Please enter something
Home Page Flashcards Methyl 4-methoxybenzoate C9H10O3 structure - Flashcards

Methyl 4-methoxybenzoate C9H10O3 structure – Flashcards

Flashcard maker : Margaret Bruce

C9H10O3 structure
Molecular Formula C9H10O3
Average mass 166.174 Da
Density 1.1±0.1 g/cm3
Boiling Point 256.0±0.0 °C at 760 mmHg
Flash Point 98.1±14.4 °C
Molar Refractivity 44.7±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 35.3±3.0 dyne/cm
Molar Volume 151.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      49 °C TCI A1125
      48-52 °C (Literature) Indofine
      [01-1157]
      48-51 °C Alfa Aesar
      49 °C Jean-Claude Bradley Open Melting Point Dataset 26865
      50 °C Jean-Claude Bradley Open Melting Point Dataset 14133, 7620
      48-51 °C Alfa Aesar A12598
      48-52 °C Oakwood
      [037871]
      47-49 °C LabNetwork LN00173703
      48-52 °C (Literature) Indofine
      [01-1157]
      ,
      [01-1157]
      48 °C FooDB FDB010588

    • Experimental Boiling Point:

      244-245 °C Alfa Aesar
      244-245 °C Alfa Aesar A12598
      244-245 °C Oakwood
      [037871]
      244-245 °C LabNetwork LN00173703
      20 °C / 160 mmHg (64.675 °C / 760 mmHg)
      FooDB FDB010588

    • Experimental LogP:

      2.27 Vitas-M STK041805

    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A12598
      112 °C Oakwood
      [037871]
      112 °C LabNetwork LN00173703

    • Experimental Solubility:

      -2.41 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      49 °C TCI
      49 °C TCI A1125
  • Miscellaneous

    • Appearance:

      white powder Novochemy
      [NC-30248]

    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30248]
      36/37/38 Novochemy
      [NC-30248]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12598
      GHS07; GHS09 Novochemy
      [NC-30248]
      H332; H403 Novochemy
      [NC-30248]
      IRRITANT Matrix Scientific 075236
      P332+P313; P305+P351+P338 Novochemy
      [NC-30248]
      TBC SynQuest 2623-1-80
      Warning Novochemy
      [NC-30248]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12598
      Xn Novochemy
      [NC-30248]
  • Gas Chromatography

    • Retention Index (Kovats):

      1249 (estimated with error: 89) NIST Spectra mainlib_374492, replib_109091, replib_153251, replib_250189
      1350 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 121982; Active phase: OV-1; Substrate: Gaschrom; Data type: Kovats RI; Authors: Fedoreev, S.A.; Maksimov, O.B., The study of the composition of aromatic esters by gas-liquid chromatography, Solid Fuel Chem. (Engl. Transl.), , 1977, 17-22, In original 24-30.) NIST Spectra nist ri
      2131 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 121982; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1333 (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: 121982; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1336 (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: 121982; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1354 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 121982; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1375 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 121982; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Diab, Y.; Dolmazon, R.; Bessiere, J.-M., Daucane aryl esters composition from the Lebanese Ferula hermonis Boiss. (zallooh root), Flavour Fragr. J., 16, 2001, 120-122.) NIST Spectra nist ri
      1320 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 121982; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104.) NIST Spectra nist ri
      1337 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 121982; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 121982; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marlatt, C.; Ho, C.-T.; Chien, M., Studies of aroma constituents bound as glycosides in tomato, J. Agric. Food Chem., 40, 1992, 249-252., 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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 121982; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      1335 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 121982; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1345 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 121982; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      1341.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 5 ft; Column type: Packed; Heat rate: 15 K/min; Start T: 125 C; End T: 275 C; CAS no: 121982; Active phase: SE-30; Carrier gas: He; Substrate: Varaport 30 (100-120 mesh); Data type: Normal alkane RI; Authors: Conacher, H.B.S.; O’Brien, R.C., Preservatives and artificial sweeteners. Gas-liquid chromatographic determination of cyclamic acid, J. Ass. Offic. Anal. Chem, 54(5), 1971, 1135-1137.) NIST Spectra nist ri
      1378 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 121982; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 34, 2006, 371-375.) NIST Spectra nist ri
      1340 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 121982; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      1373 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 121982; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Merle, H.; Blazquez, M.A.; Boira, H., Chemical composition of the essential oil of Eriobotrya japonica (Thunb.) Lindl. flowers in the western Mediterranean area, in International Symposium on Loquat, April 11-13, 2002 (CIHEAM-IAMZ, 2003, p. 191-193), Llacer,G.; Badenes,M.L., ed(s), Centre International de Hautes Etudes Agronomiques Mediterranean, Valencia, Spain, 2002, 191-193.) NIST Spectra nist ri
      1359 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; CAS no: 121982; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M., The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei, Mycologia, 94(3), 2002, 373-376.) NIST Spectra nist ri
      2071 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 121982; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2085 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 121982; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      2088 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 121982; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      2092 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 121982; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri

    • Retention Index (Linear):

      1322 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 121982; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1357 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=;10C/min =;200C or 250C (60min); CAS no: 121982; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1395 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 121982; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1340 (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: 35 C; End T: 270 C; End time: 20 min; CAS no: 121982; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) NIST Spectra nist ri
      1373 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 121982; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bader, A.; Flamini, G.; Cioni, P.L.; Morelli, I., Essential oil composition of Achillea santolina L. and Achillea biebersteinii Afan. collected in Jordan, Flavour Fragr. J., 18, 2003, 36-38.) NIST Spectra nist ri
      2084 (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: 121982; 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: 1.1±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 98.1±14.4 °C
Index of Refraction: 1.503
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.93
ACD/KOC (pH 5.5): 415.27
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.93
ACD/KOC (pH 7.4): 415.27
Polar Surface Area: 36 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 151.3±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New
Get unstuck with AI assistant right now
  • Enter your topic/question
  • Receive an explanation
Pro tips to get quality response
  • Ask one question at a time
  • Enter a specific assignment topic
  • Aim at least 500 characters
Question
What is the right structure for an essay
Answer
A paragraph is a related group of sentences that develops one main idea. Each paragraph in the body of the essay should contain:
  • a topic sentence that states the main or controlling idea
  • supporting sentences to explain and develop the point you’re making
  • evidence from your reading or an example from the subject area that supports your point
  • analysis of the implication/significance/impact of the evidence finished off with a critical conclusion you have drawn from the evidence.