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Home Page Flashcards 1,1-Dimethylcyclopropane C5H10 structure - Flashcards

1,1-Dimethylcyclopropane C5H10 structure – Flashcards

Flashcard maker : Patricia Smith

Molecular Formula C5H10
Average mass 70.133 Da
Density 0.8±0.1 g/cm3
Boiling Point 20.6±0.0 °C at 760 mmHg
Flash Point -58.0±11.7 °C
Molar Refractivity 23.2±0.3 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 24.2±3.0 dyne/cm
Molar Volume 91.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -109 °C Jean-Claude Bradley Open Melting Point Dataset 13146, 23781
  • Gas Chromatography

    • Retention Index (Kovats):

      494 (estimated with error: 39) NIST Spectra mainlib_114476, replib_34618, replib_161811
      459 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 20 C; CAS no: 1630940; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      458.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 1630940; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      446.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1630940; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      460 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      459 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 20.6±0.0 °C at 760 mmHg
Vapour Pressure: 888.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±0.8 kJ/mol
Flash Point: -58.0±11.7 °C
Index of Refraction: 1.419
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.96
ACD/KOC (pH 5.5): 434.01
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.96
ACD/KOC (pH 7.4): 434.01
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 91.7±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) = 2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 36.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -88.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 887 (Mean VP of Antoine & Grain methods)
 MP (exp database): -109 deg C
 BP (exp database): 20.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 249.3
 log Kow used: 2.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 51.559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-001 atm-m3/mole
 Group Method: 1.65E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.813E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.57 (KowWin est)
 Log Kaw used: 0.895 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.675
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5302
 Biowin2 (Non-Linear Model) : 0.5719
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8321 (weeks )
 Biowin4 (Primary Survey Model) : 3.5931 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6114
 Biowin6 (MITI Non-Linear Model): 0.8041
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1027
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1481
 BioHC Half-Life (days) : 14.0621

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.18E+005 Pa (887 mm Hg)
 Log Koa (Koawin est ): 1.675
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.54E-011 
 Octanol/air (Koa) model: 1.16E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.16E-010 
 Mackay model : 2.03E-009 
 Octanol/air (Koa) model: 9.29E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3911 E-12 cm3/molecule-sec
 Half-Life = 27.350 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.47E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.68
 Log Koc: 1.797 

 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 = 1.282 (BCF = 19.12)
 log Kow used: 2.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.192 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8572 hours (51.43 min)
 Half-Life from Model Lake : 79.58 hours (3.316 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.68 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.14 percent
 Total to Air: 97.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 53.5 656 1000 
 Water 44.5 360 1000 
 Soil 1.7 720 1000 
 Sediment 0.347 3.24e+003 0 
 Persistence Time: 138 hr

Click to predict properties on the Chemicalize site

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