(+)-(4S)-α-phellandrene
- Formula: C10H16
- Molecular weight: 136.2340
- IUPAC Standard InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
- IUPAC Standard InChIKey: OGLDWXZKYODSOB-JTQLQIEISA-N
- CAS Registry Number: 4221-98-1
- 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. - Stereoisomers:
- Other names: 1-phellandrene; (R)-5-isopropyl-2-methylcyclohexa-1,3-diene; 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (r)-
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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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -6014.1 | kJ/mol | Ccb | Roth-Greifswald, 1911 | Heat of combustion corrected for pressure; Corresponding ΔfHºliquid = -208. kJ/mol (simple calculation by NIST; no Washburn corrections) |
| ΔcH°liquid | -6013.2 | kJ/mol | Ccb | Auwsers, Roth, et al., 1910 | Corresponding ΔfHºliquid = -208. kJ/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 by: William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 46.9 | kJ/mol | GC | Hoskovec, Grygarová, et al., 2005 | Based on data from 313. to 413. K. |
| ΔvapH° | 48.3 | kJ/mol | GC | Hoskovec, Grygarová, et al., 2005 | Based on data from 313. to 423. K. |
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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1012. | Salehi, Asghari, et al., 2007 | 60. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 60. C; Tend: 250. C |
| Capillary | HP-5MS | 999. | Vichi, Riu-Aumatell, et al., 2005 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 220. C @ 10. min |
| Capillary | SE-30 | 992. | Prikhod'ko, Klyuev, et al., 1999 | 30. m/0.25 mm/0.20 μm, Helium, 60. C @ 4. min, 3. K/min; Tend: 200. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1159. | Vichi, Riu-Aumatell, et al., 2005 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 220. C @ 10. min |
| Capillary | Carbowax 20M | 1154. | Kawakami and Kobayashi, 1991 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Roth-Greifswald, 1911
Roth-Greifswald, W.A.,
XVIII. Hauptversammlung der Deutschen Bunsen-Gesellschaft fur angewandte physikalische Chemie,
Z. Electrochem., 1911, 17, 789-840. [all data]
Auwsers, Roth, et al., 1910
Auwsers, K.; Roth, W.A.; Eisenlohr, F.,
III. Verbrennungswarmen von Terpenen und Styrolen,
Justus Liebigs Ann. Chem., 1910, 267-290. [all data]
Hoskovec, Grygarová, et al., 2005
Hoskovec, Michal; Grygarová, Dana; Cvacka, Josef; Streinz, Ludvík; Zima, Jirí; Verevkin, Sergey P.; Koutek, Bohumír,
Determining the vapour pressures of plant volatiles from gas chromatographic retention data,
Journal of Chromatography A, 2005, 1083, 1-2, 161-172, https://doi.org/10.1016/j.chroma.2005.06.006
. [all data]
Salehi, Asghari, et al., 2007
Salehi, P.; Asghari, B.; Mohammadi, F.,
Hydrodistillation-Headspace Solvent Microextraction: An Efficient Method for Analysis of the Essential Oil from the Seeds of Foeniculum vulgare Mill.,
Chromatographia, 2007, 65, 1-2, 119-122, https://doi.org/10.1365/s10337-006-0102-9
. [all data]
Vichi, Riu-Aumatell, et al., 2005
Vichi, S.; Riu-Aumatell, M.; Mora-Pons, M.; Buxaderas, S.; Lopez-Tamames, E.,
Characterization of Volatiles in Different Dry Gins,
J. Agric. Food Chem., 2005, 53, 26, 10154-10160, https://doi.org/10.1021/jf058121b
. [all data]
Prikhod'ko, Klyuev, et al., 1999
Prikhod'ko, A.B.; Klyuev, N.A.; Volkovich, S.V.; Emets, T.I.; Petrenko, V.V.; Dolya, E.V.,
Component composition od the essential oil of Thymus dimorphus,
Chem. Nat. Comp., 1999, 35, 1, 46-51, https://doi.org/10.1007/BF02238208
. [all data]
Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A.,
Volatitle constituents of greem mate and roasted mate,
J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016
. [all data]
Notes
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- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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