Cyclopropane C3H6 structure

Flashcard maker : James Storer

Molecular Formula C3H6
Average mass 42.080 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point -33.0┬▒0.0 °C at 760 mmHg
Flash Point -100.5┬▒11.7 °C
Molar Refractivity 13.8┬▒0.3 cm3
Polarizability 5.5┬▒0.5 10-24cm3
Surface Tension 25.9┬▒3.0 dyne/cm
Molar Volume 53.2┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -128 ┬░C SynQuest
      -127.4 ┬░C Jean-Claude Bradley Open Melting Point Dataset 21303
      -127.15 ┬░C Jean-Claude Bradley Open Melting Point Dataset 27979, 27980
      -127.56 ┬░C Jean-Claude Bradley Open Melting Point Dataset 27979, 27980
      -128 ┬░C SynQuest 62342, 1200-1-03
    • Experimental Boiling Point:

      -33 ┬░C SynQuest 62342, 1200-1-03
    • Experimental LogP:

      1.72 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Safety:

      R12 SynQuest 1200-1-03, 62342
      S9,S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1200-1-03, 62342
  • Gas Chromatography
    • Retention Index (Kovats):

      360 (estimated with error: 39) NIST Spectra mainlib_18855, replib_18854, replib_61299
      348.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 75194; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      356 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 75194; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      357 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 75194; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      344 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 75194; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      345 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 75194; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      346 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 75194; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      347 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 75194; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      331 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75194; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75194; 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
      351 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=;20C/min=;90(6min)=;10C/min=;150C(hold); CAS no: 75194; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      314 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75194; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
    • Retention Index (Linear):

      367 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=;10C/min =;200C or 250C (60min); CAS no: 75194; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      405 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 75194; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: -33.0┬▒0.0 °C at 760 mmHg
Vapour Pressure: 5348.5┬▒0.0 mmHg at 25°C
Enthalpy of Vaporization: 20.0┬▒0.0 kJ/mol
Flash Point: -100.5┬▒11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 13.8┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.83
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.83
Polar Surface Area: 0 Å2
Polarizability: 5.5┬▒0.5 10-24cm3
Surface Tension: 25.9┬▒3.0 dyne/cm
Molar Volume: 53.2┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.70
 Log Kow (Exper. database match) = 1.72
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 4.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -119.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.82E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -127.4 deg C
 BP (exp database): -32.8 deg C
 VP (exp database): 5.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1282
 log Kow used: 1.72 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 381 mg/L (35 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 239.61 mg/L
 Wat Sol (Exper. database match) = 381.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-001 atm-m3/mole
 Group Method: 6.89E-002 atm-m3/mole
 Exper Database: 1.10E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.282E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.72 (exp database)
 Log Kaw used: 0.653 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.067
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7275
 Biowin2 (Non-Linear Model) : 0.9177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1062 (weeks )
 Biowin4 (Primary Survey Model) : 3.7870 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6461
 Biowin6 (MITI Non-Linear Model): 0.8829
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4760
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4770
 BioHC Half-Life (days) : 29.9947

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.21E+005 Pa (5.41E+003 mm Hg)
 Log Koa (Koawin est ): 1.067
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.16E-012 
 Octanol/air (Koa) model: 2.86E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.5E-010 
 Mackay model : 3.33E-010 
 Octanol/air (Koa) model: 2.29E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0848 E-12 cm3/molecule-sec
 Half-Life = 126.157 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.41E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.37
 Log Koc: 1.421 

 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 = 0.624 (BCF = 4.211)
 log Kow used: 1.72 (expkow database)

 Volatilization from Water:
 Henry LC: 0.11 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.6654 hours (39.92 min)
 Half-Life from Model Lake : 61.65 hours (2.569 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.71 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 97.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56 3.06e+003 1000 
 Water 43 360 1000 
 Soil 0.892 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 143 hr




 

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