- InChI
- InChI=1S/C12H16O3/c1-3-9(2)8-15-12(14)10-5-4-6-11(13)7-10/h4-7,9,13H,3,8H2,1-2H3
- InChI Key
- SXMWLCNWSBJUPJ-UHFFFAOYSA-N
- Formula
- C12H16O3
- SMILES
- CCC(C)COC(=O)c1cccc(O)c1
- Molecular Weight1
- 208.25
- 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.
- 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 | 0.7196 | Relay (1.0) Calculated Property | |
| ΔfG° | -228.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -550.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.595 | Crippen Calculated Property | |
| McVol | 169.490 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Inp | [1783.00; 1783.00] |
|
|
| Inp | 1783.00 | NIST | |
| Inp | 1783.00 | NIST | |
| Tboil | 582.89 | K | Relay (1.0) Calculated Property |
| Tc | 781.89 | K | Relay (1.0) Calculated Property |
| Tfus | 316.58 | K | Relay (1.0) Calculated Property |
| Vc | 0.594 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.59; 519.75] | J/mol×K | [657.11; 877.01] |
|
| Cp,gas | 448.59 | J/mol×K | 657.11 | Joback Calculated Property |
| Cp,gas | 462.38 | J/mol×K | 693.76 | Joback Calculated Property |
| Cp,gas | 475.31 | J/mol×K | 730.41 | Joback Calculated Property |
| Cp,gas | 487.44 | J/mol×K | 767.06 | Joback Calculated Property |
| Cp,gas | 498.85 | J/mol×K | 803.71 | Joback Calculated Property |
| Cp,gas | 509.60 | J/mol×K | 840.36 | Joback Calculated Property |
| Cp,gas | 519.75 | J/mol×K | 877.01 | Joback Calculated Property |
| η | [0.0000192; 0.0008293] | Pa×s | [420.30; 657.11] |
|
| η | 0.0008293 | Pa×s | 420.30 | Joback Calculated Property |
| η | 0.0003381 | Pa×s | 459.77 | Joback Calculated Property |
| η | 0.0001589 | Pa×s | 499.24 | Joback Calculated Property |
| η | 0.0000834 | Pa×s | 538.71 | Joback Calculated Property |
| η | 0.0000478 | Pa×s | 578.17 | Joback Calculated Property |
| η | 0.0000294 | Pa×s | 617.64 | Joback Calculated Property |
| η | 0.0000192 | Pa×s | 657.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-hydroxy-, 2-methylbutyl ester.
Sources
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