- InChI
- InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
- InChI Key
- KVMWYGAYARXPOL-QDEBKDIKSA-N
- Formula
- C13H16O2
- SMILES
- CC=C(C)C(=O)OCCc1ccccc1
- Molecular Weight1
- 204.26
- CAS
- 55719-85-2
- Other Names
-
- Phenylethyl tiglate
- 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-
- trans-2-Butenoic acid, 2-methyl-, phenethyl ester
- Phenethyl tiglate
- Phenylethyl «alpha»-methylbutenoate, (E)-
- «beta»-Phenylethyl tiglate
- 2-Phenylethyl (2E)-2-methyl-2-butenoate
- trans-2-Methyl-2-butenoic acid, phenethyl ester
- 2-Phenylethyl (E)-2-methyl-2-butenoate
- Phenylethyl (E)-2-methyl-2-butenoate
- 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-
- 2-Phenylethanol tiglate
- phenethyl 2-methylcrotonate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 8.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -212.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.00 | kJ/mol | Joback Calculated Property |
| log10WS | -3.08 | Crippen Calculated Property | |
| logPoct/wat | 2.738 | Crippen Calculated Property | |
| McVol | 173.410 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Inp | [1554.00; 1600.00] |
|
|
| Inp | 1600.00 | NIST | |
| Inp | 1598.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1584.00 | NIST | |
| Inp | 1590.00 | NIST | |
| Inp | 1584.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1554.00 | NIST | |
| Inp | 1587.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1591.00 | NIST | |
| Inp | 1588.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1585.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1562.00 | NIST | |
| Inp | 1585.00 | NIST | |
| Inp | 1589.00 | NIST | |
| I | [2188.00; 2227.00] |
|
|
| I | 2226.00 | NIST | |
| I | 2208.00 | NIST | |
| I | 2227.00 | NIST | |
| I | 2190.00 | NIST | |
| I | 2188.00 | NIST | |
| I | 2210.00 | NIST | |
| I | 2227.00 | NIST | |
| I | 2214.00 | NIST | |
| I | 2214.00 | NIST | |
| I | 2190.00 | NIST | |
| Tboil | 603.85 | K | Joback Calculated Property |
| Tc | 818.90 | K | Joback Calculated Property |
| Tfus | 315.81 | K | Joback Calculated Property |
| Vc | 0.660 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [422.85; 502.43] | J/mol×K | [603.85; 818.90] |
|
| Cp,gas | 422.85 | J/mol×K | 603.85 | Joback Calculated Property |
| Cp,gas | 438.37 | J/mol×K | 639.69 | Joback Calculated Property |
| Cp,gas | 452.94 | J/mol×K | 675.53 | Joback Calculated Property |
| Cp,gas | 466.59 | J/mol×K | 711.37 | Joback Calculated Property |
| Cp,gas | 479.36 | J/mol×K | 747.21 | Joback Calculated Property |
| Cp,gas | 491.29 | J/mol×K | 783.06 | Joback Calculated Property |
| Cp,gas | 502.43 | J/mol×K | 818.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Phenylethyl tiglate.
Sources
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