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dillapiole C12H14O4 structure – Flashcards

Flashcard maker : Richard Molina

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Refraction Index:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₁₄O₄
Average mass	222.237 Da
Density	1.2±0.1 g/cm³
Boiling Point	283.0±35.0 °C at 760 mmHg
Flash Point	105.7±32.8 °C
Molar Refractivity	59.7±0.3 cm³
Polarizability	23.7±0.5 10^-24cm³
Surface Tension	38.7±3.0 dyne/cm
Molar Volume	193.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  29.5 °C Jean-Claude Bradley Open Melting Point Dataset 19826
  
  29.5 °C FooDB FDB002649
- Experimental Boiling Point:
  
  0.8 °C / 100 mmHg (55.2936 °C / 760 mmHg)
  FooDB FDB002649
- Experimental LogP:
  
  3.085 Vitas-M STK689576
- Experimental Refraction Index:
  
  25 FooDB FDB002649

Gas Chromatography

Retention Index (Kovats):

1705 (estimated with error: 68) NIST Spectra mainlib_107010

1613 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 220 C; Start time: 2 min; CAS no: 484311; Active phase: BP-1; Carrier gas: H2; Data type: Kovats RI; Authors: Ekundayo, O.; Laakso, I.; Adegbola, R.-M.; Oguntimein, B.; Sofowora, A.; Hiltunen, R., Essential oil constituents of Ashanti pepper (Piper guineense) fruits (berries), J. Agric. Food Chem., 36(5), 1988, 880-882.) NIST Spectra nist ri

1633 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; Start time: 5 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Siani, A.C.; Ramos, M.F.S.; Menezes-de-Lima, O., Jr.; Ribeiro-dos-Santos, R.; Fernadez-Ferreira, E.; Soares, R.O.A.; Rosas, E.C.; Susunaga, G.S.; Guimaraes, A.C.; Zoghbi, M.G.B.; Henriques, M.G.M.O., Evaluation of anti-inflammatory-related activity of essential oils from the leaves and resin of species of Protium, J. Ethnopharmacol., 66, 1999, 57-69.) NIST Spectra nist ri

1644 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: da Silva, M.H.L.; Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., The essential oils of Peperomia pellucida Kunth and P. circinnata link var. circinnata, Flavour Fragr. J., 14, 1999, 312-314.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1603 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 484311; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jassbi, A.R.; Mehrdad, M.; Soleimani, M.; Mirzaeian, M.; Sonboli, A., Chemical composition of the essential oils of Bunium elegans and Bunium caroides, Chem. Nat. Compd. (Engl. Transl.), 41(4), 2005, 415-417, In original 335-336.) NIST Spectra nist ri

1620 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 484311; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rahimi-Nasrabadi, M.; Gholivand, M.B.; Batooli, H.; Vatanara, A., Chemical composition of the essential oil from leaves and flowering aerial parts of Psammogeton canscens (DC). Vake from Iran, J. Medicinal Plants, 8(31), 2009, 82-86., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Carreira, L.M.M.; Maia, J.G.S., Essential oils from three Myrcia species, Flavour Fragr. J., 18, 2003, 421-424., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia), Food Chem., 91, 2005, 1-4., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 484311; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Royas, L.B.; Usubillaga, A.; Cegarra, J.A.; Borreagales, E.; Carrero, S., Composicion Quimica y Actividad Antimicotica de el Aceite Esensial de la Lepechinia schiedeana (Schlecht) Vatke, Revista de la Facultad de Farmacia, 46(1), 2004, 27-30., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 484311; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2007., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 484311; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2008., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 484311; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rojas, L.B.; Usubillaga, A.; Cegarra, J.A.; Borregales, E.; Carrero, Y., Composicion Quimica y actividad antimicotica de el aceite Esenchial ede la Lepechinia schiedeane (Schlecht) vatke, Rev. Fac. Farm., 46(1), 2004, 27-30.) NIST Spectra nist ri

1595 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 220 C; Start time: 5 min; CAS no: 484311; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pateira, L.; Nogueira, T.; Antunes, A.; Venancio, F.; Tavares, R.; Capelo, J., Two chemotypes of Crithmum maritimum L. from Portugal, Flavour Fragr. J., 14, 1999, 333-343., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 484311; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1582 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 240 C; CAS no: 484311; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the essential oils from the aerial parts of Rutheopsis herbanica (Bolle) Hans. & Kunk., gathered in Fuerteventura (Canary Islands), J. Chromatogr. A, 984, 2003, 159-162.) NIST Spectra nist ri

1597 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 2 min; Start time: 5 min; CAS no: 484311; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Napolitano, F.; Ozcan, M., Composition and antibacterial activity of the essential oil from Crithmum maritimum L. (Apiaceae) growing wild in Turkey, Flavour Fragr. J., 15, 2000, 186-189.) NIST Spectra nist ri

1612 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 1.5 0C/min -> 185 0C (1 min) ^ 9 0C/min -> 275 0C (2 min); CAS no: 484311; Active phase: Elite-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kapoor, I.; Singh, B.; Singh, G.; De Heluani, C.S.; De Lampasona, M.P.; Catalan, C.A.N., Chemistry and in vitro antioxidant activity of volatile oil and oleoresins of black pepper (Piper nigrum), J. Agric. Food Chem., 57(12), 2009, 5358-5364.) NIST Spectra nist ri

1622 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>1.5C/min =>185C(1min) =>9C/min =>275C(2min); CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, G.; Marimuthu, P.; de Heluani, C.S.; Catalan, C.A.N., Antioxidant and biocidal activities of Carum nigrum (seed) essential oil, oleoresin, and their selected components, J. Agric. Food Chem., 54, 2006, 174-181., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Meklati, B.Y.; Chemat, F., Comparison of different isolation methods of essential oil from Citrus fruits: cold pressing, hydrodistillation and microwave “dry” distillation, Flavour Fragr. J., 22, 2007, 494-504., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 484311; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from Adenocalymma alliaceum Miers and Petiveria alliacea L., two medicinal herbs of the Amazon, Flavour Fragr. J., 17, 2002, 133-135.) NIST Spectra nist ri

1662 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 484311; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rali, T.; Wossa, S.W.; Leach, D.N.; Waterman, P.G., Volatile chemical constituents of Piper aduncum L and Piper gibbilimbum C. DC (Piperaceae) from Papua New Guinea, Molecules, 12, 2007, 389-394.) NIST Spectra nist ri

1610 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 484311; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharififar, F.; Mozaffarian, V.; Moradkhani, S., Comparison of antioxidant and free radical scavenging activities of the essential oils from flowers and fruits of Otostegia persica Boiss., Pakistan J. Biol. Sci., 10(21), 2007, 3895-3899.) NIST Spectra nist ri

1586 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 484311; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri

1608 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 484311; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 484311; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Geissler, M., Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry, J. Chromatogr. A, 976, 2002, 265-275.) NIST Spectra nist ri

1625 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Carreira, L.M.M., Essential oils from Astronium urundeuva (Allemao) Engl. and A. fraxinifolium Schott ex Spreng., Flavour Fragr. J., 17, 2002, 72-74., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 484311; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Mehdipour, A.R., Composition of the essential oil of Diplotaenia cachrydifolia Boiss. from Iran, J. Ess. Oil Res., 18, 2006, 86-87., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O.; Haber, W.A., Leaf essential oil composition of five Zanthoxylum species from Monteverde, Costa Rica, Molecular Diversity, 9, 2005, 3-13.) NIST Spectra nist ri

1611 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 484311; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Kawata, J., Identification of the Key Aroma Compounds in Dried Roots of Rubia cordifolia, L. Oleo Sci., 55(1), 2006, 37-39.) NIST Spectra nist ri

1634 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 3 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Pourmortazavi, S.M.; Ghadiri, M.; Hajimirsadeghi, S.S., Supercritical fluid extraction of volatile components from Bunium persicum Boiss. (black cumin) and Mespilus germanica L. (medlar) seeds, J. Food Comp. Anal., 18, 2005, 439-446.) NIST Spectra nist ri

1602 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 484311; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.S.; Georgiev, E.V.; Damianova, S.T., Composition, quality control, and antimicrobial activity of the essential oil of long-time stored dill (Anethum graveolens L.) seeds from Bulgaria, J. Agric. Food Chem., 51, 2003, 3854-3857.) NIST Spectra nist ri

1624 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Taveira, F.S.N.; Andrade, E.H.A.; da Silva, M.H.L.; Zoghbi, M.G.B., Essential oils of Lippia grandis Schau., Flavour Fragr. J., 18, 2003, 417-420., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from leaves and flowers of Alpinia speciosa K. Schum. and A. purpurata (Viell.) Schum., Flavour Fragr. J., 14, 1999, 411-414.) NIST Spectra nist ri

1628 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zohhbi, M.G.B.; Andrade, E.H.A.; Santos, A.S.; da Silva, M.H.L.; Luz, A.I.R.; Bastos, C.N., Constituents of the essential oil of Piper aduncum L. growing wild in the Amazon region, Flavour Fragr. J., 13, 1998, 269-272., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 484311; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 58, 2003, 459-463.) NIST Spectra nist ri

1621 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>2C/min=>60C=>4C/min=>260C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B., Aroma volatile constituents of Brazilian varieties of mango fruit, J. Food Comp. Anal., 13, 2000, 27-33.) NIST Spectra nist ri

2305 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 484311; Active phase: Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri

2310 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 484311; Active phase: Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 484311; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Makanda, C.; Chalchat, J.-C., The essential oils of wild and cultivated Cymbopogon validus (Stapf) Stapf ex Burtt Davy and Elionurus muticus (Spreng.) Kunth from Zimbabwe, Flavour Fragr. J., 15, 2000, 100-104.) NIST Spectra nist ri

2384 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>200C(10min) => 1C/min =>240C; CAS no: 484311; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozcan, M.; Akgul, A.; Bascr, K.H.C.; Ozck, T.; Tabanca, N., Essential oil composition of sea fennel (Crithmum maritimum) form Turkey, Nahrung/Food, 45, 2001, 353-356., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 484311; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 484311; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kosar, M.; Ozek, T.; Goger, F.; Kurkcuoglu, M.; Husnu Can Baser, K., Comparison of Microwave-Assisted Hydrodistillation and Hydrodistillation Methods for the Analysis of Volatile Secondary Metabolites, Pharm. Biol., 43(6), 2005, 491-495.) NIST Spectra nist ri

2351 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 484311; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 91, 2005, 131-137.) NIST Spectra nist ri

2370 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 484311; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

2338 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 190 C; CAS no: 484311; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the essential oils from the aerial parts of Rutheopsis herbanica (Bolle) Hans. & Kunk., gathered in Fuerteventura (Canary Islands), J. Chromatogr. A, 984, 2003, 159-162.) NIST Spectra nist ri

2380 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 484311; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri

Retention Index (Linear):

1589 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 484311; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) NIST Spectra nist ri

1619 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri

1622 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>3C/min => 106C =>6C/min =>280C; CAS no: 484311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Jeiran, K.; Jazy, A.A., First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran, Pharm. Acta Helv., 72, 1998, 307-309., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri

1615 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 484311; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verite, P.; Nacer, A.; Kabouche, Z.; Seguin, E., Composition of seeds and stems essential oils of Pituranthos scoparius (Coss. & Dur.) Schinz, Flavour Fragr. J., 19, 2004, 562-564.) NIST Spectra nist ri

1621 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 484311; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mimica-Dukic, N.; Kujundzic, S.; Sokovic, M.; Couladis, M., Essential oil composition and antifungal activity of Foeniculum vulgare Mill. obtained by different distillation conditions, Phytother. Res., 17, 2003, 368-371.) NIST Spectra nist ri

2327 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 484311; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.2±0.1 g/cm³
Boiling Point:	283.0±35.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	50.1±3.0 kJ/mol
Flash Point:	105.7±32.8 °C
Index of Refraction:	1.531
Molar Refractivity:	59.7±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.09
ACD/LogD (pH 5.5):	2.40
ACD/BCF (pH 5.5):	39.35
ACD/KOC (pH 5.5):	482.25
ACD/LogD (pH 7.4):	2.40
ACD/BCF (pH 7.4):	39.35
ACD/KOC (pH 7.4):	482.25
Polar Surface Area:	37 Å²
Polarizability:	23.7±0.5 10^-24cm³
Surface Tension:	38.7±3.0 dyne/cm
Molar Volume:	193.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):

 Log Kow (KOWWIN v1.67 estimate) = 3.61
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 310.92 (Adapted Stein & Brown method)

 Melting Pt (deg C): 94.04 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 0.00245 (Modified Grain method)

 MP (exp database): 29.5 deg C

 BP (exp database): 294 deg C

 Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 27.68

 log Kow used: 3.61 (estimated)

 no-melting pt equation used
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 1.79 mg/L
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Neutral Organics
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 3.18E-008 atm-m3/mole

 Group Method: Incomplete

 Henrys LC [VP/WSol estimate using EPI values]: 2.588E-005 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 3.61 (KowWin est)

 Log Kaw used: -5.886 (HenryWin est)

 Log Koa (KOAWIN v1.10 estimate): 9.496

 Log Koa (experimental database): None
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 1.2241

 Biowin2 (Non-Linear Model) : 0.9999

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 2.4007 (weeks-months)

 Biowin4 (Primary Survey Model) : 3.7670 (days )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.8235

 Biowin6 (MITI Non-Linear Model): 0.8528

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.8312

 Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):

 Structure incompatible with current estimation method!
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

 Vapor pressure (liquid/subcooled): 0.357 Pa (0.00268 mm Hg)

 Log Koa (Koawin est ): 9.496

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 8.4E-006

 Octanol/air (Koa) model: 0.000769

 Fraction so

dillapiole C12H14O4 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Refraction Index:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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