2-Chloroethyl acetate C4H7ClO2 structure

Flashcard maker : Kevin Stewart

C4H7ClO2 structure
Molecular FormulaC4H7ClO2
Average mass122.550 Da
Density1.1±0.1 g/cm3
Boiling Point145.8±13.0 °C at 760 mmHg
Flash Point53.7±15.3 °C
Molar Refractivity27.2±0.3 cm3
Polarizability10.8±0.5 10-24cm3
Surface Tension29.2±3.0 dyne/cm
Molar Volume109.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      145 °C LabNetwork LN00223262
    • Experimental Flash Point:

      54 °C LabNetwork LN00223262
  • Gas Chromatography
    • Retention Index (Kovats):

      811 (estimated with error: 89) NIST Spectra mainlib_352274, replib_20553, replib_2291, replib_228222
      796 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 542585; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      801 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 542585; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      817 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      816 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      828 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      846 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      825 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 542585; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. II. Separation of homologous series of halogenoethyl esters of aliphatic monocarboxylic acids on OV-101, J. Chromatogr., 252, 1982, 293-296.) NIST Spectra nist ri
      1297 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1299 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1315 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1319 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1354 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1313 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1331 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      1365 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1318 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 542585; Active phase: Carbowax 20M-TPA; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Szewczyk, H.; Pyzalski, K., Degradation and Analysis of Polyoxyethylene Monoalkyl Ethers in the Presence of Acetyl Chloride and Ferric Chloride, J. Chromatogr., 469, 1989, 197-208., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 542585; Active phase: Carbowax 20M-TPA; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E., Degradation and analysis of commercial polyoxyethylene glycol mono(4-alkylphenyl) ethers, J. Chromatogr., 511, 1990, 325-332., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 542585; Active phase: Carbowax 20M-TPA; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Latocha, Cz., Degradation and analysis of oligooxyethylene glycol mono(4-tert.-octylphenyl) ethers in the presence of acetyl chloride, J. Chromatogr., 502, 1990, 407-415.) NIST Spectra nist ri
    • Retention Index (Linear):

      828 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 320 C; CAS no: 542585; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri
      837.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 542585; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      832 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 542585; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      1341 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 230 C; CAS no: 542585; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns, J. Chromatogr., 329, 1985, 43-56.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 145.8±13.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 53.7±15.3 °C
Index of Refraction: 1.412
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 99.50
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 99.50
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 109.4±3.0 cm3

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