- InChI
- InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
- InChI Key
- LEMIDOZYVQXGLI-UHFFFAOYSA-N
- Formula
- C14H30S
- SMILES
- CCCCCCCSCCCCCCC
- Molecular Weight1
- 230.45
- CAS
- 629-65-2
- Other Names
-
- Heptyl sulfide
- Diheptyl sulfide
- n-Heptyl sulfide
- di-n-Heptyl sulfide
- diheptyl sulphide
- 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 | 0.6495 | Relay (1.0) Calculated Property | |
| ΔfG° | 100.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -302.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.660 | Crippen Calculated Property | |
| McVol | 224.470 | ml/mol | McGowan Calculated Property |
| Pc | 1543.92 | kPa | Joback Calculated Property |
| Inp | [1674.00; 1696.00] |
|
|
| Inp | 1674.00 | NIST | |
| Inp | 1696.00 | NIST | |
| Inp | 1682.00 | NIST | |
| Inp | 1674.00 | NIST | |
| Tboil | 559.22 | K | Relay (1.0) Calculated Property |
| Tc | 738.12 | K | Relay (1.0) Calculated Property |
| Tfus | 265.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.875 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [322.98; 768.19] | 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 | 9.76200e+00 | |||
| Coefficient B | 1.32823e+00 | |||
| Coefficient C | -6.97600e-04 | |||
| Coefficient D | 1.27800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 322.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 398.01 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 465.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 526.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 580.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 628.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 671.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 708.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 740.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 768.19 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptane, 1,1'-thiobis-.
Sources
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