- InChI
- InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3
- InChI Key
- ULSCBSNSXYDREI-UHFFFAOYSA-N
- Formula
- C7H13NS
- SMILES
- CSCCCCCC#N
- Molecular Weight1
- 143.25
- CAS
- 72931-29-4
- ω : Acentric Factor.
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5127 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -7.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.59 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.433 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 2775.92 | kPa | Joback Calculated Property |
| Inp | [1306.00; 1317.80] |
|
|
| Inp | 1306.00 | NIST | |
| Inp | 1317.80 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1317.80 | NIST | |
| I | [2089.00; 2089.00] |
|
|
| I | 2089.00 | NIST | |
| I | 2089.00 | NIST | |
| Tboil | 534.44 | K | Relay (1.0) Calculated Property |
| Tc | 730.38 | K | Relay (1.0) Calculated Property |
| Tfus | 252.19 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.61; 334.03] | J/mol×K | [530.42; 737.50] |
|
| Cp,gas | 275.61 | J/mol×K | 530.42 | Joback Calculated Property |
| Cp,gas | 286.64 | J/mol×K | 564.93 | Joback Calculated Property |
| Cp,gas | 297.13 | J/mol×K | 599.45 | Joback Calculated Property |
| Cp,gas | 307.11 | J/mol×K | 633.96 | Joback Calculated Property |
| Cp,gas | 316.58 | J/mol×K | 668.47 | Joback Calculated Property |
| Cp,gas | 325.55 | J/mol×K | 702.99 | Joback Calculated Property |
| Cp,gas | 334.03 | J/mol×K | 737.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-(Methylthio)hexanenitrile.
Sources
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