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1300-71-6

1300-71-6 structural image
Product Name: Xylenol
Formula: C8H10O
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description 2,3-dimethylphenol appears as colorless crystalline solid or brown chunky solid. Taste threshold concentration 0.03 mg/L. Odor threshold concentration 0.5 mg/L. (NTP, 1992)
Color/Form Needles from water or dilute alcohol
Taste 0.03 mg/l (taste threshold concn)
Boiling Point 424 °F at 760 mmHg (NTP, 1992)
Melting Point 167 °F (NTP, 1992)
Flash Point 61-95 °C c.c.
Solubility less than 1 mg/mL at 73 °F (NTP, 1992)
Density 1.02-1.13 g/cm³
Vapor Density Relative vapor density (air = 1): 4.2
Vapor Pressure 1 mmHg at 132.8 °F ; 5 mmHg at 182.8 °F; 10 mmHg at 207.7 °F (NTP, 1992)
LogP 2.48
Autoignition Temperature 599 °C
Decomposition When heated to decomp, it emits acrid smoke and irritating fumes.
Heat of Vaporization 13,106.8 g cal/g mole
Odor Threshold 0.5 mg/l (detection in water)
Refractive Index Index of refraction: 1.5420 at 20 °C
Dissociation Constants pKa= 10.54 at 25 °C
Kovats Retention Index 1151 1150 1159 1159 1159 1160 1143 1143 1169 1132 1153 1151 1166 1158 1132 1169 1147 1169 198.65 198.95
Other Experimental Properties Heat of fusion: 41.13 cal/g= 172.09 J/g= 21,024 J/mol
Chemical Classes Other Classes -> Phenols

COMPUTED DESCRIPTORS

Molecular Weight 122.16 g/mol
XLogP3 2.6
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 0
Exact Mass 122.073164938 g/mol
Monoisotopic Mass 122.073164938 g/mol
Topological Polar Surface Area 20.2 Ų
Heavy Atom Count 9
Formal Charge 0
Complexity 90.6
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

2,3-dimethylphenol appears as colorless crystalline solid or brown chunky solid. Taste threshold concentration 0.03 mg/L. Odor threshold concentration 0.5 mg/L. (NTP, 1992)

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