- InChI
- InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
- InChI Key
- FULZLIGZKMKICU-UHFFFAOYSA-N
- Formula
- C7H8N2S
- SMILES
- NC(=S)Nc1ccccc1
- Molecular Weight1
- 152.22
- CAS
- 103-85-5
- Other Names
-
- 1-Phenyl-2-Thiourea
- 1-Phenylthiourea
- Fenylthiomocovina
- N-Phenylthiourea
- NCI-C02017
- NSC 5779
- PTU
- Phenyl-2-thiourea
- Phenylthiocarbamide
- Phenylthiourea
- Rcra waste number P093
- Thiourea, N-phenyl-
- U 6324
- USAF EK-1569
- Urea, 1-phenyl-2-thio-
- «alpha»-Phenylthiourea
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 118.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.10 | eV | NIST |
| log10WS | [-1.77; -1.77] |
|
|
| log10WS | -1.77 | Aq. Solubility Prediction | |
| log10WS | -1.77 | Estimated Solubility | |
| logPoct/wat | 1.342 | Crippen Calculated Property | |
| McVol | 117.740 | ml/mol | McGowan Calculated Property |
| Pc | 5123.98 | kPa | Joback Calculated Property |
| Tboil | 548.18 | K | Relay (1.0) Calculated Property |
| Tc | 864.14 | K | Relay (1.0) Calculated Property |
| Tfus | 424.65 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.42; 329.70] | 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 | -3.96900e+01 | |||
| Coefficient B | 8.35390e-01 | |||
| Coefficient C | -6.91600e-04 | |||
| Coefficient D | 2.25600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 211.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 238.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 260.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 278.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 294.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 307.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 319.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 329.70 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiourea, phenyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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