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
ω 1.0251 Relay (1.0) Calculated Property
ΔfG° -60.46 kJ/mol Joback Calculated Property
ΔfH°gas -515.53 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 61.74 kJ/mol Joback Calculated Property
ΔvapH° 159.26 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 1515.21 kPa Joback Calculated Property
Tboil 828.78 K Relay (1.0) Calculated Property
Tc 1176.85 K Relay (1.0) Calculated Property
Tfus 426.85 K Relay (1.0) Calculated Property
Vc 1.312 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1134.17; 1157.94] J/mol×K [1331.58; 1630.61] Show Hide
Cp,gas 1157.94 J/mol×K 1331.58 Joback Calculated Property
Cp,gas 1157.53 J/mol×K 1381.42 Joback Calculated Property
Cp,gas 1155.48 J/mol×K 1431.26 Joback Calculated Property
Cp,gas 1151.95 J/mol×K 1481.09 Joback Calculated Property
Cp,gas 1147.11 J/mol×K 1530.93 Joback Calculated Property
Cp,gas 1141.13 J/mol×K 1580.77 Joback Calculated Property
Cp,gas 1134.17 J/mol×K 1630.61 Joback Calculated Property

Similar Compounds

Sulfonyl-m,p'-dibenzoic acid, diphenacyl ester. Sulfonyl-o,p'-diphenacyldibenzoate. Sulfonyl-o,m'-dibenzoic acid, diphenacyl ester. 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). Mirtazapine-M (oxo-). Mirtazapine. Poligodial + m-Tyr (ethyl ester) adduct (R,S), acetylated, # 2. Poligodial + m-Tyr (ethyl ester) adduct (R,S), acetylated, # 1. 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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