- InChI
- InChI=1S/C12H17NOS/c1-2-10-14-12(15)13-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,15)
- InChI Key
- SROGOSNHDATCGM-UHFFFAOYSA-N
- Formula
- C12H17NOS
- SMILES
- CCCOC(=S)NCCc1ccccc1
- Molecular Weight1
- 223.33
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.5890 | Relay (1.0) Calculated Property | |
| ΔfG° | 264.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -140.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.530 | Crippen Calculated Property | |
| McVol | 184.080 | ml/mol | McGowan Calculated Property |
| Pc | 2627.15 | kPa | Joback Calculated Property |
| Inp | [1875.00; 1875.00] |
|
|
| Inp | 1875.00 | NIST | |
| Inp | 1875.00 | NIST | |
| I | 2929.00 | NIST | |
| Tboil | 583.59 | K | Relay (1.0) Calculated Property |
| Tc | 804.90 | K | Relay (1.0) Calculated Property |
| Tfus | 285.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.649 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [242.52; 570.18] | 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 | -2.52260e+01 | |||
| Coefficient B | 1.18531e+00 | |||
| Coefficient C | -8.09200e-04 | |||
| Coefficient D | 2.19300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 242.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 302.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 355.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 400.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 440.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 474.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 503.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 528.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 550.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 570.18 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to N-Phenethyl O-propyl thiocarbamate.
Sources
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