- 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.
- Ip : 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.
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° | 68.07 | 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 | |
| Ip | [2089.00; 2089.00] |
|
|
| Ip | 2089.00 | NIST | |
| Ip | 2089.00 | NIST | |
| Tboil | 534.44 | K | Relay (1.0) Calculated Property |
| Tc | 744.25 | K | Relay (1.0) Calculated Property |
| Tfus | 249.88 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [175.86; 383.54] | 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 | 3.31250e+01 | |||
| Coefficient B | 5.98010e-01 | |||
| Coefficient C | -2.85800e-04 | |||
| Coefficient D | 3.82000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 242.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 270.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 296.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 318.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 338.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 356.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 371.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 383.53 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-(Methylthio)hexanenitrile.
Sources
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