- InChI
- InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)
- InChI Key
- DLYVSJDCQZVKMD-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- CC(C)c1cccc(C(=O)O)c1
- Molecular Weight1
- 164.20
- CAS
- 5651-47-8
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 0.6833 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5170.10 ± 1.30 | kJ/mol | NIST |
| ΔfG° | -210.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -375.50 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -479.60 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 21.93 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [104.10; 104.10] | kJ/mol |
|
| ΔsubH° | 104.10 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 104.10 | kJ/mol | NIST |
| ΔsubH° | 104.10 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 90.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.508 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Tboil | 543.24 | K | Relay (1.0) Calculated Property |
| Tc | 776.43 | K | Relay (1.0) Calculated Property |
| Tfus | 324.70 ± 2.00 | K | NIST |
| Vc | 0.483 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 103.30 ± 0.30 | kJ/mol | 308.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.22; 424.99] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.28900e+01 | |||
| Coefficient B | 8.72140e-01 | |||
| Coefficient C | -5.60160e-04 | |||
| Coefficient D | 1.35900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.22 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 261.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 296.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 326.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 352.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 375.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 394.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 411.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 424.99 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0035950; 0.0002239] | Pa×s | [324.70; 581.57] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.19139e+01 | |||
| Coefficient B | 2.04096e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 324.70 | |||
| Temperature range, max. | 581.57 | |||
| η | 0.0035950 | Pa×s | 324.70 | Calculated Property |
| η | 0.0021634 | Pa×s | 353.24 | Calculated Property |
| η | 0.0014046 | Pa×s | 381.78 | Calculated Property |
| η | 0.0009684 | Pa×s | 410.32 | Calculated Property |
| η | 0.0007008 | Pa×s | 438.86 | Calculated Property |
| η | 0.0005275 | Pa×s | 467.40 | Calculated Property |
| η | 0.0004103 | Pa×s | 495.95 | Calculated Property |
| η | 0.0003280 | Pa×s | 524.49 | Calculated Property |
| η | 0.0002683 | Pa×s | 553.03 | Calculated Property |
| η | 0.0002239 | Pa×s | 581.57 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(1-methylethyl)-.
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