Home Page Flashcards UNII:87R1092U7J C13H24O2 structure - Flashcards

UNII:87R1092U7J C13H24O2 structure – Flashcards

Flashcard maker : Daniel Hardy

Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₃H₂₄O₂
Average mass	212.329 Da
Density	0.9±0.1 g/cm³
Boiling Point	276.8±19.0 °C at 760 mmHg
Flash Point	90.8±19.9 °C
Molar Refractivity	63.9±0.3 cm³
Polarizability	25.3±0.5 10^-24cm³
Surface Tension	28.4±3.0 dyne/cm
Molar Volume	240.4±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

242 °C Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl propionate

242 °C (Literature) LabNetwork LN00222176

14 °C / 122 mmHg (65.3633 °C / 760 mmHg)
FooDB FDB016233

Experimental Flash Point:

230 °C LabNetwork LN00222176
Experimental Refraction Index:

1.443-1.449 Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl propionate

Miscellaneous
- Appearance:
  
  colourless liquid/fruity-rosy odour Food and Agriculture Organization of the United Nations 3,7-Dimethyl-6-octen-1-yl propionate

Gas Chromatography

Retention Index (Kovats):

1402 (estimated with error: 47) NIST Spectra mainlib_77578, replib_109252, replib_285120

1428 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 280 C; CAS no: 141140; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Water soluble fractions of rose scented geranium (Pelargonium species) essential oil, Bioresour. Technol., 84, 2002, 243-246.) NIST Spectra nist ri

1429 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 141140; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 16, 2001, 44-46.) NIST Spectra nist ri

1424.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 141140; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

1446 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 141140; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26., 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: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 1 min; CAS no: 141140; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163.) NIST Spectra nist ri

1437 (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: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 141140; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri

1444 (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: 141140; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 141140; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989.) NIST Spectra nist ri

1736 (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: 60 C; End T: 230 C; End time: 30 min; CAS no: 141140; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri

1738 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 141140; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1427 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 141140; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141140; 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

1430 (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: 220 C; CAS no: 141140; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S., Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens, Flavour Fragr. J., 16, 2001, 319-324.) NIST Spectra nist ri

1426 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 210 C; CAS no: 141140; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Application of a thermal desorption cold trap injector to multidimensional GC and GC-MS, J. Hi. Res. Chromatogr., 18, 1995, 699-704.) NIST Spectra nist ri

1428 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 141140; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Application of a thermal desorption cold trap injector to multidimensional GC and GC-MS, J. Hi. Res. Chromatogr., 18, 1995, 699-704.) NIST Spectra nist ri

1700 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 190 C; End time: 15 min; Start time: 2 min; CAS no: 141140; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Babu, K.G.D.; Kaul, V.K., Variation in essential oil composition of rose-scented geranium (Pelargonium sp.) distilled by different distillation techniques, Flavour Fragr. J., 20, 2005, 222-231., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 141140; 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

Retention Index (Linear):

1445 (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: 240 C; CAS no: 141140; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., 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: 141140; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Sarkarzadeh, H.; Jamalian, A., Chemical composition of the essential oils of Anthemis altissima L. grown in Iran, Flavour Fragr. J., 19, 2004, 213-216.) 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:	276.8±19.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	51.5±3.0 kJ/mol
Flash Point:	90.8±19.9 °C
Index of Refraction:	1.444
Molar Refractivity:	63.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.81
ACD/LogD (pH 5.5):	4.36
ACD/BCF (pH 5.5):	1204.06
ACD/KOC (pH 5.5):	5581.20
ACD/LogD (pH 7.4):	4.36
ACD/BCF (pH 7.4):	1204.06
ACD/KOC (pH 7.4):	5581.20
Polar Surface Area:	26 Å²
Polarizability:	25.3±0.5 10^-24cm³
Surface Tension:	28.4±3.0 dyne/cm
Molar Volume:	240.4±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) = 5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0205 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.832
 log Kow used: 5.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.3962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-003 atm-m3/mole
 Group Method: 9.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.126E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.05 (KowWin est)
 Log Kaw used: -0.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.947
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8206
 Biowin2 (Non-Linear Model) : 0.9833
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8701 (weeks )
 Biowin4 (Primary Survey Model) : 3.7703 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6284
 Biowin6 (MITI Non-Linear Model): 0.7303
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5802
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.71 Pa (0.0203 mm Hg)
 Log Koa (Koawin est ): 5.947
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.11E-006 
 Octanol/air (Koa) model: 2.17E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4E-005 
 Mackay model : 8.87E-005 
 Octanol/air (Koa) model: 1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.5442 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.329 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1168
 Log Koc: 3.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec
 Kb Half-Life at pH 8: 92.679 days 
 Kb Half-Life at pH 7: 2.537 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.190 (BCF = 1548)
 log Kow used: 5.05 (estimated)

 Volatilization from Water:
 Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.363 hours
 Half-Life from Model Lake : 148 hours (6.165 days)

 Removal In Wastewater Treatment:
 Total removal: 81.49 percent
 Total biodegradation: 0.63 percent
 Total sludge adsorption: 75.23 percent
 Total to Air: 5.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0682 0.516 1000 
 Water 13.3 360 1000 
 Soil 69.8 720 1000 
 Sediment 16.9 3.24e+003 0 
 Persistence Time: 494 hr

Click to predict properties on the Chemicalize site

UNII:87R1092U7J C13H24O2 structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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