- InChI
- InChI=1S/C17H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16-19/h19H,2-16H2,1H3
- InChI Key
- MNNWFOGLHGABKN-UHFFFAOYSA-N
- Formula
- C17H34OS
- SMILES
- CCCCCCCCCCCCCCCC(=O)CS
- Molecular Weight1
- 286.52
- CAS
- 76078-79-0
- 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).
- Ip : 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 | 0.8778 | Relay (1.0) Calculated Property | |
| ΔfG° | -7.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -501.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.967 | Crippen Calculated Property | |
| McVol | 268.310 | ml/mol | McGowan Calculated Property |
| Pc | 1348.67 | kPa | Joback Calculated Property |
| Ip | [2397.00; 2397.00] |
|
|
| Ip | 2397.00 | NIST | |
| Ip | 2397.00 | NIST | |
| Tboil | 606.14 | K | Relay (1.0) Calculated Property |
| Tc | 801.95 | K | Relay (1.0) Calculated Property |
| Tfus | 343.04 | K | Relay (1.0) Calculated Property |
| Vc | 1.012 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [387.82; 910.76] | 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 | 9.68500e+00 | |||
| Coefficient B | 1.61812e+00 | |||
| Coefficient C | -9.04700e-04 | |||
| Coefficient D | 1.87660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 387.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 477.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 557.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 628.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 692.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 748.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 797.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 841.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 878.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 910.76 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Mercapto-2-heptadecanone.
Sources
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