- InChI
- InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
- InChI Key
- IPUNVLFESXFVFH-UHFFFAOYSA-N
- Formula
- C8H12O2
- SMILES
- COC(=O)C1CC=CCC1
- Molecular Weight1
- 140.18
- Other Names
-
- 1,3-Butadiene-methyl acrylate adduct
- 1-Carbomethoxy-3-cyclohexene
- Methyl 1,2,3,6-tetrahydrobenzoate
- Methyl 3-cyclohexene-1-carboxylate
- Methyl 3-cyclohexenecarboxylate
- Methyl 4-cyclohexenecarboxylate
- Methyl ester of 3-cyclohexene-1-carboxylic acid
- methyl cyclohex-3-enecarboxylate
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -329.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.15 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 115.860 | ml/mol | McGowan Calculated Property |
| I | [1446.60; 1446.60] |
|
|
| I | 1446.60 | NIST | |
| I | 1446.60 | NIST | |
| Tboil | 450.97 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [146.94; 393.94] | 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 | -3.68000e+01 | |||
| Coefficient B | 7.75120e-01 | |||
| Coefficient C | -3.85080e-04 | |||
| Coefficient D | 4.07000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 230.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 265.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 297.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 324.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 347.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 366.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 381.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 393.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0063538; 0.0002409] | Pa×s | [230.39; 468.96] |
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 | -1.14911e+01 | |||
| Coefficient B | 1.48195e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 230.39 | |||
| Temperature range, max. | 468.96 | |||
| η | 0.0063538 | Pa×s | 230.39 | Calculated Property |
| η | 0.0032718 | Pa×s | 256.90 | Calculated Property |
| η | 0.0019074 | Pa×s | 283.41 | Calculated Property |
| η | 0.0012196 | Pa×s | 309.91 | Calculated Property |
| η | 0.0008367 | Pa×s | 336.42 | Calculated Property |
| η | 0.0006065 | Pa×s | 362.93 | Calculated Property |
| η | 0.0004593 | Pa×s | 389.44 | Calculated Property |
| η | 0.0003604 | Pa×s | 415.95 | Calculated Property |
| η | 0.0002911 | Pa×s | 442.45 | Calculated Property |
| η | 0.0002409 | Pa×s | 468.96 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cyclohexene-1-carboxylic acid, methyl ester.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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