Chemical Properties of 3-CH3S-C6H4-COCH3 (CAS 1441-99-2)

3-CH3S-C6H4-COCH3

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InChI
InChI=1S/C9H10OS/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
InChI Key
PJGDIRACIXOKQW-UHFFFAOYSA-N
Formula
C9H10OS
SMILES
CSc1cccc(C(C)=O)c1
Molecular Weight1
166.24
CAS
1441-99-2
Sources

Physical Properties

Property Value Unit Source
PAff 866.60 kJ/mol NIST
BasG 834.70 kJ/mol NIST
Δf 31.88 kJ/mol Joback Calculated Property
Δfgas -74.74 kJ/mol Joback Calculated Property
Δfus 18.45 kJ/mol Joback Calculated Property
Δvap 52.13 kJ/mol Joback Calculated Property
logPoct/wat 2.61 Crippen Calculated Property
Pc 3517.91 kPa Joback Calculated Property
Tboil 559.63 K Joback Calculated Property
Tc 800.44 K Joback Calculated Property
Tfus 314.46 K Joback Calculated Property
Vc 0.49 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 280.71 J/mol×K 559.63 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-S- 1
>C=O (nonring) 1
-CH3 2
=CH- (ring) 4

Similar Compounds

4-CH3S-C6H4-COCH3. Benzoic acid, 3-(methylthio)-. 3-CH3S-C6H4-COOCH3. Benzene, 1-methyl-3-(methylthio)-. 3,5-Dimethylthiophenol, s-methyl-. Benzoic acid, 3-(methylthio)-, ethyl ester. Benzoic acid, 3-(acetylthio)-. Benzoic acid, 3-(methylthio)-, propyl ester. Benzoic acid, 3-(methylthio)-, isopropyl ester. Benzene, 1-methyl-3-[(1-methylethyl)thio]-. 3-(Methylthio)benzoic acetic anhydride. Benzoic acid, 3-(ethylthio)-, ethyl ester. 2,5-Dimethylbenzenethiol, s-methyl-. Benzoic acid, 3-(methylthio)-, 2-methylpropyl ester. Benzoic acid, 3-(methylthio)-, butyl ester.

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