- 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
- CAS
- 502-47-6
- Other Names
-
- Citronellic acid
- 3,7-Dimethyl-6-octenoic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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).
- 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 | 0.6874 | Relay (... Calculated Property | |
| ΔfG° | -163.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -533.56 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 22.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.82 | kJ/mol | Relay (... Calculated Property |
| IE | 8.76 | eV | Relay (... Calculated Property |
| log10WS | -2.41 | Relay (... Calculated Property | |
| logPoct/wat | 2.844 | Crippen Calculated Property | |
| McVol | 154.900 | ml/mol | McGowan Calculated Property |
| Pc | 2608.40 | 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 | |
| I | [2232.00; 2257.00] |
|
|
| I | 2255.00 | NIST | |
| I | 2257.00 | NIST | |
| I | 2232.00 | NIST | |
| Tboil | 516.66 | K | Relay (... Calculated Property |
| Tc | 696.73 | K | Relay (... Calculated Property |
| Tfus | 276.75 | K | Relay (... Calculated Property |
| Vc | 0.530 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [383.37; 449.16] | J/mol×K | [577.85; 756.62] |
|
| Cp,gas | 383.37 | J/mol×K | 577.85 | Joback Calculated Property |
| Cp,gas | 395.74 | J/mol×K | 607.65 | Joback Calculated Property |
| Cp,gas | 407.51 | J/mol×K | 637.44 | Joback Calculated Property |
| Cp,gas | 418.72 | J/mol×K | 667.24 | Joback Calculated Property |
| Cp,gas | 429.37 | J/mol×K | 697.03 | Joback Calculated Property |
| Cp,gas | 439.51 | J/mol×K | 726.83 | Joback Calculated Property |
| Cp,gas | 449.16 | J/mol×K | 756.62 | Joback Calculated Property |
| ΔvapH | 68.70 | kJ/mol | 451.00 | NIST |
Similar Compounds
Find more compounds similar to 6-Octenoic acid, 3,7-dimethyl-.
Sources
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