- InChI
- InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
- InChI Key
- VZHUBBUZNIULNM-UHFFFAOYSA-N
- Formula
- C10H18O2
- SMILES
- CCCC(=O)OC1CCCCC1
- Molecular Weight1
- 170.25
- CAS
- 1551-44-6
- Other Names
-
- Butyric acid, cyclohexyl ester
- Cyclohexanol butanoate
- Cyclohexanyl butyrate
- Cyclohexyl butyrate
- Cyclohexyl n-butyrate
- cyclohexyl butanoate
- n-Butyric acid cyclohexyl ester
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid 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).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.4907 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5912.40 ± 2.70 | kJ/mol | NIST |
| ΔfH°gas | -545.70 ± 2.80 | kJ/mol | NIST |
| ΔfH°liquid | -605.70 ± 2.70 | kJ/mol | NIST |
| ΔfusH° | 17.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [58.40; 64.10] | kJ/mol |
|
| ΔvapH° | 60.00 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 60.10 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | Outlier 64.10 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 59.80 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 58.40 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 60.00 | kJ/mol | NIST |
| ΔvapH° | 60.04 ± 0.63 | kJ/mol | NIST |
| ΔvapH° | 60.00 | kJ/mol | NIST |
| ΔvapH° | 60.00 ± 0.60 | kJ/mol | NIST |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.662 | Crippen Calculated Property | |
| McVol | 148.340 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Inp | [1202.00; 1209.00] |
|
|
| Inp | 1202.00 | NIST | |
| Inp | 1209.00 | NIST | |
| Inp | 1209.00 | NIST | |
| I | 1492.00 | NIST | |
| Tboil | 478.02 | K | Relay (1.0) Calculated Property |
| Tc | 698.01 | K | Relay (1.0) Calculated Property |
| Tfus | 210.97 | K | Relay (1.0) Calculated Property |
| Ttriple | 219.60 ± 0.15 | K | NIST |
| Vc | 0.548 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 58.72 | kJ/mol | 315.57 | Comprehensive Study of Vapor Pressures and Enthalpies of Vaporization of Cyclohexyl Esters |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.84; 528.42] | 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 | -4.63980e+01 | |||
| Coefficient B | 1.02112e+00 | |||
| Coefficient C | -5.06600e-04 | |||
| Coefficient D | 6.03000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 254.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 306.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 353.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 395.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 431.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 462.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 489.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 511.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 528.42 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0075713; 0.0002419] | Pa×s | [252.17; 496.10] |
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 | -1.18867e+01 | |||
| Coefficient B | 1.76603e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 252.17 | |||
| Temperature range, max. | 496.10 | |||
| η | 0.0075713 | Pa×s | 252.17 | Calculated Property |
| η | 0.0038371 | Pa×s | 279.27 | Calculated Property |
| η | 0.0021931 | Pa×s | 306.38 | Calculated Property |
| η | 0.0013727 | Pa×s | 333.48 | Calculated Property |
| η | 0.0009220 | Pa×s | 360.58 | Calculated Property |
| η | 0.0006547 | Pa×s | 387.68 | Calculated Property |
| η | 0.0004861 | Pa×s | 414.79 | Calculated Property |
| η | 0.0003744 | Pa×s | 441.89 | Calculated Property |
| η | 0.0002972 | Pa×s | 468.99 | Calculated Property |
| η | 0.0002419 | Pa×s | 496.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, cyclohexyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Comprehensive Study of Vapor Pressures and Enthalpies of Vaporization of Cyclohexyl Esters
- Joback Method
- McGowan Method
- NIST Webbook
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