- InChI
- InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
- InChI Key
- NZNMSOFKMUBTKW-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- O=C(O)C1CCCCC1
- Molecular Weight1
- 128.17
- CAS
- 98-89-5
- Other Names
-
- Benzoic acid, hexahydro-
- Carboxycyclohexane
- Cyclohexylcarboxylic acid
- Cyclohexylmethanoic acid
- Hexahydrobenzoic acid
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 823.80 | kJ/mol | NIST |
| BasG | 792.80 | kJ/mol | NIST |
| ΔcH°solid | -3883.70 ± 0.30 | kJ/mol | NIST |
| ΔfH°gas | -469.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.45 | Aq. Solubility Prediction | |
| logPoct/wat | 1.651 | Crippen Calculated Property | |
| McVol | 106.070 | ml/mol | McGowan Calculated Property |
| Inp | [1127.00; 1157.00] |
|
|
| Inp | 1127.00 | NIST | |
| Inp | 1157.00 | NIST | |
| Inp | 1127.00 | NIST | |
| I | [2050.00; 2117.00] |
|
|
| I | 2117.00 | NIST | |
| I | 2084.00 | NIST | |
| I | 2050.00 | NIST | |
| I | 2053.00 | NIST | |
| I | 2084.00 | NIST | |
| I | 2050.00 | NIST | |
| I | 2117.00 | NIST | |
| Tboil | [505.70; 505.70] | K |
|
| Tboil | 505.70 | K | NIST |
| Tboil | 505.70 ± 1.00 | K | NIST |
| Tfus | [298.50; 304.00] | K |
|
| Tfus | 304.00 ± 4.00 | K | NIST |
| Tfus | 298.50 ± 0.50 | K | NIST |
| Tfus | 302.00 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [249.99; 317.07] | J/mol×K | [525.16; 727.55] |
|
| Cp,gas | 249.99 | J/mol×K | 525.16 | Joback Calculated Property |
| Cp,gas | 262.88 | J/mol×K | 558.89 | Joback Calculated Property |
| Cp,gas | 275.06 | J/mol×K | 592.62 | Joback Calculated Property |
| Cp,gas | 286.55 | J/mol×K | 626.36 | Joback Calculated Property |
| Cp,gas | 297.37 | J/mol×K | 660.09 | Joback Calculated Property |
| Cp,gas | 307.54 | J/mol×K | 693.82 | Joback Calculated Property |
| Cp,gas | 317.07 | J/mol×K | 727.55 | Joback Calculated Property |
| η | [0.0050700; 0.0132000] | Pa×s | [310.00; 340.00] |
|
| η | 0.0132000 | Pa×s | 310.00 | Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material) |
| η | 0.0092600 | Pa×s | 320.00 | Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material) |
| η | 0.0067600 | Pa×s | 330.00 | Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material) |
| η | 0.0050700 | Pa×s | 340.00 | Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material) |
| ΔfusH | 9.20 | kJ/mol | 301.90 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 393.70 | K | 1.70 | NIST |
Similar Compounds
Find more compounds similar to Cyclohexanecarboxylic acid.
Mixtures
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Solubility of fragrance raw materials in water: Experimental study, correlations, and Mod. UNIFAC (Do) predictions
- Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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