- InChI
- InChI=1S/C27H56S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-3)26-28-2/h27H,4-26H2,1-3H3
- InChI Key
- HZAHQJWPGNXPCN-UHFFFAOYSA-N
- Formula
- C27H56S2
- SMILES
-
CCCCCCCCCCCCCCCCCCCCCCCC(CSC)S
C - Molecular Weight1
- 444.88
- 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 | 1.0824 | Relay (1.0) Calculated Property | |
| ΔfG° | 240.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -544.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 70.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 148.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -9.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 10.683 | Crippen Calculated Property | |
| McVol | 423.990 | ml/mol | McGowan Calculated Property |
| Pc | 704.33 | kPa | Joback Calculated Property |
| Inp | [3324.00; 3324.00] |
|
|
| Inp | 3324.00 | NIST | |
| Inp | 3324.00 | NIST | |
| Tboil | 670.06 | K | Relay (1.0) Calculated Property |
| Tc | 861.37 | K | Relay (1.0) Calculated Property |
| Tfus | 316.27 | K | Relay (1.0) Calculated Property |
| Vc | 1.599 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [618.94; 1466.00] | 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 | 1.58630e+01 | |||
| Coefficient B | 2.56354e+00 | |||
| Coefficient C | -1.36780e-03 | |||
| Coefficient D | 2.54400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 618.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 762.86 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 892.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1008.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1111.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1203.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1283.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1353.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1414.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1466.00 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentacosane, 1,2-bis(methylthio).
Sources
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