Home Page Flashcards 4-Methylbenzaldehyde C8H8O structure - Flashcards

4-Methylbenzaldehyde C₈H₈O structure – Flashcards

Flashcard maker : Tyree Bender

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₈O
Average mass	120.148 Da
Density	1.0±0.1 g/cm³
Boiling Point	204.5±0.0 °C at 760 mmHg
Flash Point	80.0±0.0 °C
Molar Refractivity	37.8±0.3 cm³
Polarizability	15.0±0.5 10^-24cm³
Surface Tension	37.3±3.0 dyne/cm
Molar Volume	117.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

80 °C Alfa Aesar

80 °C Alfa Aesar

80 °F (26.6667 °C)
Alfa Aesar A11384

80 °C SynQuest 67526, 2715-1-Y7

72 °C Oakwood 236923

176 °C LabNetwork LN00194750

Experimental Gravity:

Experimental Refraction Index:

1.546 Alfa Aesar A11384

1.546 SynQuest 67526, 2715-1-Y7

Miscellaneous

Safety:

Gas Chromatography

Retention Index (Kovats):

1095 (estimated with error: 45) NIST Spectra mainlib_229855, replib_20490, replib_69763, replib_109891, replib_163186

1073.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 104870; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1083.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 104870; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

1074.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 150 C; CAS no: 104870; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maeck, M.; Touabet, A.; Badjah Hadj Ahmed, A.Y.; Meklati, B.Y., A numerical interpolation of Kovats indices without dead time correction, Chromatographia, 27(5/6), 1989, 205-208.) NIST Spectra nist ri

1096 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 104870; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri

1093 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 150C (10min) => 15C/min =>200C(16min) => 10C/min => 240C; CAS no: 104870; Active phase: SE-30; Carrier gas: He; Substrate: Chromasorb W; Data type: Kovats RI; Authors: Minyard, J.P.; Tumlinson, J.H.; Thompson, A.C.; Hedin, P.A., Constituents of the cotton bud. The carbonyl compounds, J. Agric. Food Chem., 15(3), 1967, 517-524.) NIST Spectra nist ri

1089 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 104870; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri

Retention Index (Lee):

Retention Index (Normal Alkane):

1067 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104870; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104870; 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

1042 (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: 60 C; End T: 250 C; End time: 60 min; CAS no: 104870; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri

1070.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 104870; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

1047 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 104870; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Brun, G.; Bessiere, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae), Flavour Fragr. J., 16, 2001, 116-119.) NIST Spectra nist ri

1064.3 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 104870; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

1046 (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: 104870; 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

1081 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 104870; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri

1080 (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: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 104870; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock’s heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri

1078.1 (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: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 104870; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

1605 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 104870; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri

1652 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 104870; 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

1658.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J;W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

1643 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri

1653 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri

1655 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri

1656 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri

1657 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 104870; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri

1605.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 104870; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri

1630 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 10 min; CAS no: 104870; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Seifert, R.M.; King, A.D., Jr., Identification of some volatile constituents of Aspergillus clavatus, J. Agric. Food Chem., 30, 1982, 786-790.) NIST Spectra nist ri

1654.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 104870; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri

Retention Index (Linear):

1079 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 104870; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 104870; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 17, 2002, 401-403., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 104870; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 18, 2003, 271-274., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 104870; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 104870; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 16, 2004, 318-320.) NIST Spectra nist ri

1076.1 (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: 104870; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

1642 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 104870; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) NIST Spectra nist ri

1654 (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: 104870; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202.) 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:	204.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization:	44.1±3.0 kJ/mol
Flash Point:	80.0±0.0 °C
Index of Refraction:	1.558
Molar Refractivity:	37.8±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.10
ACD/LogD (pH 5.5):	1.99
ACD/BCF (pH 5.5):	19.28
ACD/KOC (pH 5.5):	289.41
ACD/LogD (pH 7.4):	1.99
ACD/BCF (pH 7.4):	19.28
ACD/KOC (pH 7.4):	289.41
Polar Surface Area:	17 Å²
Polarizability:	15.0±0.5 10^-24cm³
Surface Tension:	37.3±3.0 dyne/cm
Molar Volume:	117.4±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) = 2.26
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 201.50 (Adapted Stein & Brown method)

 Melting Pt (deg C): -4.15 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 0.288 (Mean VP of Antoine & Grain methods)

 MP (exp database): -6 deg C

 BP (exp database): 204.5 deg C

 VP (exp database): 2.50E-01 mm Hg at 25 deg C
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 1183

 log Kow used: 2.26 (estimated)

 no-melting pt equation used

 Water Sol (Exper. database match) = 2270 mg/L (25 deg C)

 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 1732 mg/L

 Wat Sol (Exper. database match) = 2270.00

 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Aldehydes
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 1.48E-005 atm-m3/mole

 Group Method: 3.01E-005 atm-m3/mole

 Exper Database: 1.74E-05 atm-m3/mole

 Henrys LC [VP/WSol estimate using EPI values]: 3.849E-005 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 2.26 (KowWin est)

 Log Kaw used: -3.148 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 5.408

 Log Koa (experimental database): None
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 1.0296

 Biowin2 (Non-Linear Model) : 0.9999

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 2.8811 (weeks )

 Biowin4 (Primary Survey Model) : 3.8025 (days )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.8404

 Biowin6 (MITI Non-Linear Model): 0.9301

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.2052

 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): 33.3 Pa (0.25 mm Hg)

 Log Koa (Koawin est ): 5.408

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 9E-008

 Octanol

4-Methylbenzaldehyde C₈H₈O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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4-Methylbenzaldehyde C8H8O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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Search for samples, answers to your questions and flashcards

4-Methylbenzaldehyde C₈H₈O structure – Flashcards