- InChI
- InChI=1S/C14H18O4S/c1-9(17-10(2)15)7-12-5-6-14(19-4)13(8-12)18-11(3)16/h5-6,8-9H,7H2,1-4H3
- InChI Key
- NLMKGRSEWHJTNY-UHFFFAOYSA-N
- Formula
- C14H18O4S
- SMILES
-
CSc1ccc(CC(C)OC(C)=O)cc1OC(C)=
O - Molecular Weight1
- 282.36
- 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 | 0.6984 | Relay (1.0) Calculated Property | |
| ΔfG° | -277.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -709.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.828 | Crippen Calculated Property | |
| McVol | 215.590 | ml/mol | McGowan Calculated Property |
| Pc | 2175.46 | kPa | Joback Calculated Property |
| Inp | 2240.00 | NIST | |
| Tboil | 596.37 | K | Relay (1.0) Calculated Property |
| Tc | 794.69 | K | Relay (1.0) Calculated Property |
| Tfus | 317.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.769 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [593.80; 659.47] | J/mol×K | [777.28; 1001.54] | 
|
| Cp,gas | 593.80 | J/mol×K | 777.28 | Joback Calculated Property |
| Cp,gas | 607.56 | J/mol×K | 814.66 | Joback Calculated Property |
| Cp,gas | 620.20 | J/mol×K | 852.03 | Joback Calculated Property |
| Cp,gas | 631.72 | J/mol×K | 889.41 | Joback Calculated Property |
| Cp,gas | 642.11 | J/mol×K | 926.79 | Joback Calculated Property |
| Cp,gas | 651.37 | J/mol×K | 964.17 | Joback Calculated Property |
| Cp,gas | 659.47 | J/mol×K | 1001.54 | Joback Calculated Property |
Similar Compounds
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Sources
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