ChemSpider 2D Image | ZE5600000 | C8H10O

ZE5600000

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID13839123

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105-67-9 [RN]
2,4-Dimethylphenol [ACD/IUPAC Name]
2,4-Dimethylphenol [German] [ACD/IUPAC Name]
2,4-Diméthylphénol [French] [ACD/IUPAC Name]
2,4-xylenol
203-321-6 [EINECS]
4-Hydroxy-m-xylene
576-26-1 [RN]
asym.-m-Xylenol
Phenol, 2,4-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5OD803C081 [DBID]
MFCD00002233 [DBID]
36607_RIEDEL [DBID]
48531_SUPELCO [DBID]
AI3-17612 [DBID]
BRN 0636244 [DBID]
C14582 [DBID]
Caswell No. 907A [DBID]
CCRIS 4693 [DBID]
CCRIS 721 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21623]
    • Safety:

      20/21/22 Novochemy [NC-21623]
      20/21/36/37/39 Novochemy [NC-21623]
      24/25-34-51/53 Alfa Aesar A11966
      26-36/37/39-45-61 Alfa Aesar A11966
      6.1 Alfa Aesar A11966
      Danger Alfa Aesar A11966
      Danger Biosynth W-108780
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11966
      GHS05; GHS06; GHS09 Biosynth W-108780
      GHS07; GHS09 Novochemy [NC-21623]
      H301; H311; H314; H411 Biosynth W-108780
      H314-H312-H411 Alfa Aesar A11966
      H332; H403 Novochemy [NC-21623]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11966
      P273; P280; P301+P310; P305+P351+P338; P310 Biosynth W-108780
      P332+P313; P305+P351+P338 Novochemy [NC-21623]
      R22 Novochemy [NC-21623]
      Toxic/Corrosive/Air Sensitive/Store under Argon SynQuest 2701-1-X2, 62295
      Warning Novochemy [NC-21623]
  • Gas Chromatography
    • Retention Index (Kovats):

      1124 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 105679; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Popova, T.P.; Shiryayeva, V.Ye.; Nomura, N., Gas-chromatographic separation of monoalkylphenols on polar and non-polar phases by means of capillary chromatography, Pet. Chem. USSR (Engl. Transl.), 37(2), 1997, 161-167, In original 165-171.) NIST Spectra nist ri
      1126 (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: 105679; 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
      1127 (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: 105679; 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 mainlib_228782, replib_291450, replib_20516, nist ri
      1094 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 105679; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1130 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 105679; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 105679; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1162 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 105679; Active phase: SE-30; Data type: Kovats RI; Authors: Sellier, F.; Tersac, G.; Guiochon, G., Etude de la polarite d'un poly(oxy aryl sulfonyl arylene) utilise comme phase stationnaire en chromatographie gaz-liquide, J. Chromatogr., 219, 1981, 213-224.) NIST Spectra nist ri
      1134 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 105679; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1177 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 105679; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J.; Lamparczyk, H.; Nasal, A., Relationships between retention indices and substituent constants of phenols on polar stationary phases, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2, 1979, 581-582.) NIST Spectra nist ri
      1128 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 105679; Active phase: PS-255; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 446, 1988, 71-77.) NIST Spectra nist ri
      2087 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 105679; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Sellier, F.; Tersac, G.; Guiochon, G., Etude de la polarite d'un poly(oxy aryl sulfonyl arylene) utilise comme phase stationnaire en chromatographie gaz-liquide, J. Chromatogr., 219, 1981, 213-224.) NIST Spectra nist ri
    • Retention Index (Lee):

      192.24 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 105679; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
      190.9 (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: 105679; 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
      191.2 (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: 105679; 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
      192.69 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 105679; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1123 (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: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 105679; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 105679; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1134 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105679; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 105679; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1121.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 105679; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1087 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 105679; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 105679; 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.) NIST Spectra nist ri
      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 105679; 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.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 105679; 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.) NIST Spectra nist ri
      1154 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 105679; 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.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 105679; 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.) NIST Spectra nist ri
      1149 (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: 3 K/min; Start T: 40 C; End T: 200 C; CAS no: 105679; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Poligne, I.; Collignan, A.; Trystram, G., Characterization of traditional processing of pork meat into boucane, Meat Sci., 59, 2001, 377-389.) NIST Spectra nist ri
      1162.3 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 105679; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1154.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 105679; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1151 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 105679; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      2070 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 105679; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      2078 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 105679; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      2058.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 105679; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
      2127 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 105679; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Zimmermann, V.; Lauterbach, M.; Jaeger, G., Analytical characterization phenolic compounds obtained from phenosolvan-extracts by use of gas-chromatography with capillary columns, Chem. Tech. (Leipzig), 37(11), 1985, 476-478.) NIST Spectra nist ri
      2050.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 105679; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) NIST Spectra nist ri
    • Retention Index (Linear):

      1123 (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: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 105679; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 105679; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 105679; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1135 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; Start time: 0 min; CAS no: 105679; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1148.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 105679; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1150.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 105679; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1151.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 105679; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1160 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 105679; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri
      1148.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 105679; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      1150 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 105679; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332., 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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 105679; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2078 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 105679; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri
      2073 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 105679; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168.) NIST Spectra nist ri
      2090 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 105679; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      2094.74 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 105679; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2098.02 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 105679; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2098.97 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 105679; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      2098.99 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 105679; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 85.6±7.2 °C
Index of Refraction: 1.540
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.56
ACD/KOC (pH 5.5): 457.53
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.54
ACD/KOC (pH 7.4): 457.26
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 120.4±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) =  2.61
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  24.5 deg C
    BP  (exp database):  210.9 deg C
    VP  (exp database):  1.02E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4068
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7870 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5296.4 mg/L
    Wat Sol (Exper. database match) =  7870.00
       Exper. Ref:  BANERJEE,S ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-007  atm-m3/mole
   Group Method:   7.56E-007  atm-m3/mole
   Exper Database: 9.51E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -4.410  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.6135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 6.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4938 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  9.51E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      681.6  hours   (28.4 days)
    Half-Life from Model Lake :       7528  hours   (313.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.38            3.59         1000       
   Water     28.8            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 436 hr




                    

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