- InChI
- InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
- InChI Key
- ZYHMJXZULPZUED-UHFFFAOYSA-N
- Formula
- C19H26O4S
- SMILES
-
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)
(C)C)cc1 - Molecular Weight1
- 350.47
- CAS
- 2312-35-8
- Other Names
-
- Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propynyl ester
- Sulfurous acid, 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl ester
- Comite
- Cyclosulfyne
- D 014
- Naugatuck D 014
- Omite
- Omite 57E
- Omite 85E
- Propargil
- 2-(p-tert-Butylphenoxy)cyclohexyl 2'-propynyl sulfite
- 2-(p-tert-Butylphenoxy)cyclohexyl propargyl sulfite
- 2-(p-tert-Butylphenoxy)cyclohexyl 2-propynyl sulfite
- 2-(Para-tert-butylphenoxy)cyclohexyl-2'-propynyl sulfite
- BPPS
- Propargite, isomer 2
- Propargite, isomer 1
- 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.
- I : 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 | 0.6324 | Relay (... Calculated Property | |
| ΔfG° | -78.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.67 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 38.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.83 | kJ/mol | Relay (... Calculated Property |
| IE | 8.26 | eV | Relay (... Calculated Property |
| log10WS | -5.20 | Relay (... Calculated Property | |
| logPoct/wat | 3.919 | Crippen Calculated Property | |
| McVol | 275.180 | ml/mol | McGowan Calculated Property |
| Pc | 1807.70 | kPa | Joback Calculated Property |
| Inp | [2398.00; 2403.00] |
|
|
| Inp | 2402.00 | NIST | |
| Inp | 2398.00 | NIST | |
| Inp | 2403.00 | NIST | |
| I | 3342.00 | NIST | |
| Tboil | 682.21 | K | Relay (... Calculated Property |
| Tc | 923.70 | K | Relay (... Calculated Property |
| Tfus | 334.87 | K | Relay (... Calculated Property |
| Vc | 0.976 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [832.36; 923.87] | J/mol×K | [793.09; 1025.00] |
|
| Cp,gas | 832.36 | J/mol×K | 793.09 | Joback Calculated Property |
| Cp,gas | 851.92 | J/mol×K | 831.74 | Joback Calculated Property |
| Cp,gas | 869.71 | J/mol×K | 870.39 | Joback Calculated Property |
| Cp,gas | 885.78 | J/mol×K | 909.04 | Joback Calculated Property |
| Cp,gas | 900.15 | J/mol×K | 947.69 | Joback Calculated Property |
| Cp,gas | 912.83 | J/mol×K | 986.34 | Joback Calculated Property |
| Cp,gas | 923.87 | J/mol×K | 1025.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propargite.
Sources
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