- InChI
- InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
- InChI Key
- DAZNOIJJVKASGS-UHFFFAOYSA-N
- Formula
- C7H16S
- SMILES
- CCCCCC(C)S
- Molecular Weight1
- 132.27
- CAS
- 628-00-2
- Other Names
-
- 2-heptanethiol
- heptane-2-thiol
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 |
|---|---|---|---|
| ΔfG° | 35.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -154.61 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.52 | kJ/mol | Joback Calculated Property |
| log10WS | -2.94 | Crippen Calculated Property | |
| logPoct/wat | 2.885 | Crippen Calculated Property | |
| McVol | 125.840 | ml/mol | McGowan Calculated Property |
| Pc | 3025.61 | kPa | Joback Calculated Property |
| Inp | 983.00 | NIST | |
| I | [1160.00; 1197.00] |
|
|
| I | 1165.50 | NIST | |
| I | 1160.00 | NIST | |
| I | 1197.00 | NIST | |
| I | 1197.00 | NIST | |
| Tboil | 437.00 ± 3.00 | K | NIST |
| Tc | 613.54 | K | Joback Calculated Property |
| Tfus | 132.20 ± 0.30 | K | NIST |
| Vc | 0.475 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.65; 314.27] | J/mol×K | [421.98; 613.54] |
|
| Cp,gas | 243.65 | J/mol×K | 421.98 | Joback Calculated Property |
| Cp,gas | 256.79 | J/mol×K | 453.91 | Joback Calculated Property |
| Cp,gas | 269.35 | J/mol×K | 485.83 | Joback Calculated Property |
| Cp,gas | 281.37 | J/mol×K | 517.76 | Joback Calculated Property |
| Cp,gas | 292.85 | J/mol×K | 549.69 | Joback Calculated Property |
| Cp,gas | 303.81 | J/mol×K | 581.61 | Joback Calculated Property |
| Cp,gas | 314.27 | J/mol×K | 613.54 | Joback Calculated Property |
| ΔvapH | [44.10; 47.20] | kJ/mol | [390.00; 407.00] |
|
| ΔvapH | 44.10 | kJ/mol | 390.00 | NIST |
| ΔvapH | 44.20 | kJ/mol | 392.00 | NIST |
| ΔvapH | 47.20 | kJ/mol | 407.00 | NIST |
Similar Compounds
Find more compounds similar to 2-Heptylthiol.
Sources
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