- InChI
- InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
- InChI Key
- RZKSECIXORKHQS-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CCCCC(O)CC
- Molecular Weight1
- 116.20
- CAS
- 589-82-2
- Other Names
-
- 1-Ethyl-1-pentanol
- 3-hydroxyheptane
- CH3(CH2)3CHOHCH2CH3
- DL-3-Heptanol
- Ethyl-n-butylcarbinol
- Ethylbutylcarbinol
- Heptan-3-ol
- Heptanol-3
- NSC 2586
- n-Heptan-3-ol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6003 | Relay (1.0) Calculated Property | |
| ΔfG° | -131.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.30 ± 2.10 | kJ/mol | NIST |
| ΔfH°liquid | -416.80 ± 0.67 | kJ/mol | NIST |
| ΔfusH° | 14.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.68; 10.01] | eV |
|
| IE | 9.68 ± 0.03 | eV | NIST |
| IE | 10.01 | eV | NIST |
| log10WS | [-1.47; -1.47] |
|
|
| log10WS | -1.47 | Aq. Solubility Prediction | |
| log10WS | -1.47 | Estimated Solubility | |
| logPoct/wat | 1.948 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3121.00 | kPa | Joback Calculated Property |
| ρc | [268.43; 268.43] | kg/m3 |
|
| ρc | 268.43 | kg/m3 | NIST |
| ρc | 268.43 ± 19.75 | kg/m3 | NIST |
| Inp | [861.00; 892.10] |
|
|
| Inp | 877.90 | NIST | |
| Inp | 883.80 | NIST | |
| Inp | Outlier 861.00 | NIST | |
| Inp | 876.00 | NIST | |
| Inp | 886.00 | NIST | |
| Inp | 885.00 | NIST | |
| Inp | 885.00 | NIST | |
| Inp | 882.00 | NIST | |
| Inp | 882.00 | NIST | |
| Inp | 892.10 | NIST | |
| Inp | 884.00 | NIST | |
| Inp | 886.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 876.00 | NIST | |
| Inp | 886.00 | NIST | |
| Inp | 886.00 | NIST | |
| Inp | 881.00 | NIST | |
| Inp | 882.00 | NIST | |
| Inp | 892.10 | NIST | |
| Inp | 886.00 | NIST | |
| I | [1280.00; 1306.00] |
|
|
| I | 1286.00 | NIST | |
| I | 1284.00 | NIST | |
| I | 1280.00 | NIST | |
| I | Outlier 1306.00 | NIST | |
| I | 1290.00 | NIST | |
| I | 1290.00 | NIST | |
| I | 1292.00 | NIST | |
| Tboil | [425.15; 429.55] | K |
|
| Tboil | 425.15 ± 3.00 | K | NIST |
| Tboil | 429.55 ± 0.50 | K | NIST |
| Tboil | 426.65 ± 3.00 | K | NIST |
| Tboil | 425.15 ± 3.00 | K | NIST |
| Tboil | 426.15 ± 2.00 | K | NIST |
| Tc | [605.30; 605.40] | K |
|
| Tc | 605.40 ± 0.50 | K | NIST |
| Tc | 605.30 | K | NIST |
| Tc | 605.40 ± 0.25 | K | NIST |
| Tfus | 227.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.434 | m3/kmol | NIST |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 339.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [337.47; 446.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54409e+01 | |||
| Coefficient B | -3.32014e+03 | |||
| Coefficient C | -1.18372e+02 | |||
| Temperature range, min. | 337.47 | |||
| Temperature range, max. | 446.14 | |||
| Pvap | 1.33 | kPa | 337.47 | Calculated Property |
| Pvap | 2.94 | kPa | 349.54 | Calculated Property |
| Pvap | 6.00 | kPa | 361.62 | Calculated Property |
| Pvap | 11.44 | kPa | 373.69 | Calculated Property |
| Pvap | 20.58 | kPa | 385.77 | Calculated Property |
| Pvap | 35.19 | kPa | 397.84 | Calculated Property |
| Pvap | 57.56 | kPa | 409.92 | Calculated Property |
| Pvap | 90.53 | kPa | 421.99 | Calculated Property |
| Pvap | 137.55 | kPa | 434.07 | Calculated Property |
| Pvap | 202.63 | kPa | 446.14 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Calorimetric and FTIR study of selected aliphatic heptanols
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.