- InChI
- InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
- InChI Key
- NUMYTLIHYKESKM-UHFFFAOYSA-N
- Formula
- C8H6N2O2S
- SMILES
- N#CSCc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 194.21
- CAS
- 13287-49-5
- Other Names
-
- p-Nitrobenzylthiocyanate
- Thiocyanic acid, (4-nitrophenyl)methyl ester
- Thiocyanic acid, (p-nitrobenzyl) ester
- Thiocyanic acid, 4-nitrobenzyl ester
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 321.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 212.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.23 | kJ/mol | Joback Calculated Property |
| log10WS | -3.67 | Crippen Calculated Property | |
| logPoct/wat | 2.309 | Crippen Calculated Property | |
| McVol | 134.970 | ml/mol | McGowan Calculated Property |
| Pc | 3602.88 | kPa | Joback Calculated Property |
| Tboil | 736.80 | K | Joback Calculated Property |
| Tc | 1011.26 | K | Joback Calculated Property |
| Tfus | 461.86 | K | Joback Calculated Property |
| Vc | 0.537 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [320.34; 360.89] | J/mol×K | [736.80; 1011.26] | 
|
| Cp,gas | 320.34 | J/mol×K | 736.80 | Joback Calculated Property |
| Cp,gas | 329.24 | J/mol×K | 782.54 | Joback Calculated Property |
| Cp,gas | 337.22 | J/mol×K | 828.29 | Joback Calculated Property |
| Cp,gas | 344.34 | J/mol×K | 874.03 | Joback Calculated Property |
| Cp,gas | 350.64 | J/mol×K | 919.77 | Joback Calculated Property |
| Cp,gas | 356.14 | J/mol×K | 965.52 | Joback Calculated Property |
| Cp,gas | 360.89 | J/mol×K | 1011.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzyl thiocyanate.
Sources
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