- InChI
- InChI=1S/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
- InChI Key
- FLQYOORLPNYQEV-UHFFFAOYSA-N
- Formula
- C7H6ClNS
- SMILES
- NC(=S)c1ccccc1Cl
- Molecular Weight1
- 171.65
- CAS
- 15717-17-6
- Other Names
-
- Benzenecarbothioamide, 2-chloro-
- Benzamide, o-chlorothio-
- 2-Chlorobenzenecarbothioamide
- 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 | 0.4668 | Relay (1.0) Calculated Property | |
| ΔfG° | 282.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 68.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | NIST |
| log10WS | -3.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.974 | Crippen Calculated Property | |
| McVol | 120.000 | ml/mol | McGowan Calculated Property |
| Pc | 4678.49 | kPa | Joback Calculated Property |
| Tboil | 553.63 | K | Relay (1.0) Calculated Property |
| Tc | 836.33 | K | Relay (1.0) Calculated Property |
| Tfus | 386.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.402 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.19; 298.04] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.12900e+01 | |||
| Coefficient B | 7.06490e-01 | |||
| Coefficient C | -5.96360e-04 | |||
| Coefficient D | 1.99200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 172.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 199.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 221.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 240.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 268.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 288.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 298.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chlorothiobenzamide.
Sources
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