mm/0.25 μm, N2, 4. K/min; Tstart: 50. C; Tend: 300. C |
Capillary | HP-5 | 1401. | Utsunomia, Kawata, et al., 2005 | 30. m/0.32 mm/0.25 μm, Helium, 4. K/min, 300. C @ 5. min; Tstart: 40. C |
Capillary | OV-101 | 1345. | Boyom, Keumedjio, et al., 2002 | 5. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 200. C |
Capillary | DB-5 | 1388. | Limberger, Simões-Pires, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 250. C |
Capillary | Optima-1 | 1389. | de Beck, Bessière, et al., 2000 | 25. m/0.20 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; Tend: 250. C |
Capillary | Cross-Linked Methylsilicone | 1375. | Bravo and Hotchkiss, 1993 | He, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 225. C |
Capillary | Ultra-2 | 1402. | King, Hamilton, et al., 1993 | 50. m/0.32 mm/0.52 μm, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min |
Capillary | DB-5 | 1396. | Lee, Macku, et al., 1991 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min; Tend: 250. C |
Capillary | Ultra-1 | 1373. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Capillary | OV-101 | 1389. | Zenkevich and Ventura, 1991 | Helium, 50. C @ 0. min, 5. K/min, 240. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Capillary | OV-101 | 1377. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | SE-30 | 1367. | Yaacob, Abdullah, et al., 1989 | 4. K/min; Column length: 10. m; Column diameter: 0.25 mm; Tstart: 20. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TR-5 MS | 1395. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
Capillary | Siloxane, 5 % Ph | 1404. | VOC BinBase, 2012 | Program: not specified |
Capillary | HP-5 MS | 1397. | Nance and Setzer, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C |
Capillary | Polydimethyl siloxane, 5 % phenyl | 1404. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
Capillary | BPX-5 | 1410. | se Souza, Cardeal, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) |
Capillary | BPX-5 | 1410. | se Souza, Cardeal, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | SE-30 | 1377. | Vinogradov, 2004 | Program: not specified |
Capillary | Polydimethyl siloxane | 1370. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | CP Sil 5 CB | 1375. | Weyerstahl, Marschall, et al., 1998 | N2; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Wax | 1692. | Fredj, Marzouk, et al., 2007 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min, 250. C @ 10. min; Tstart: 50. C |
Capillary | DB-Wax | 1708. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
Capillary | DB-Wax | 1709. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
Capillary | Carbowax 20M | 1674. | Kawakami and Kobayashi, 1991 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
Capillary | Carbowax 20M | 1688. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Capillary | SP-1000 | 1698. | De Llano D.G., Ramos M., et al., 1990 | 25. m/0.2 mm/0.43 μm, N2, 4. K/min, 190. C @ 30. min; Tstart: 60. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1688. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1698. | Weyerstahl, Marschall, et al., 1998 | N2; Column length: 60. m; Phase thickness: 0.25 μm; Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Sellers, 1977
Sellers, P.,
Enthalpies of combustion and formation of 2-nonanone and 2-dodecanone,
J. Chem. Thermodyn., 1977, 9, 139-142. [all data]
Clement and Selwitz, 1964
Clement, W.H.; Selwitz, C.M.,
Improved procedures for converting higher alpha-olefins to methyl ketones with palladium chloride,
J. Org. Chem., 1964, 29, 241. [all data]
Birch and Robinson, 1942
Birch, A.J.; Robinson, R.,
Long-chain acids containing a quaternary carbon atom: I,
J. Chem. Soc., 1942, 1942, 488. [all data]
Krafft, 1882
Krafft, F.,
On Nineteen Higher Normal Paraffins and a Simple Volume Law for Liquids that form Drops I.,
Ber. Dtsch. Chem. Ges., 1882, 15, 1687-711. [all data]
Pulliam, Gude, et al., 1995
Pulliam, M.K.; Gude, M.T.; Teja, A.S.,
Critical Temperatures and Densities of n-Alkanones,
J. Chem. Eng. Data, 1995, 40, 455-8. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [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,
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Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R.,
Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones,
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Didaoui, Touabet, et al., 1997
Didaoui, L.; Touabet, A.; Meklati, B.Y.,
Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography,
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Cha and Lee, 1994
Cha, K.-W.; Lee, D.-J.,
Prediction of retention indices of various compounds in gas-liquid chromatography,
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Ohnishi and Shibamoto, 1984
Ohnishi, S.; Shibamoto, T.,
Volatile compounds from heated beef fat and beef fat with glycine,
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Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H.,
Studies of the volatile composition of hops during storage,
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Boskovic, Radulovic, et al., 2005
Boskovic, Z.; Radulovic, N.; Stojanovic, G.,
Essential oil composition of four Achillea species from the balkans and its chemotaxonomic significance,
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Valero, Sanz, et al., 1999
Valero, E.; Sanz, J.; Martinez-Castro, I.,
Volatile components in microwave- and conventionally-heated milk,
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Stashenko, E.E.; Villa, H.S.; Combariza, M.Y.,
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Nixon, L.N.; Wong, E.; Johnson, C.B.; Birch, E.J.,
Nonacidic constituents of volatiles from cooked mutton,
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Golovnya and Uraletz, 1971
Golovnya, V.; Uraletz, V.P.,
Gas chromatographic analysis of flavour components with correlation isothermal retention indices,
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van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
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Eri, Khoo, et al., 2000
Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G.,
Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization,
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Ledauphin, Basset, et al., 2006
Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds,
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Shimoda, Yoshimura, et al., 2001
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Volatile flavor compounds of sweetened condensed milk,
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Shiratsuchi, Shimoda, et al., 1994
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Volatile flavor compounds in spray-dried skim milk powder,
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Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y.,
Volatile Flavor Components in Crayfish Waste,
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Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F.,
Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method,
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Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O.,
Gas chromatographic identification of chlorination products of aliphatic ketones,
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Soleimani and Azar, 2009
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Volatile composition of Ruta graveolens L. of North of Iran,
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Lis and Milczarek, 2006
Lis, A.; Milczarek, J.,
Chemical composition of the essential oils from fruits, leaves and flowers of Phellodendron sachalinense (Fr. Schmidt) Sarg.,
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Utsunomia, Kawata, et al., 2005
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Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc.,
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Boyom, Keumedjio, et al., 2002
Boyom, F.F.; Keumedjio, F.; Dongmo, P.M.J.; Ngadjui, B.T.; Zollo, A.; Menut, C.; Bessiere, J.M.,
Essential oils from Croton zambesicus Muell. Arg. growing in Cameroon,
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Limberger, Simões-Pires, et al., 2002
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Notes
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- Symbols used in this document:
Tboil Boiling point Tc Critical temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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