- InChI
- InChI=1S/C7H16OS/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3
- InChI Key
- KXCJHOUHCZNWTF-UHFFFAOYSA-N
- Formula
- C7H16OS
- SMILES
- CCCCC(S)CCO
- Molecular Weight1
- 148.27
- 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).
- 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° | -101.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -306.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.20 | kJ/mol | Joback Calculated Property |
| log10WS | -2.20 | Crippen Calculated Property | |
| logPoct/wat | 1.857 | Crippen Calculated Property | |
| McVol | 131.710 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Inp | [1198.00; 1286.00] |
|
|
| Inp | 1286.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1198.00 | NIST | |
| I | [1956.00; 1962.00] |
|
|
| I | 1956.00 | NIST | |
| I | 1962.00 | NIST | |
| I | 1956.00 | NIST | |
| I | 1962.00 | NIST | |
| Tboil | 514.16 | K | Joback Calculated Property |
| Tc | 696.47 | K | Joback Calculated Property |
| Tfus | 250.93 | K | Joback Calculated Property |
| Vc | 0.494 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [296.10; 356.70] | J/mol×K | [514.16; 696.47] |
|
| Cp,gas | 296.10 | J/mol×K | 514.16 | Joback Calculated Property |
| Cp,gas | 307.40 | J/mol×K | 544.54 | Joback Calculated Property |
| Cp,gas | 318.20 | J/mol×K | 574.93 | Joback Calculated Property |
| Cp,gas | 328.52 | J/mol×K | 605.31 | Joback Calculated Property |
| Cp,gas | 338.36 | J/mol×K | 635.70 | Joback Calculated Property |
| Cp,gas | 347.75 | J/mol×K | 666.08 | Joback Calculated Property |
| Cp,gas | 356.70 | J/mol×K | 696.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercaptoheptanol.
Sources
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