- InChI
- InChI=1S/C36H36N2O6S2/c39-33(27-13-5-1-6-14-27)37-31(21-23-43-35(41)29-17-9-3-10-18-29)25-45-46-26-32(38-34(40)28-15-7-2-8-16-28)22-24-44-36(42)30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,37,39)(H,38,40)
- InChI Key
- KWXMVCPLUPAUTP-UHFFFAOYSA-N
- Formula
- C36H36N2O6S2
- SMILES
-
O=C(OCCC(CSSCC(CCOC(=O)c1ccccc
1)N=C(O)c1ccccc1)N=C(O)c1ccccc 1)c1ccccc1 - Molecular Weight1
- 656.81
- CAS
- 96772-45-1
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.4966 | Relay (1.0) Calculated Property | |
| ΔfG° | 55.79 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -641.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 228.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.609 | Crippen Calculated Property | |
| McVol | 493.740 | ml/mol | McGowan Calculated Property |
| Pc | 962.08 | kPa | Joback Calculated Property |
| Tboil | 904.70 | K | Relay (1.0) Calculated Property |
| Tc | 1294.93 | K | Relay (1.0) Calculated Property |
| Tfus | 439.14 | K | Relay (1.0) Calculated Property |
| Vc | 1.670 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-(3-butenyl)-1,2,3,4,5,6-hexahydro-, (1R)-.](data:image/png;base64,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)
Find more compounds similar to 4,4'-Dithiobis(3-benzoylamino-1-butanol benzoate).
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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