Chemical Properties of 4-CH3SO2-C6H4-COOCH3 (CAS 22821-70-1)

4-CH3SO2-C6H4-COOCH3

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InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3
InChI Key
GUGXKWUWYBKREL-UHFFFAOYSA-N
Formula
C9H10O4S
SMILES
COC(=O)c1ccc(S(C)(=O)=O)cc1
Molecular Weight1
214.24
CAS
22821-70-1
Sources

Physical Properties

Property Value Unit Source
PAff 827.70 kJ/mol NIST
BasG 796.70 kJ/mol NIST
Δf -574.78 kJ/mol Joback Calculated Property
Δfgas -702.18 kJ/mol Joback Calculated Property
Δfus 26.88 kJ/mol Joback Calculated Property
Δvap 66.36 kJ/mol Joback Calculated Property
logPoct/wat 0.88 Crippen Calculated Property
Pc 4082.92 kPa Joback Calculated Property
Tboil 561.05 K Joback Calculated Property
Tc 770.42 K Joback Calculated Property
Tfus 340.85 K Joback Calculated Property
Vc 0.58 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 333.82 J/mol×K 561.05 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

4-Mercaptobenzoic acid, S-methyl-, methyl ester. Benzoic acid, 4-(methylthio)-, ethyl ester. 4-SO2F-C6H4-COOCH3. Benzoic acid, 4-(ethylthio)-, ethyl ester. Benzoic acid, 4-(methylthio)-, isopropyl ester. Benzoic acid, 4-(methylthio)-, propyl ester. 4-(Methylthio)benzoic acetic anhydride. 3-CH3SO2-C6H4-COOCH3. Benzoic acid, 4-(methylthio)-, butyl ester. Benzoic acid, sulfonyl di-p,p'-dimethyl ester. Benzoic acid, 4-(isopropylthio)-, isopropyl ester. Benzoic acid, 4-(methylthio)-, 2-methylpropyl ester. 4-(Methylthio)benzoic acid. Benzoic acid, 4-(methylthio)-, pentyl ester. Benzoic acid, 4-(methylthio)-, 3-methylbutyl ester.

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