- InChI
- InChI=1S/C22H26O4S/c1-3-4-5-6-11-16-25-21(23)17-12-7-8-13-18(17)22(24)26-19-14-9-10-15-20(19)27-2/h7-10,12-15H,3-6,11,16H2,1-2H3
- InChI Key
- RZKBBCUMYCJRHB-UHFFFAOYSA-N
- Formula
- C22H26O4S
- SMILES
-
CCCCCCCOC(=O)c1ccccc1C(=O)Oc1c
cccc1SC - Molecular Weight1
- 386.50
- 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 | 0.9888 | Relay (1.0) Calculated Property | |
| ΔfG° | -94.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -601.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.755 | Crippen Calculated Property | |
| McVol | 304.550 | ml/mol | McGowan Calculated Property |
| Pc | 1491.89 | kPa | Joback Calculated Property |
| Inp | [1466.00; 1466.00] |
|
|
| Inp | 1466.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Tboil | 687.67 | K | Relay (1.0) Calculated Property |
| Tc | 935.61 | K | Relay (1.0) Calculated Property |
| Tfus | 308.44 | K | Relay (1.0) Calculated Property |
| Vc | 1.097 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [948.79; 998.69] | J/mol×K | [987.44; 1222.87] |
|
| Cp,gas | 948.79 | J/mol×K | 987.44 | Joback Calculated Property |
| Cp,gas | 960.87 | J/mol×K | 1026.68 | Joback Calculated Property |
| Cp,gas | 971.40 | J/mol×K | 1065.92 | Joback Calculated Property |
| Cp,gas | 980.42 | J/mol×K | 1105.16 | Joback Calculated Property |
| Cp,gas | 987.94 | J/mol×K | 1144.40 | Joback Calculated Property |
| Cp,gas | 994.03 | J/mol×K | 1183.64 | Joback Calculated Property |
| Cp,gas | 998.69 | J/mol×K | 1222.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, heptyl 2-(methylthio)phenyl ester.
Sources
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