- InChI
- InChI=1S/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
- InChI Key
- UEDDAJQIHUEZCJ-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CCCCCCC(=O)OCc1ccccc1
- Molecular Weight1
- 220.31
- CAS
- 5454-21-7
- Other Names
-
- Benzyl heptanoate
- Benzyl n-heptanoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.6692 | Relay (1.0) Calculated Property | |
| ΔfG° | -130.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.700 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2018.13 | kPa | Joback Calculated Property |
| Inp | [1606.00; 1620.00] |
|
|
| Inp | 1606.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Inp | 1606.00 | NIST | |
| Inp | 1620.00 | NIST | |
| I | [2158.00; 2158.00] |
|
|
| I | 2158.00 | NIST | |
| I | 2158.00 | NIST | |
| Tboil | 549.92 | K | Relay (1.0) Calculated Property |
| Tc | 759.39 | K | Relay (1.0) Calculated Property |
| Tfus | 244.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.719 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [488.21; 574.49] | J/mol×K | [604.82; 802.68] |
|
| Cp,gas | 488.21 | J/mol×K | 604.82 | Joback Calculated Property |
| Cp,gas | 504.88 | J/mol×K | 637.80 | Joback Calculated Property |
| Cp,gas | 520.60 | J/mol×K | 670.77 | Joback Calculated Property |
| Cp,gas | 535.39 | J/mol×K | 703.75 | Joback Calculated Property |
| Cp,gas | 549.29 | J/mol×K | 736.72 | Joback Calculated Property |
| Cp,gas | 562.31 | J/mol×K | 769.70 | Joback Calculated Property |
| Cp,gas | 574.49 | J/mol×K | 802.68 | Joback Calculated Property |
| η | [0.0001376; 0.0030372] | Pa×s | [316.29; 604.82] |
|
| η | 0.0030372 | Pa×s | 316.29 | Joback Calculated Property |
| η | 0.0012902 | Pa×s | 364.38 | Joback Calculated Property |
| η | 0.0006692 | Pa×s | 412.47 | Joback Calculated Property |
| η | 0.0003981 | Pa×s | 460.55 | Joback Calculated Property |
| η | 0.0002612 | Pa×s | 508.64 | Joback Calculated Property |
| η | 0.0001844 | Pa×s | 556.73 | Joback Calculated Property |
| η | 0.0001376 | Pa×s | 604.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptanoic acid, phenylmethyl ester.
Sources
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