- 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
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| 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° | 47.47 | kJ/mol | Joback 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. Sol... | |
| log10WS | -1.47 | Estimat... | |
| 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 | 886.00 | NIST | |
| Inp | 882.00 | NIST | |
| Inp | 892.10 | 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 | 214.47 | K | Joback Calculated Property |
| Vc | 0.434 | m3/kmol | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.92; 307.23] | J/mol×K | [451.30; 615.06] |
|
| Cp,gas | 247.92 | J/mol×K | 451.30 | Joback Calculated Property |
| Cp,gas | 258.79 | J/mol×K | 478.59 | Joback Calculated Property |
| Cp,gas | 269.25 | J/mol×K | 505.89 | Joback Calculated Property |
| Cp,gas | 279.32 | J/mol×K | 533.18 | Joback Calculated Property |
| Cp,gas | 289.00 | J/mol×K | 560.47 | Joback Calculated Property |
| Cp,gas | 298.30 | J/mol×K | 587.77 | Joback Calculated Property |
| Cp,gas | 307.23 | J/mol×K | 615.06 | Joback Calculated Property |
| Cp,liquid | [274.70; 381.10] | J/mol×K | [261.36; 382.85] |
|
| Cp,liquid | 274.70 | J/mol×K | 261.36 | Calorim... |
| Cp,liquid | 274.70 | J/mol×K | 261.41 | Calorim... |
| Cp,liquid | 278.90 | J/mol×K | 265.00 | Calorim... |
| Cp,liquid | 278.60 | J/mol×K | 265.00 | Calorim... |
| Cp,liquid | 284.30 | J/mol×K | 270.00 | Calorim... |
| Cp,liquid | 284.00 | J/mol×K | 270.00 | Calorim... |
| Cp,liquid | 289.30 | J/mol×K | 275.00 | Calorim... |
| Cp,liquid | 289.80 | J/mol×K | 275.00 | Calorim... |
| Cp,liquid | 295.40 | J/mol×K | 280.00 | Calorim... |
| Cp,liquid | 294.70 | J/mol×K | 280.00 | Calorim... |
| Cp,liquid | 300.80 | J/mol×K | 285.00 | Calorim... |
| Cp,liquid | 300.10 | J/mol×K | 285.00 | Calorim... |
| Cp,liquid | 305.60 | J/mol×K | 290.00 | Calorim... |
| Cp,liquid | 306.50 | J/mol×K | 290.00 | Calorim... |
| Cp,liquid | 312.10 | J/mol×K | 295.00 | Calorim... |
| Cp,liquid | 311.00 | J/mol×K | 295.00 | Calorim... |
| Cp,liquid | 317.40 | J/mol×K | 300.00 | Calorim... |
| Cp,liquid | 316.40 | J/mol×K | 300.00 | Calorim... |
| Cp,liquid | 323.00 | J/mol×K | 305.00 | Calorim... |
| Cp,liquid | 322.10 | J/mol×K | 305.00 | Calorim... |
| Cp,liquid | 328.80 | J/mol×K | 310.00 | Calorim... |
| Cp,liquid | 327.80 | J/mol×K | 310.00 | Calorim... |
| Cp,liquid | 334.30 | J/mol×K | 315.00 | Calorim... |
| Cp,liquid | 332.70 | J/mol×K | 315.00 | Calorim... |
| Cp,liquid | 339.90 | J/mol×K | 320.00 | Calorim... |
| Cp,liquid | 338.10 | J/mol×K | 320.00 | Calorim... |
| Cp,liquid | 345.20 | J/mol×K | 325.00 | Calorim... |
| Cp,liquid | 343.40 | J/mol×K | 325.00 | Calorim... |
| Cp,liquid | 350.30 | J/mol×K | 330.00 | Calorim... |
| Cp,liquid | 348.40 | J/mol×K | 330.00 | Calorim... |
| Cp,liquid | 354.90 | J/mol×K | 335.00 | Calorim... |
| Cp,liquid | 353.00 | J/mol×K | 335.00 | Calorim... |
| Cp,liquid | 359.10 | J/mol×K | 340.00 | Calorim... |
| Cp,liquid | 357.20 | J/mol×K | 340.00 | Calorim... |
| Cp,liquid | 363.20 | J/mol×K | 345.00 | Calorim... |
| Cp,liquid | 361.50 | J/mol×K | 345.00 | Calorim... |
| Cp,liquid | 365.80 | J/mol×K | 350.00 | Calorim... |
| Cp,liquid | 367.30 | J/mol×K | 350.01 | Calorim... |
| Cp,liquid | 370.90 | J/mol×K | 355.00 | Calorim... |
| Cp,liquid | 369.40 | J/mol×K | 355.00 | Calorim... |
| Cp,liquid | 373.90 | J/mol×K | 360.00 | Calorim... |
| Cp,liquid | 372.30 | J/mol×K | 360.00 | Calorim... |
| Cp,liquid | 376.30 | J/mol×K | 365.00 | Calorim... |
| Cp,liquid | 374.80 | J/mol×K | 365.00 | Calorim... |
| Cp,liquid | 378.10 | J/mol×K | 370.00 | Calorim... |
| Cp,liquid | 376.60 | J/mol×K | 370.00 | Calorim... |
| Cp,liquid | 379.60 | J/mol×K | 375.00 | Calorim... |
| Cp,liquid | 378.20 | J/mol×K | 375.00 | Calorim... |
| Cp,liquid | 379.50 | J/mol×K | 380.00 | Calorim... |
| Cp,liquid | 380.70 | J/mol×K | 380.00 | Calorim... |
| Cp,liquid | 381.10 | J/mol×K | 382.85 | Calorim... |
| η | [0.0002018; 0.1594974] | Pa×s | [214.47; 451.30] |
|
| η | 0.1594974 | Pa×s | 214.47 | Joback Calculated Property |
| η | 0.0221021 | Pa×s | 253.94 | Joback Calculated Property |
| η | 0.0052125 | Pa×s | 293.41 | Joback Calculated Property |
| η | 0.0017316 | Pa×s | 332.88 | Joback Calculated Property |
| η | 0.0007266 | Pa×s | 372.36 | Joback Calculated Property |
| η | 0.0003601 | Pa×s | 411.83 | Joback Calculated Property |
| η | 0.0002018 | Pa×s | 451.30 | Joback Calculated Property |
| ΔvapH | [53.10; 67.00] | kJ/mol | [279.00; 389.50] |
|
| ΔvapH | 64.70 | kJ/mol | 279.00 | NIST |
| ΔvapH | 67.00 | kJ/mol | 288.50 | NIST |
| ΔvapH | 60.30 | kJ/mol | 377.50 | NIST |
| ΔvapH | 59.20 | kJ/mol | 378.50 | NIST |
| ΔvapH | 53.10 | kJ/mol | 389.50 | NIST |
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 Yaw...
|
| 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
- 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
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that the value is more than 2 standard deviations away from the
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