cycloheptatriene C7H8 structure

Flashcard maker : Jamie Hutchinson

C7H8 structure
Molecular FormulaC7H8
Average mass92.138 Da
Density0.9┬▒0.1 g/cm3
Boiling Point116.5┬▒0.0 °C at 760 mmHg
Flash Point26.7┬▒0.0 °C
Molar Refractivity31.1┬▒0.3 cm3
Polarizability12.3┬▒0.5 10-24cm3
Surface Tension35.7┬▒3.0 dyne/cm
Molar Volume104.1┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80 ┬░C Alfa Aesar
      -79.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19590
      -80 ┬░C Jean-Claude Bradley Open Melting Point Dataset 6697
      -80 ┬░C Alfa Aesar A17064
    • Experimental Boiling Point:

      117 ┬░C Alfa Aesar
      117 ┬░C Alfa Aesar A17064
      116-117 ┬░C Oakwood 242090
      116-117 ┬░C LabNetwork LN00202079
    • Experimental Flash Point:

      5 ┬░C Alfa Aesar
      5 ┬░C Alfa Aesar
      5 ┬░F (-15 ┬░C)
      Alfa Aesar A17064
      3 ┬░C Oakwood 242090
      3 ┬░C LabNetwork LN00202079
    • Experimental Gravity:

      0.95 g/mL Alfa Aesar A17064
      0.888 g/mL Oakwood 242090
      0.888 g/l Fluorochem 242090
    • Experimental Refraction Index:

      1.5211 Alfa Aesar A17064
  • Miscellaneous
    • Safety:

      11-21-25-36/37/38-65 Alfa Aesar A17064
      16-26-33-36/37-45-62 Alfa Aesar A17064
      3 Alfa Aesar A17064
      Danger Alfa Aesar A17064
      Danger Biosynth W-109559
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A17064
      GHS02; GHS06; GHS08 Biosynth W-109559
      H225; H301; H311; H304; H315; H319; H335 Biosynth W-109559
      H225-H301-H311-H304-H315-H319-H335 Alfa Aesar A17064
      IRRITANT Matrix Scientific 099491
      P210; P261; P280; P301+P310; P305+P351+P338; P312 Biosynth W-109559
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A17064
  • Gas Chromatography
    • Retention Index (Kovats):

      786 (estimated with error: 39) NIST Spectra mainlib_230230, replib_768, replib_19583
      794 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 544252; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      807 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 544252; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      784 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 544252; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      800 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 544252; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      782.6 (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: 50 C; CAS no: 544252; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      786.6 (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: 70 C; CAS no: 544252; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      774 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 100 C; CAS no: 544252; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Kovats 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
      756 (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: 544252; 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
      763 (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: 544252; 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
      769 (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: 544252; 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
      775 (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: 544252; 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 (Lee):

      108.9 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 544252; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      787 (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: 544252; 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.) NIST Spectra nist ri
      758 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 160 C; CAS no: 544252; Active phase: OV-1; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C, Proc. Estonian Acad. Sci. Chem., 48(3), 1999, 136-140.) NIST Spectra nist ri
      800 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C(10min)=>20C/min(2min)=>90C(6min)=>10C/min(6min)=>(hold at 150C); CAS no: 544252; Active phase: SE-30; Substrate: Chrom W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 57, 1971, 11-17., 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: 544252; 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
      784 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 544252; 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
      765 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 544252; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri
      772 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min(5min)=>4C/min(15min)=>(hold at 95C); CAS no: 544252; Active phase: Squalane; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 57, 1971, 11-17., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 544252; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; 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
      1056 (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: 544252; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 25, 2001, 201-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      771 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 544252; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      785 (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: 544252; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 544252; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1089 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 544252; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90., 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: 544252; 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: 0.9┬▒0.1 g/cm3
Boiling Point: 116.5┬▒0.0 °C at 760 mmHg
Vapour Pressure: 21.6┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.0┬▒0.8 kJ/mol
Flash Point: 26.7┬▒0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 31.1┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.72
ACD/KOC (pH 5.5): 570.15
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.72
ACD/KOC (pH 7.4): 570.15
Polar Surface Area: 0 Å2
Polarizability: 12.3┬▒0.5 10-24cm3
Surface Tension: 35.7┬▒3.0 dyne/cm
Molar Volume: 104.1┬▒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) = 3.02
 Log Kow (Exper. database match) = 2.63
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 124.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -79.5 deg C
 BP (exp database): 117 deg C
 VP (exp database): 2.35E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 202.6
 log Kow used: 2.63 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 620 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 495.71 mg/L
 Wat Sol (Exper. database match) = 620.00
 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 : 8.03E-002 atm-m3/mole
 Group Method: 3.46E-003 atm-m3/mole
 Exper Database: 4.60E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.275E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (exp database)
 Log Kaw used: -0.726 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.356
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7037
 Biowin2 (Non-Linear Model) : 0.8456
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9955 (weeks )
 Biowin4 (Primary Survey Model) : 3.7148 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4949
 Biowin6 (MITI Non-Linear Model): 0.5679
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2749
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5387
 BioHC Half-Life (days) : 3.4570

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.13E+003 Pa (23.5 mm Hg)
 Log Koa (Koawin est ): 3.356
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.57E-010 
 Octanol/air (Koa) model: 5.57E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.46E-008 
 Mackay model : 7.66E-008 
 Octanol/air (Koa) model: 4.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 169.5740 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.757 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec
 Half-Life = 0.179 Days (at 7E11 mol/cm3)
 Half-Life = 4.296 Hrs
 Fraction sorbed to airborne particulates (phi): 5.56E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 305.2
 Log Koc: 2.485 

 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 = 1.325 (BCF = 21.14)
 log Kow used: 2.63 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0046 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.102 hours
 Half-Life from Model Lake : 92.51 hours (3.854 days)

 Removal In Wastewater Treatment:
 Total removal: 65.16 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 63.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.41 1.74 1000 
 Water 48.7 360 1000 
 Soil 49.5 720 1000 
 Sediment 0.42 3.24e+003 0 
 Persistence Time: 131 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member