Isobutane C4H10 structure

Flashcard maker : David Dunn

Molecular Formula C4H10
Average mass 58.122 Da
Density 0.6±0.1 g/cm3
Boiling Point -10.5±3.0 °C at 760 mmHg
Flash Point -71.5±10.3 °C
Molar Refractivity 20.5±0.3 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 15.6±3.0 dyne/cm
Molar Volume 94.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -159.6 °C Oxford University Chemical Safety Data (No longer updated) More details
      -159.6 °C Jean-Claude Bradley Open Melting Point Dataset 15867
      -138.3 °C Jean-Claude Bradley Open Melting Point Dataset 21298
      -145 °C FooDB FDB000755
    • Experimental Boiling Point:

      11 F (-11.6667 °C)
      NIOSH TZ4300000
      -11.7 °C Oxford University Chemical Safety Data (No longer updated) More details
      -10.2 °C FooDB FDB000755
    • Experimental Ionization Potent:

      10.74 Ev NIOSH TZ4300000
    • Experimental LogP:

      2.76 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      -82 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Freezing Point:

      -255 F (-159.4444 °C)
      NIOSH TZ4300000
    • Experimental Solubility:

      Slight NIOSH TZ4300000
  • Miscellaneous
    • Appearance:

      Colorless gas with a gasoline-like or natural gas odor. [Note: Shipped as a liquefied compressed gas. A liquid below 11F.] NIOSH TZ4300000
      colourless odourless gas (or colourless cryogenic liquid) Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. May form explosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Do not work near flamesor hot surfaces. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH TZ4300000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH TZ4300000
    • Symptoms:

      Drowsiness, narcosis, asphyxia; liquid: frostbite NIOSH TZ4300000
    • Target Organs:

      central nervous system NIOSH TZ4300000
    • Incompatibility:

      Strong oxidizers (e.g., nitrates & perchlorates), chlorine, fluorine, (nickel carbonyl + oxygen) NIOSH TZ4300000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH TZ4300000
    • Exposure Limits:

      NIOSH REL : TWA 800 ppm (1900 mg/m 3 ) OSHA PEL ?: none NIOSH TZ4300000
  • Gas Chromatography
    • Retention Index (Kovats):

      355 (estimated with error: 39) NIST Spectra mainlib_121, replib_18936, replib_61289, replib_18937
      366 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 75285; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 75285; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., 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: 75285; 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., 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: 75285; 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., 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: 75285; 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., 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: 75285; 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
      361.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 75285; Active phase: CP Sil 2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Estel, D.; Mohnke; Biermans; Rotzsche, The analysis of C4-C11 hydrocarbons in naphtha and reformate with a new apolar fused silica column, J. Hi. Res. Chromatogr., 18, 1995, 403-412.) NIST Spectra nist ri
      362 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 – 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 – 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 75285; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      365 (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: 75285; 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., 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: 60 C; CAS no: 75285; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 150 m; Column type: Capillary; Start T: 20 C; CAS no: 75285; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 19, 1981, 40-45.) NIST Spectra nist ri
      369 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 75285; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 75285; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      366.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 75285; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      367.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 75285; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      364.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 75285; Active phase: Squalane; Data type: Kovats RI; Authors: Schroder, I.H., Retention Indices of Hydrocarbons up to C14 for the Stationary Phase Squalane, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 3, 1980, 38-44.) NIST Spectra nist ri
      371 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 75285; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri
      363 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 75285; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
      372 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 75285; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      354 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 75285; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 75285; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Yin, C.; Guo, W.; Lin, T.; Liu, S.; Fu, R.; Pan, Z.; Wang, L., Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes, J. Chinese Chem. Soc., 48, 2001, 739-749.) NIST Spectra nist ri
      366 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 75285; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: OV-101; Data type: Normal alkane RI; Authors: Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 27, 2003, 339-353., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      354.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 75285; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic – mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      362 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 75285; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      354.2 (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: 75285; 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., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 75285; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      372.8 (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: 75285; 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 a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      368 (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: 75285; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 100 m; Column type: Capillary; CAS no: 75285; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002.) NIST Spectra nist ri
      364 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 50 C; CAS no: 75285; Active phase: Methyl Silicone; Carrier gas: Nitrogen; Substrate: Celite C-22; Data type: Normal alkane RI; Authors: Huguet, M., Kovats retention indices in the qualitative analysis of light hydrocarbons by gas chromatography, Journees internationales d’etude des methodes de separation immediate et de chromatographie, 1961, 69., 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: 75285; 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
      355 (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: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 75285; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography – mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84.) NIST Spectra nist ri
      370 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      376 (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: 75285; 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
      350 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 20 m; Column type: Packed; CAS no: 75285; Active phase: Apieson L; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Kojima, T.; Fujii, T.; Hosaka, Y., Thermal decomposition products of sterepisomeric polypropylenes, Mass Spectrometry, 28(4), 1980, 335-341.) NIST Spectra nist ri
    • Retention Index (Linear):

      354.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 75285; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 24, 2001, 213-220.) NIST Spectra nist ri
      353.99 (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: 75285; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532–T7), United States Department of Energy, Pittsburgh, PA, 1994, 8.) NIST Spectra nist ri
      353.53 (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: 75285; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      353 (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: 75285; 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
      354 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75285; Active phase: OV-101; Data type: Linear RI; Authors: Wu, J.; Lu, W., Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline, Anal. Chem., 12(7), 1984, 572-578.) NIST Spectra nist ri

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

Density: 0.6±0.1 g/cm3
Boiling Point: -10.5±3.0 °C at 760 mmHg
Vapour Pressure: 2575.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.3±0.0 kJ/mol
Flash Point: -71.5±10.3 °C
Index of Refraction: 1.352
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.14
ACD/KOC (pH 5.5): 606.02
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.14
ACD/KOC (pH 7.4): 606.02
Polar Surface Area: 0 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 15.6±3.0 dyne/cm
Molar Volume: 94.9±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) = 2.23
Log Kow (Exper. database match) = 2.76
Exper. Ref: Hansch,C et al. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 3.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -132.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -138.3 deg C
BP (exp database): -11.7 deg C
VP (exp database): 2.61E+03 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 175.1
log Kow used: 2.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 48.8 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.7 mg/L
Wat Sol (Exper. database match) = 48.80
Exper. Ref: MCAULIFFE,C (1966)

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

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.69E-001 atm-m3/mole
Group Method: 1.02E+000 atm-m3/mole
Exper Database: 1.19E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.319E-001 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (exp database)
Log Kaw used: 1.687 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.073
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7199
Biowin2 (Non-Linear Model) : 0.8987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0707 (weeks )
Biowin4 (Primary Survey Model) : 3.7639 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4898
Biowin6 (MITI Non-Linear Model): 0.6913
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4315
Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4901
BioHC Half-Life (days) : 3.0910

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.48E+005 Pa (2.61E+003 mm Hg)
Log Koa (Koawin est ): 1.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-012
Octanol/air (Koa) model: 2.9E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.11E-010
Mackay model : 6.9E-010
Octanol/air (Koa) model: 2.32E-010

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4418 E-12 cm3/molecule-sec
Half-Life = 4.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.564 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.01E-010 (Junge,M

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