Home Page Flashcards 4-Methoxybenzonitrile C8H7NO structure - Flashcards

4-Methoxybenzonitrile C8H7NO structure – Flashcards

Flashcard maker : Pedro Huang

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Predicted Melting Point:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Linear):

Molecular Formula	C₈H₇NO
Average mass	133.147 Da
Density	1.1±0.1 g/cm³
Boiling Point	256.5±0.0 °C at 760 mmHg
Flash Point	104.3±13.7 °C
Molar Refractivity	37.7±0.4 cm³
Polarizability	14.9±0.5 10^-24cm³
Surface Tension	41.8±5.0 dyne/cm
Molar Volume	122.6±5.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

60 °C TCI A0493

57-61 °C Alfa Aesar

57-60 °C Merck Millipore 3273, 820105

61.5 °C Jean-Claude Bradley Open Melting Point Dataset 26905

59 °C Jean-Claude Bradley Open Melting Point Dataset 13702, 5336

57-61 °C Matrix Scientific

57-61 °C Alfa Aesar A15945

57-61 °C Matrix Scientific 084781

57-59 °C SynQuest 57595, 4637-1-Q4

56-58 °C Oakwood
[035884]

57-59 °C (Literature) LabNetwork LN00183368

57-59 °C Indofine
[CS-643]

Experimental Boiling Point:

256-257 °C Alfa Aesar

256-257 °C Matrix Scientific

256-257 °C Alfa Aesar A15945

256-257 °C Matrix Scientific 084781

256-257 °C / 765 mmHg (255.6799-256.6793 °C / 760 mmHg)
SynQuest 57595, 4637-1-Q4

256-257 °C / 765 mm (255.6799-256.6793 °C / 760 mmHg)
Oakwood
[035884]

256.5 °C LabNetwork LN00183368

Experimental LogP:

1.87 Vitas-M STL168356
Experimental Flash Point:

104.3 °C LabNetwork LN00183368

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  60 °C TCI
  
  60 °C TCI A0493

Miscellaneous

Appearance:

White Solid Novochemy
[NC-16060]

Safety:

20/21/22 Novochemy
[NC-16060]

20/21/22-36/37/38 Alfa Aesar A15945

20/21/36/37/39 Novochemy
[NC-16060]

26-36/37 Alfa Aesar A15945

6.1 Alfa Aesar A15945

DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15945

GHS07 Biosynth W-104017

GHS07; GHS09 Novochemy
[NC-16060]

H302 Biosynth W-104017

H302-H312-H332-H315-H319-H335 Alfa Aesar A15945

H332; H403 Novochemy
[NC-16060]

Harmful/Irritant SynQuest 4637-1-Q4, 57595

HYGROSCOPIC, TOXIC Matrix Scientific 084781

P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
[NC-16060]

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15945

R52/53 Novochemy
[NC-16060]

Warning Alfa Aesar A15945

Warning Biosynth W-104017

Warning Novochemy
[NC-16060]

Gas Chromatography

Retention Index (Kovats):

1147 (estimated with error: 89) NIST Spectra mainlib_245173, replib_70792, replib_286875

Retention Index (Linear):

1218.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 874908; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

1221.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 874908; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

2088.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 874908; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

2089.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 874908; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) 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:	256.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	49.4±3.0 kJ/mol
Flash Point:	104.3±13.7 °C
Index of Refraction:	1.527
Molar Refractivity:	37.7±0.4 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.87
ACD/LogD (pH 5.5):	1.82
ACD/BCF (pH 5.5):	14.24
ACD/KOC (pH 5.5):	233.02
ACD/LogD (pH 7.4):	1.82
ACD/BCF (pH 7.4):	14.24
ACD/KOC (pH 7.4):	233.02
Polar Surface Area:	33 Å²
Polarizability:	14.9±0.5 10^-24cm³
Surface Tension:	41.8±5.0 dyne/cm
Molar Volume:	122.6±5.0 cm³

Click to predict properties on the Chemicalize site

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4-Methoxybenzonitrile C8H7NO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Predicted Melting Point:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Linear):

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