- InChI
- InChI=1S/C13H18O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
- InChI Key
- IWBHCESPSIQPME-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCCC(=O)OCCCc1ccccc1
- Molecular Weight1
- 206.28
- CAS
- 7402-29-1
- Other Names
-
- Butyric acid, 3-phenylpropyl ester
- Phenylpropyl butyrate
- Phenylpropyl n-butyrate
- 3-Phenylpropyl butyrate
- 3-Phenylpropyl butanoate
- 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 | 0.6267 | Relay (1.0) Calculated Property | |
| ΔfG° | -62.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.962 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2291.52 | kPa | Joback Calculated Property |
| Inp | [1529.00; 1536.00] |
|
|
| Inp | 1529.00 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Inp | 1535.00 | NIST | |
| I | [2083.00; 2083.00] |
|
|
| I | 2083.00 | NIST | |
| I | 2083.00 | NIST | |
| I | 2083.00 | NIST | |
| Tboil | 546.61 | K | Relay (1.0) Calculated Property |
| Tc | 745.89 | K | Relay (1.0) Calculated Property |
| Tfus | 237.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [443.32; 525.42] | J/mol×K | [599.81; 802.73] |
|
| Cp,gas | 443.32 | J/mol×K | 599.81 | Joback Calculated Property |
| Cp,gas | 459.12 | J/mol×K | 633.63 | Joback Calculated Property |
| Cp,gas | 474.04 | J/mol×K | 667.45 | Joback Calculated Property |
| Cp,gas | 488.11 | J/mol×K | 701.27 | Joback Calculated Property |
| Cp,gas | 501.35 | J/mol×K | 735.09 | Joback Calculated Property |
| Cp,gas | 513.77 | J/mol×K | 768.91 | Joback Calculated Property |
| Cp,gas | 525.42 | J/mol×K | 802.73 | Joback Calculated Property |
| η | [0.0001678; 0.0021584] | Pa×s | [334.85; 599.81] |
|
| η | 0.0021584 | Pa×s | 334.85 | Joback Calculated Property |
| η | 0.0011004 | Pa×s | 379.01 | Joback Calculated Property |
| η | 0.0006457 | Pa×s | 423.17 | Joback Calculated Property |
| η | 0.0004190 | Pa×s | 467.33 | Joback Calculated Property |
| η | 0.0002930 | Pa×s | 511.49 | Joback Calculated Property |
| η | 0.0002169 | Pa×s | 555.65 | Joback Calculated Property |
| η | 0.0001678 | Pa×s | 599.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-phenylpropyl ester.
Sources
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