- InChI
- InChI=1S/C15H22O2/c1-2-3-4-5-9-12-17-15(16)13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
- InChI Key
- MFCMCQJYPOAXCB-UHFFFAOYSA-N
- Formula
- C15H22O2
- SMILES
- CCCCCCCOC(=O)Cc1ccccc1
- Molecular Weight1
- 234.34
- Other Names
-
- Heptyl phenylacetate
- Phenylacetic acid heptyl ester
- NSC 406420
- 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 | 0.7076 | Relay (1.0) Calculated Property | |
| ΔfG° | -46.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -422.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.743 | Crippen Calculated Property | |
| McVol | 205.890 | ml/mol | McGowan Calculated Property |
| Pc | 1921.98 | kPa | Joback Calculated Property |
| Inp | [1707.67; 1733.01] |
|
|
| Inp | 1707.67 | NIST | |
| Inp | 1733.01 | NIST | |
| Inp | 1717.00 | NIST | |
| Inp | 1717.00 | NIST | |
| I | [2265.00; 2266.00] |
|
|
| I | 2266.00 | NIST | |
| I | 2265.00 | NIST | |
| I | 2266.00 | NIST | |
| Tboil | 575.92 | K | Relay (1.0) Calculated Property |
| Tc | 775.54 | K | Relay (1.0) Calculated Property |
| Tfus | 259.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.771 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [546.39; 633.62] | J/mol×K | [645.57; 843.08] |
|
| Cp,gas | 546.39 | J/mol×K | 645.57 | Joback Calculated Property |
| Cp,gas | 563.17 | J/mol×K | 678.49 | Joback Calculated Property |
| Cp,gas | 579.02 | J/mol×K | 711.41 | Joback Calculated Property |
| Cp,gas | 593.96 | J/mol×K | 744.32 | Joback Calculated Property |
| Cp,gas | 608.02 | J/mol×K | 777.24 | Joback Calculated Property |
| Cp,gas | 621.23 | J/mol×K | 810.16 | Joback Calculated Property |
| Cp,gas | 633.62 | J/mol×K | 843.08 | Joback Calculated Property |
| η | [0.0001364; 0.0019370] | Pa×s | [357.39; 645.57] |
|
| η | 0.0019370 | Pa×s | 357.39 | Joback Calculated Property |
| η | 0.0009578 | Pa×s | 405.42 | Joback Calculated Property |
| η | 0.0005498 | Pa×s | 453.45 | Joback Calculated Property |
| η | 0.0003510 | Pa×s | 501.48 | Joback Calculated Property |
| η | 0.0002424 | Pa×s | 549.51 | Joback Calculated Property |
| η | 0.0001776 | Pa×s | 597.54 | Joback Calculated Property |
| η | 0.0001364 | Pa×s | 645.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetic acid, heptyl ester.
Sources
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