1-Bromohexane C6H13Br structure

C6H13Br structure
Molecular Formula C6H13Br
Average mass 165.071 Da
Density 1.2±0.1 g/cm3
Boiling Point 154.9±3.0 °C at 760 mmHg
Flash Point 57.2±0.0 °C
Molar Refractivity 37.6±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 140.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-38-51/53 Alfa Aesar A15166
      23-37-57-60 Alfa Aesar A15166
      23-37-61 Alfa Aesar A15166
      3 Alfa Aesar A15166
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15166
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15166
      H226-H315-H411 Alfa Aesar A15166
      P261-P280g-P273 Alfa Aesar A15166
      Warning Alfa Aesar A15166
  • Gas Chromatography
    • Retention Index (Kovats):

      914 (estimated with error: 62) NIST Spectra mainlib_107640, replib_58819, replib_113152
      920.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 310 um; Column length: 6 m; Column type: Capillary; Start T: 20 C; CAS no: 111251; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Koutek, B.; Cvacka, J.; Streinz, L.; Vrkocova, P.; Doubsky, J.; Simonova, H.; Feltl, L.; Svoboda, V., Comparison of methods employing gas chromatography retention data to determine vapour pressures at 298 K, J. Chromatogr. A, 923, 2001, 137-152.) NIST Spectra nist ri
      921.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 310 um; Column length: 6 m; Column type: Capillary; Start T: 20 C; CAS no: 111251; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Koutek, B.; Cvacka, J.; Streinz, L.; Vrkocova, P.; Doubsky, J.; Simonova, H.; Feltl, L.; Svoboda, V., Comparison of methods employing gas chromatography retention data to determine vapour pressures at 298 K, J. Chromatogr. A, 923, 2001, 137-152.) NIST Spectra nist ri
      948 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111251; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 111251; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      982 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 111251; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      918.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 111251; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      936.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 111251; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      918 (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: 115 C; CAS no: 111251; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d’electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
      942 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 111251; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      960 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 111251; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      951 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 111251; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      964 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 190 C; CAS no: 111251; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      1147 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 111251; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1159 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 111251; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1167 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 111251; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1187 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111251; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      926 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 111251; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 111251; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164.) NIST Spectra nist ri
      950.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 111251; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      923.3 (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: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 111251; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      938 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111251; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
    • Retention Index (Linear):

      927 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); CAS no: 111251; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      940 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 111251; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 111251; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1160 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;5C/min=;220(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 111251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1163 (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: 111251; 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: 1.2±0.1 g/cm3
Boiling Point: 154.9±3.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.43
ACD/KOC (pH 5.5): 2506.19
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.43
ACD/KOC (pH 7.4): 2506.19
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 140.8±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) = 3.63
 Log Kow (Exper. database match) = 3.80
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 148.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.06 (Mean VP of Antoine & Grain methods)
 MP (exp database): -84.7 deg C
 BP (exp database): 155.3 deg C
 VP (exp database): 3.90E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 36.88
 log Kow used: 3.80 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 25.7 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 77.93 mg/L
 Wat Sol (Exper. database match) = 25.70
 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 : 3.50E-002 atm-m3/mole
 Group Method: 3.22E-002 atm-m3/mole
 Exper Database: 3.28E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.391E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.80 (exp database)
 Log Kaw used: 0.127 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.673
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7312
 Biowin2 (Non-Linear Model) : 0.1262
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1617 (weeks )
 Biowin4 (Primary Survey Model) : 3.9140 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5653
 Biowin6 (MITI Non-Linear Model): 0.3477
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9278
 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): 520 Pa (3.9 mm Hg)
 Log Koa (Koawin est ): 3.673
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.77E-009 
 Octanol/air (Koa) model: 1.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.08E-007 
 Mackay model : 4.62E-007 
 Octanol/air (Koa) model: 9.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9923 E-12 cm3/molecule-sec
 Half-Life = 2.142 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.710 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.176E-009 L/mol-sec
 Kb Half-Life at pH 8: 6.915E+006 years 
 Kb Half-Life at pH 7: 6.915E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.226 (BCF = 168.3)
 log Kow used: 3.80 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0328 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.334 hours
 Half-Life from Model Lake : 122.3 hours (5.095 days)

 Removal In Wastewater Treatment:
 Total removal: 93.44 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 12.94 percent
 Total to Air: 80.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.7 43.9 1000 
 Water 30.5 360 1000 
 Soil 53.3 720 1000 
 Sediment 2.53 3.24e+003 0 
 Persistence Time: 202 hr




 

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