Home Page Flashcards o-Tolualdehyde C8H8O structure - Flashcards

o-Tolualdehyde C8H8O structure – Flashcards

Flashcard maker : Sonia Kelly

Contents

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

Molecular Formula	C₈H₈O
Average mass	120.148 Da
Density	1.0±0.1 g/cm³
Boiling Point	201.0±0.0 °C at 760 mmHg
Flash Point	79.5±4.9 °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 – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

-35 °C SynQuest

-35 °C Alfa Aesar

-35 °C Jean-Claude Bradley Open Melting Point Dataset 8198

-35 °C Alfa Aesar A10172

-35 °C SynQuest 59739, 2715-1-X1

-35 °C LabNetwork LN00117303

<25 °C FooDB FDB000806

Experimental Boiling Point:

199-200 °C Alfa Aesar

199-200 °C Manchester Organics M21940

199-200 °C Matrix Scientific

199-200 °C Alfa Aesar A10172

199-200 °C Matrix Scientific 003173

199-200 °C SynQuest 59739, 2715-1-X1

199-200 °C Oakwood
[001389]

199-200 °C LabNetwork LN00117303

6 °C / 68 mmHg (71.7729 °C / 760 mmHg)
FooDB FDB000806

Experimental Optical Rotation:

1.547 Matrix Scientific 003173
Experimental Flash Point:

67 °C Alfa Aesar

67 °F (19.4444 °C)
Alfa Aesar A10172

77 °C SynQuest 59739, 2715-1-X1

153 °C LabNetwork LN00117303

Experimental Gravity:

20 g/mL Merck Millipore 2316

20 g/l Merck Millipore 2316, 814030

1.037 g/mL Alfa Aesar A10172

1.039 g/mL Matrix Scientific 003173

1.037 g/mL SynQuest 2715-1-X1

1.039 g/mL Oakwood
[001389]

1.039 g/mL Fluorochem

1.039 g/l Fluorochem 001389

Experimental Refraction Index:

1.547 Alfa Aesar A10172

1.547 Matrix Scientific 003173

1.546 SynQuest 59739, 2715-1-X1

Miscellaneous

Safety:

22-36/37/38 Alfa Aesar A10172

26-36/37 Alfa Aesar A10172

AIR SENSITIVE Matrix Scientific 003173

Danger Biosynth W-109552

GHS05; GHS07 Biosynth W-109552

H302; H315; H318; H335 Biosynth W-109552

H302-H315-H319-H335 Alfa Aesar A10172

Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 2715-1-X1, 59739

P261; P280; P305+P351+P338 Biosynth W-109552

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10172

R20/21/22,R36/37/38 SynQuest 2715-1-X1, 59739

S13,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2715-1-X1, 59739

Warning Alfa Aesar A10172

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10172

Gas Chromatography

Retention Index (Kovats):

1095 (estimated with error: 45) NIST Spectra mainlib_229159, replib_154834, replib_290848

1065.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 529204; 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

1070.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 529204; 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

Retention Index (Normal Alkane):

1056 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; 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.) NIST Spectra nist ri

1054 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; 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

1056.9 (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: 529204; 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

1085 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 529204; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri

1034 (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: 529204; 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

1044 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 529204; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723.) NIST Spectra nist ri

1046 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 529204; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723.) NIST Spectra nist ri

1038 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 529204; Active phase: SE-30; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats, J. Agric. Food Chem., 29, 1981, 1093-1095.) NIST Spectra nist ri

1040 (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 K/min; Start T: 60 C; End T: 300 C; CAS no: 529204; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ruberto, G.; Biondi, D.; Barbagallo, C.; Meli, R.; Savoca, F., Constituents of stem and flower oils of Helichrysum litoreum Guss., Flavour Fragr. J., 17, 2002, 46-48.) NIST Spectra nist ri

1632 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 529204; Active phase: Carbowax 20M; 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., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 529204; 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

1642.6 (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: 529204; 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

1600 (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: 529204; 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

1621 (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: 529204; 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

1622 (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: 529204; 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

Retention Index (Linear):

1067 (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: 529204; 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.) NIST Spectra nist ri

1644 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 529204; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 37(3), 1989, 730-734., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 529204; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 37(3), 1989, 725-730.) 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:	201.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization:	43.7±3.0 kJ/mol
Flash Point:	79.5±4.9 °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

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o-Tolualdehyde C8H8O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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