- InChI
- InChI=1S/C14H13NS/c1-9-3-5-11-13(7-9)16-14-8-10(2)4-6-12(14)15-11/h3-8,15H,1-2H3
- InChI Key
- SGMYETCUJUEWJU-UHFFFAOYSA-N
- Formula
- C14H13NS
- SMILES
- Cc1ccc2c(c1)Sc1cc(C)ccc1N2
- Molecular Weight1
- 227.32
- CAS
- 20751-71-7
- 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 | 0.5262 | Relay (1.0) Calculated Property | |
| ΔfG° | 461.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 195.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 6.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.512 | Crippen Calculated Property | |
| McVol | 176.070 | ml/mol | McGowan Calculated Property |
| Pc | 3076.16 | kPa | Joback Calculated Property |
| Tboil | 656.09 | K | Relay (1.0) Calculated Property |
| Tc | 931.93 | K | Relay (1.0) Calculated Property |
| Tfus | 491.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.633 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.68; 512.62] | J/mol×K | [696.52; 961.85] | 
|
| Cp,gas | 438.68 | J/mol×K | 696.52 | Joback Calculated Property |
| Cp,gas | 453.31 | J/mol×K | 740.74 | Joback Calculated Property |
| Cp,gas | 466.85 | J/mol×K | 784.96 | Joback Calculated Property |
| Cp,gas | 479.43 | J/mol×K | 829.18 | Joback Calculated Property |
| Cp,gas | 491.17 | J/mol×K | 873.41 | Joback Calculated Property |
| Cp,gas | 502.19 | J/mol×K | 917.63 | Joback Calculated Property |
| Cp,gas | 512.62 | J/mol×K | 961.85 | Joback Calculated Property |
Similar Compounds
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Sources
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