Chemical Properties of 2-(Methylthio)benzoic acid, 2-(2-chlorophenoxy)ethyl ester

2-(Methylthio)benzoic acid, 2-(2-chlorophenoxy)ethyl ester

InChI
InChI=1S/C16H15ClO3S/c1-21-15-9-5-2-6-12(15)16(18)20-11-10-19-14-8-4-3-7-13(14)17/h2-9H,10-11H2,1H3
InChI Key
BIDIXAGHTAKBEZ-UHFFFAOYSA-N
Formula
C16H15ClO3S
SMILES
CSc1ccccc1C(=O)OCCOc1ccccc1Cl
Molecular Weight1
322.81
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Physical Properties

Property Value Unit Source
ΔfH°gas -356.15 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 38.38 kJ/mol Joback Calculated Property
ΔvapH° 108.65 kJ/mol Relay (1.0) Calculated Property
log10WS -5.14 Relay (1.0) Calculated Property
logPoct/wat 4.298 Crippen Calculated Property
McVol 230.680 ml/mol McGowan Calculated Property
Pc 2155.30 kPa Joback Calculated Property
Inp [2638.00; 2638.00]   Show Hide
Inp 2638.00 NIST
Inp 2638.00 NIST
Tboil 654.88 K Relay (1.0) Calculated Property
Tfus 334.01 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [301.14; 663.12] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A3.25320e+01
Coefficient B1.13021e+00
Coefficient C-5.49520e-04
Coefficient D4.99000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 301.14 J/mol×K 273.00 Calculated Property
Cp,gas 365.81 J/mol×K 353.78 Calculated Property
Cp,gas 424.00 J/mol×K 434.56 Calculated Property
Cp,gas 475.86 J/mol×K 515.33 Calculated Property
Cp,gas 521.56 J/mol×K 596.11 Calculated Property
Cp,gas 561.26 J/mol×K 676.89 Calculated Property
Cp,gas 595.10 J/mol×K 757.67 Calculated Property
Cp,gas 623.26 J/mol×K 838.44 Calculated Property
Cp,gas 645.88 J/mol×K 919.22 Calculated Property
Cp,gas 663.12 J/mol×K 1000.00 Calculated Property

Similar Compounds

4-(Methylthio)benzoic acid, 2-(2-chlorophenoxy)ethyl ester. 2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester. Benzoic acid, 2-(2-chlorophenoxy)ethyl ester. Phthalic acid, di(2-(4-chlorophenoxy)ethyl) ester. Phthalic acid, 2-(4-chlorophenoxy)ethyl ethyl ester. Phthalic acid, 2-(4-chlorophenoxy)ethyl propyl ester. Phthalic acid, butyl 2-(4-chlorophenoxy)ethyl ester. vasicinone. narwedine. Mirtazapine-M (nor-HO-) 2AC. Mirtazapine-M (HO-) AC. 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,8aS)-. Mirtazapine-M (nor-HO-methoxy-) 2AC. N-Acetyl-D-glucosamine, tetrakis(trimethylsilyl) ether (isomer 1). 11-Dehydroestradiol, TMS.

Find more compounds similar to 2-(Methylthio)benzoic acid, 2-(2-chlorophenoxy)ethyl ester.

Sources

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