- InChI
- InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
- InChI Key
- ZNSSPLQZSUWFJT-UHFFFAOYSA-N
- Formula
- C12H16O3
- SMILES
- CCCCCOC(=O)c1ccc(O)cc1
- Molecular Weight1
- 208.25
- CAS
- 6521-29-5
- Other Names
-
- Amyl 4-hydroxybenzoate
- Benzoic acid, p-hydroxy-, pentyl ester
- NSC 309817
- Pentyl 4-hydroxybenzoate
- Pentyl p-hydroxybenzoate
- n-Amyl 4-hydroxybenzoate
- p-Hydroxybenzoic acid pentyl ester
- p-Oxybenzoesaurepentylester
- 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).
- 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 | 0.7761 | Relay (1.0) Calculated Property | |
| ΔfG° | -225.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -533.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Aq. Solubility Prediction | |
| logPoct/wat | 2.739 | Crippen Calculated Property | |
| McVol | 169.490 | ml/mol | McGowan Calculated Property |
| Pc | 2940.89 | kPa | Joback Calculated Property |
| Tboil | 584.40 | K | Relay (1.0) Calculated Property |
| Tc | 785.12 | K | Relay (1.0) Calculated Property |
| Tfus | 349.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.08; 518.02] | J/mol×K | [657.55; 873.24] | 
|
| Cp,gas | 448.08 | J/mol×K | 657.55 | Joback Calculated Property |
| Cp,gas | 461.57 | J/mol×K | 693.50 | Joback Calculated Property |
| Cp,gas | 474.24 | J/mol×K | 729.45 | Joback Calculated Property |
| Cp,gas | 486.16 | J/mol×K | 765.40 | Joback Calculated Property |
| Cp,gas | 497.38 | J/mol×K | 801.34 | Joback Calculated Property |
| Cp,gas | 507.98 | J/mol×K | 837.29 | Joback Calculated Property |
| Cp,gas | 518.02 | J/mol×K | 873.24 | Joback Calculated Property |
| η | [0.0000206; 0.0006064] | Pa×s | [435.30; 657.55] |
|
| η | 0.0006064 | Pa×s | 435.30 | Joback Calculated Property |
| η | 0.0002767 | Pa×s | 472.34 | Joback Calculated Property |
| η | 0.0001415 | Pa×s | 509.38 | Joback Calculated Property |
| η | 0.0000793 | Pa×s | 546.42 | Joback Calculated Property |
| η | 0.0000478 | Pa×s | 583.47 | Joback Calculated Property |
| η | 0.0000306 | Pa×s | 620.51 | Joback Calculated Property |
| η | 0.0000206 | Pa×s | 657.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-hydroxy-, pentyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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