- InChI
- InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
- InChI Key
- XFPXWDJICXBWRU-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CC(=O)OCCC(C)CCCC(C)C
- Molecular Weight1
- 200.32
- CAS
- 20780-49-8
- Other Names
-
- 1-Octanol, 3,7-dimethyl-, acetate
- 3,7-Dimethyl-1-octanol, acetate
- 3,7-Dimethyloctanyl acetate
- 3,7-dimethyl-1-octyl acetate
- Dihydrocitronellyl acetate
- Tetrahydrogeranyl acetate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔfG° | -188.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -546.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.69 | kJ/mol | Joback Calculated Property |
| log10WS | -3.22 | Crippen Calculated Property | |
| logPoct/wat | 3.402 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1877.28 | kPa | Joback Calculated Property |
| Inp | [1260.00; 1319.90] |
|
|
| Inp | 1313.70 | NIST | |
| Inp | 1319.90 | NIST | |
| Inp | 1313.70 | NIST | |
| Inp | Outlier 1260.00 | NIST | |
| Inp | 1319.90 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1308.00 | NIST | |
| I | [1582.00; 1582.00] |
|
|
| I | 1582.00 | NIST | |
| I | 1582.00 | NIST | |
| Tboil | 549.37 | K | Joback Calculated Property |
| Tc | 725.46 | K | Joback Calculated Property |
| Tfus | 267.16 | K | Joback Calculated Property |
| Vc | 0.720 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.71; 553.06] | J/mol×K | [549.37; 725.46] |
|
| Cp,gas | 464.71 | J/mol×K | 549.37 | Joback Calculated Property |
| Cp,gas | 481.08 | J/mol×K | 578.72 | Joback Calculated Property |
| Cp,gas | 496.78 | J/mol×K | 608.07 | Joback Calculated Property |
| Cp,gas | 511.82 | J/mol×K | 637.42 | Joback Calculated Property |
| Cp,gas | 526.20 | J/mol×K | 666.76 | Joback Calculated Property |
| Cp,gas | 539.94 | J/mol×K | 696.11 | Joback Calculated Property |
| Cp,gas | 553.06 | J/mol×K | 725.46 | Joback Calculated Property |
| η | [0.0001657; 0.0062070] | Pa×s | [267.16; 549.37] |
|
| η | 0.0062070 | Pa×s | 267.16 | Joback Calculated Property |
| η | 0.0021594 | Pa×s | 314.19 | Joback Calculated Property |
| η | 0.0009890 | Pa×s | 361.23 | Joback Calculated Property |
| η | 0.0005423 | Pa×s | 408.26 | Joback Calculated Property |
| η | 0.0003366 | Pa×s | 455.30 | Joback Calculated Property |
| η | 0.0002285 | Pa×s | 502.33 | Joback Calculated Property |
| η | 0.0001657 | Pa×s | 549.37 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [385.72; 541.61] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50951e+01 | |||
| Coefficient B | -4.49531e+03 | |||
| Coefficient C | -8.21380e+01 | |||
| Temperature range, min. | 385.72 | |||
| Temperature range, max. | 541.61 | |||
| Pvap | 1.33 | kPa | 385.72 | Calculated Property |
| Pvap | 2.96 | kPa | 403.04 | Calculated Property |
| Pvap | 6.08 | kPa | 420.36 | Calculated Property |
| Pvap | 11.61 | kPa | 437.68 | Calculated Property |
| Pvap | 20.89 | kPa | 455.00 | Calculated Property |
| Pvap | 35.67 | kPa | 472.33 | Calculated Property |
| Pvap | 58.20 | kPa | 489.65 | Calculated Property |
| Pvap | 91.26 | kPa | 506.97 | Calculated Property |
| Pvap | 138.13 | kPa | 524.29 | Calculated Property |
| Pvap | 202.65 | kPa | 541.61 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,7-Dimethyloctyl acetate.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.