- InChI
- InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
- InChI Key
- GJWSUKYXUMVMGX-UHFFFAOYSA-N
- Formula
- C10H18O2
- SMILES
- CC(C)=CCCC(C)CC(=O)O
- Molecular Weight1
- 170.25
- Other Names
-
- 3,7-Dimethyl-6-octenoic acid
- 6-Octenoic acid, 3,7-dimethyl-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (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 |
|---|---|---|---|
| ΔfH°gas | -533.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.844 | Crippen Calculated Property | |
| McVol | 154.900 | ml/mol | McGowan Calculated Property |
| Pc | 2441.06 | kPa | Joback Calculated Property |
| Inp | [1260.00; 1345.40] |
|
|
| Inp | 1340.80 | NIST | |
| Inp | 1345.40 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1314.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1287.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1287.00 | NIST | |
| Ip | [2232.00; 2257.00] |
|
|
| Ip | 2255.00 | NIST | |
| Ip | 2257.00 | NIST | |
| Ip | 2232.00 | NIST | |
| Ip | 2232.00 | NIST | |
| Tboil | 516.66 | K | Relay (1.0) Calculated Property |
| Tc | 706.52 | K | Relay (1.0) Calculated Property |
| Tfus | 530.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 68.70 | kJ/mol | 451.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.08; 515.70] | 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 | -1.71570e+01 | |||
| Coefficient B | 1.03046e+00 | |||
| Coefficient C | -6.82100e-04 | |||
| Coefficient D | 1.84500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 217.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 270.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.97 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 357.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 393.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 425.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 452.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 476.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 497.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 515.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 99.29] | kPa | [372.70; 530.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.84931e+01 | |||
| Coefficient B | -6.78593e+03 | |||
| Coefficient C | -4.16290e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 372.70 | |||
| Temperature range, max. | 530.00 | |||
| Pvap | 0.13 | kPa | 372.70 | Calculated Property |
| Pvap | 0.38 | kPa | 390.18 | Calculated Property |
| Pvap | 0.95 | kPa | 407.66 | Calculated Property |
| Pvap | 2.22 | kPa | 425.13 | Calculated Property |
| Pvap | 4.81 | kPa | 442.61 | Calculated Property |
| Pvap | 9.74 | kPa | 460.09 | Calculated Property |
| Pvap | 18.67 | kPa | 477.57 | Calculated Property |
| Pvap | 34.01 | kPa | 495.04 | Calculated Property |
| Pvap | 59.28 | kPa | 512.52 | Calculated Property |
| Pvap | 99.29 | kPa | 530.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Citronellic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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