- InChI
- InChI=1S/C27H36O4S/c1-3-4-5-6-7-8-9-10-11-14-21-30-26(28)24-15-12-13-16-25(24)27(29)31-22-17-19-23(32-2)20-18-22/h12-13,15-20H,3-11,14,21H2,1-2H3
- InChI Key
- VILBCMSDDKNXON-UHFFFAOYSA-N
- Formula
- C27H36O4S
- SMILES
-
CCCCCCCCCCCCOC(=O)c1ccccc1C(=O
)Oc1ccc(SC)cc1 - Molecular Weight1
- 456.64
- 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 | 1.1998 | Relay (1.0) Calculated Property | |
| ΔfG° | -52.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -711.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 62.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.705 | Crippen Calculated Property | |
| McVol | 375.000 | ml/mol | McGowan Calculated Property |
| Pc | 1061.71 | kPa | Joback Calculated Property |
| Inp | [1487.00; 1487.00] |
|
|
| Inp | 1487.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Tboil | 733.42 | K | Relay (1.0) Calculated Property |
| Tc | 968.48 | K | Relay (1.0) Calculated Property |
| Tfus | 320.71 | K | Relay (1.0) Calculated Property |
| Vc | 1.367 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1247.91; 1291.84] | J/mol×K | [1101.84; 1348.97] |
|
| Cp,gas | 1247.91 | J/mol×K | 1101.84 | Joback Calculated Property |
| Cp,gas | 1259.58 | J/mol×K | 1143.03 | Joback Calculated Property |
| Cp,gas | 1269.43 | J/mol×K | 1184.22 | Joback Calculated Property |
| Cp,gas | 1277.51 | J/mol×K | 1225.40 | Joback Calculated Property |
| Cp,gas | 1283.90 | J/mol×K | 1266.59 | Joback Calculated Property |
| Cp,gas | 1288.66 | J/mol×K | 1307.78 | Joback Calculated Property |
| Cp,gas | 1291.84 | J/mol×K | 1348.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, dodecyl 4-methylthiophenyl ester.
Sources
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