- InChI
- InChI=1S/C13H28S2/c1-5-7-8-9-10-11-13(15-4)12(6-2)14-3/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1
- InChI Key
- YRIYGKXBXUSKCI-OLZOCXBDSA-N
- Formula
- C13H28S2
- SMILES
- CCCCCCCC(SC)C(CC)SC
- Molecular Weight1
- 248.49
- 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).
- Inp : Non-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 | 0.5410 | Relay (1.0) Calculated Property | |
| ΔfG° | 119.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -251.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.220 | Crippen Calculated Property | |
| McVol | 226.730 | ml/mol | McGowan Calculated Property |
| Pc | 1713.19 | kPa | Joback Calculated Property |
| Inp | [1745.00; 1745.00] |
|
|
| Inp | 1745.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Tboil | 561.45 | K | Relay (1.0) Calculated Property |
| Tc | 747.14 | K | Relay (1.0) Calculated Property |
| Tfus | 240.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.796 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [321.64; 744.27] | 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 | 2.69070e+01 | |||
| Coefficient B | 1.23946e+00 | |||
| Coefficient C | -6.09400e-04 | |||
| Coefficient D | 8.73000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 321.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 392.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 457.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 515.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 567.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 613.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 654.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 689.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 719.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 744.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Undecane, 3,4-bis-(methylthio), erythro.
Sources
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