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4-Carene C10H16 structure – Flashcards

Flashcard maker : Ember Wagner

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₆
Average mass	136.234 Da
Density	0.9±0.1 g/cm³
Boiling Point	154.0±7.0 °C at 760 mmHg
Flash Point	30.1±10.3 °C
Molar Refractivity	44.0±0.3 cm³
Polarizability	17.4±0.5 10^-24cm³
Surface Tension	28.6±3.0 dyne/cm
Molar Volume	156.9±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

919 (estimated with error: 39) NIST Spectra mainlib_38896, mainlib_38897, mainlib_109273, replib_150361

1004 (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: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: de Feo, V.; Porta, G.D.; Urrunaga Soria, E.; Urrunaga Soria, R.; Senatore, F., Composition of the essential oil of Tagetes filifolia Lag., Flavour Fragr. J., 13, 1998, 145-147.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1018 (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=>3C/min =>100C =>5C/min =>230C(2min); CAS no: 29050337; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chokeprasert P.; Charles A.L.; Sue K.H.; Huang T.C., Volatile components of the leaves, fruits and seeds of wampee [Clausena lansium (Lour.) Skeels], J. Food Comp. Anal., 20, 2007, 52-56.) NIST Spectra nist ri

998 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 3 0C/min -> 75 0C ^ 4 0C/min -> 115 0C ^ 6 0C/min -> 312 0C; CAS no: 29050337; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hafez, S.S.; Abdel-Salam, H.A., chemical composition and antimicrobial activity of the volatile constituents of thuja occidentalis L. growing in Egipt, Alexandria J. Pharm. Sci., 18(1), 2004, 41-47.) NIST Spectra nist ri

987 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 29050337; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 29050337; 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

1012.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 0C (2 min) ^ 10 0C/min -> 240 0C ^ 20 0C/min -> 280 (10 min); CAS no: 29050337; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri

1021.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min)=>10C/min =>240C=>20C/min=>280C(10min); CAS no: 29050337; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri

996 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Amiri, H., Quantative and qualative changes of essential oil of Salvia bracteata BAnk et Sol. in different growth stages, DARU, 15(2), 2007, 79-82.) NIST Spectra nist ri

1022 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 29050337; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri

1011 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>20C/min =>280C; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Lucien, V.G., Chemical composition of the essential oil from roots of Philodendron acutatum Schott., J. Essent. Oil Res., 14(3), 2002, 172-174.) NIST Spectra nist ri

1002.5 (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: 300 C; End time: 5 min; Start time: 2 min; CAS no: 29050337; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T., Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS, J. Hi. Res. Chromatogr., 19, 1996, 237-240.) NIST Spectra nist ri

Retention Index (Linear):

998 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 29050337; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) NIST Spectra nist ri

1030 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; End time: 15 min; Start time: 1 min; CAS no: 29050337; Active phase: Equity-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 1161, 2007, 292-299.) NIST Spectra nist ri

1014 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 55 C; End T: 240 C; End time: 15 min; Start time: 2 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Silva, C.J.; Barbosa, L.C.A.; Maltha, C.R.A.; Pinheiro, A.L.; Ismail, F.M.D., Comparative study of the essential oils of seven Melaleuca (Myrtaceae) species grown in Brazil, Flavour Fragr. J., 22, 2007, 474-478.) NIST Spectra nist ri

1022 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 29050337; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liu J.M.; Nan P.; Tsering Q.; Tsering T.; Bai Z.K.; Wang L.; Liu Z.J.; Zhong Y., Volatile constituents of the leaves and flowers of Salvia przewalskii Maxim. from Tibet, Flavour Fragr. J., 21, 2006, 435-438.) NIST Spectra nist ri

1009 (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: 4.3 K/min; Start T: 50 C; End T: 285 C; CAS no: 29050337; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri

1008 (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: 29050337; 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

1001 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri

1149 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; End time: 5 min; Start time: 5 min; CAS no: 29050337; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Guichard, E., Solid phase microextraction (SPME) of orange juice flavor: odor representativeness by direct gas chromatography olfactometry (D-GC-O), J. Agric. Food Chem., 51, 2003, 7092-7099., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 29050337; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Nicklaus, S.; Guichard, E., Role of pulp in flavor release and sensory perception in orange juice, J. Agric. Food Chem., 52, 2004, 4204-4212.) NIST Spectra nist ri

1144 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 170 C; End time: 20 min; Start time: 2 min; CAS no: 29050337; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) NIST Spectra nist ri

1128 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 29050337; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	154.0±7.0 °C at 760 mmHg
Vapour Pressure:	4.2±0.1 mmHg at 25°C
Enthalpy of Vaporization:	37.5±0.8 kJ/mol
Flash Point:	30.1±10.3 °C
Index of Refraction:	1.472
Molar Refractivity:	44.0±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	4.27
ACD/LogD (pH 5.5):	3.94
ACD/BCF (pH 5.5):	579.59
ACD/KOC (pH 5.5):	3307.09
ACD/LogD (pH 7.4):	3.94
ACD/BCF (pH 7.4):	579.59
ACD/KOC (pH 7.4):	3307.09
Polar Surface Area:	0 Å²
Polarizability:	17.4±0.5 10^-24cm³
Surface Tension:	28.6±3.0 dyne/cm
Molar Volume:	156.9±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) = 4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.19 (Mean VP of Antoine & Grain methods)
 BP (exp database): 169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.756
 log Kow used: 4.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.2096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.07E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.045E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.48 (KowWin est)
 Log Kaw used: 0.569 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4988
 Biowin2 (Non-Linear Model) : 0.3432
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4451
 Biowin6 (MITI Non-Linear Model): 0.2602
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1144
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6125
 BioHC Half-Life (days) : 40.9693

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 267 Pa (2 mm Hg)
 Log Koa (Koawin est ): 3.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-008 
 Octanol/air (Koa) model: 2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-007 
 Mackay model : 9E-007 
 Octanol/air (Koa) model: 1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.8320 E-12 cm3/molecule-sec
 Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.110 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1204
 Log Koc: 3.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.750 (BCF = 562.8)
 log Kow used: 4.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.0907 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 110.9 hours (4.623 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.96 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 33.68 percent
 Total to Air: 64.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.338 1.04 1000 
 Water 22.9 900 1000 
 Soil 60.4 1.8e+003 1000 
 Sediment 16.4 8.1e+003 0 
 Persistence Time: 340 hr

Click to predict properties on the Chemicalize site

4-Carene C10H16 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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