- InChI
- InChI=1S/C13H12N2O2S/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)18(12,16)17/h1-4,6-7H,5,14-15H2
- InChI Key
- AVIIQKLBSWQNHI-UHFFFAOYSA-N
- Formula
- C13H12N2O2S
- SMILES
-
Nc1ccc2c(c1)Cc1ccc(N)cc1S2(=O)
=O - Molecular Weight1
- 260.31
- CAS
- 116496-60-7
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.7493 | Relay (1.0) Calculated Property | |
| ΔfG° | -3.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -112.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.588 | Crippen Calculated Property | |
| McVol | 183.700 | ml/mol | McGowan Calculated Property |
| Pc | 4565.38 | kPa | Joback Calculated Property |
| Tboil | 737.09 | K | Relay (1.0) Calculated Property |
| Tc | 1068.86 | K | Relay (1.0) Calculated Property |
| Tfus | 481.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.644 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [492.70; 552.78] | J/mol×K | [749.15; 998.82] | 
|
| Cp,gas | 492.70 | J/mol×K | 749.15 | Joback Calculated Property |
| Cp,gas | 504.89 | J/mol×K | 790.76 | Joback Calculated Property |
| Cp,gas | 516.07 | J/mol×K | 832.37 | Joback Calculated Property |
| Cp,gas | 526.34 | J/mol×K | 873.98 | Joback Calculated Property |
| Cp,gas | 535.81 | J/mol×K | 915.60 | Joback Calculated Property |
| Cp,gas | 544.59 | J/mol×K | 957.21 | Joback Calculated Property |
| Cp,gas | 552.78 | J/mol×K | 998.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Thioxanthene-3,7-diamine, 10,10-dioxide.
Sources
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