Chemical Properties of Thio-o,o'-benzoic acid, diphenacyl ester (CAS 116435-10-0)

Thio-o,o'-benzoic acid, diphenacyl ester

InChI
InChI=1S/C30H22O6S/c31-25(21-11-3-1-4-12-21)19-35-29(33)23-15-7-9-17-27(23)37-28-18-10-8-16-24(28)30(34)36-20-26(32)22-13-5-2-6-14-22/h1-18H,19-20H2
InChI Key
YAOINMIXANHPKJ-UHFFFAOYSA-N
Formula
C30H22O6S
SMILES
O=C(COC(=O)c1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1
Molecular Weight1
510.56
CAS
116435-10-0
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Physical Properties

Property Value Unit Source
ΔfH°gas -515.53 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 64.91 kJ/mol Joback Calculated Property
ΔvapH° 159.62 kJ/mol Relay (1.0) Calculated Property
IE 8.28 eV Relay (1.0) Calculated Property
log10WS -7.29 Relay (1.0) Calculated Property
logPoct/wat 5.917 Crippen Calculated Property
McVol 372.890 ml/mol McGowan Calculated Property
Pc 1422.92 kPa Joback Calculated Property
Tboil 828.78 K Relay (1.0) Calculated Property
Tfus 426.00 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1117.89; 1148.01] J/mol×K [1295.64; 1587.66] Show Hide
Cp,gas 1148.01 J/mol×K 1295.64 Joback Calculated Property
Cp,gas 1146.85 J/mol×K 1344.31 Joback Calculated Property
Cp,gas 1143.92 J/mol×K 1392.98 Joback Calculated Property
Cp,gas 1139.40 J/mol×K 1441.65 Joback Calculated Property
Cp,gas 1133.44 J/mol×K 1490.32 Joback Calculated Property
Cp,gas 1126.22 J/mol×K 1538.99 Joback Calculated Property
Cp,gas 1117.89 J/mol×K 1587.66 Joback Calculated Property

Similar Compounds

Sulfonyl-m,p'-dibenzoic acid, diphenacyl ester. Sulfonyl-o,m'-dibenzoic acid, diphenacyl ester. Sulfonyl-o,p'-diphenacyldibenzoate. Sulfonyl-o,o'-diphenacyldibenzoate. 2-(Methylthio)benzoic acid, 4-bromophenethyl ester. tert-Butyl(dimethyl)silyl 4-(2-aminophenyl)-2-pyrrol[tert-butyl(dimethyl)silyl]aminomorpho-4-oxobutanoate. Mirtazapine-M (nor-) AC. Nomifemsine M(HO), diacetylated, isomer # 2. Poligodial + m-Tyr (ethyl ester) adduct (R,S), acetylated, # 2. Mirtazapine-M (oxo-). MIRTAZAPINE. Poligodial + m-Tyr (ethyl ester) adduct (R,S), acetylated, # 1. Poligodial + m-Tyr (ethyl ester) adduct (R,S). Indapamide. 2-Methyl-1,2,3,4,9,13b-hexahydro-2,4a-diaza-tribenzo[a,c,E]cyclohepten-7-ol, acetate.

Find more compounds similar to Thio-o,o'-benzoic acid, diphenacyl ester.

Sources

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