- InChI
- InChI=1S/C12H12O2/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
- InChI Key
- ISZQQMZRWTVINR-UHFFFAOYSA-N
- Formula
- C12H12O2
- SMILES
- C#CC(C)OC(=O)c1ccc(C)cc1
- Molecular Weight1
- 188.22
- Other Names
-
- p-toluylic acid, but-3-yn-2-yl ester
- 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 | 0.4699 | Relay (1.0) Calculated Property | |
| ΔfG° | 139.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -112.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.174 | Crippen Calculated Property | |
| McVol | 155.020 | ml/mol | McGowan Calculated Property |
| Pc | 2915.53 | kPa | Joback Calculated Property |
| Inp | 1422.30 | NIST | |
| Tboil | 519.22 | K | Relay (1.0) Calculated Property |
| Tc | 725.59 | K | Relay (1.0) Calculated Property |
| Tfus | 304.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.546 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [354.57; 425.91] | J/mol×K | [571.59; 797.96] | 
|
| Cp,gas | 354.57 | J/mol×K | 571.59 | Joback Calculated Property |
| Cp,gas | 368.54 | J/mol×K | 609.32 | Joback Calculated Property |
| Cp,gas | 381.64 | J/mol×K | 647.05 | Joback Calculated Property |
| Cp,gas | 393.90 | J/mol×K | 684.77 | Joback Calculated Property |
| Cp,gas | 405.34 | J/mol×K | 722.50 | Joback Calculated Property |
| Cp,gas | 416.00 | J/mol×K | 760.23 | Joback Calculated Property |
| Cp,gas | 425.91 | J/mol×K | 797.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluic acid, but-3-yn-2-yl ester.
Sources
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