- InChI
- InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3
- InChI Key
- UDEISTCPVNLKRJ-UHFFFAOYSA-N
- Formula
- C8H14
- SMILES
- CCC#CCCCC
- Molecular Weight1
- 110.20
- CAS
- 15232-76-5
- Other Names
-
- 1-ETHYL-2-BUTYLACETYLENE
- BUTYLETHYLACETYLENE
- C4H9C«equiv»CC2H5
- C4H9C«equiv»CC2H5
- Ethylbutylacetylene
- oct-3-yne
- 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).
- 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° | 219.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 62.50 ± 1.80 | kJ/mol | NIST |
| ΔfusH° | 19.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.95 | kJ/mol | NIST |
| IE | [9.22; 9.22] | eV |
|
| IE | 9.22 ± 0.01 | eV | NIST |
| IE | 9.22 ± 0.02 | eV | NIST |
| IE | 9.22 ± 0.01 | eV | NIST |
| log10WS | -2.97 | Crippen Calculated Property | |
| logPoct/wat | 2.590 | Crippen Calculated Property | |
| McVol | 114.980 | ml/mol | McGowan Calculated Property |
| Pc | 2999.15 | kPa | Joback Calculated Property |
| Inp | [815.00; 843.00] |
|
|
| Inp | 819.28 | NIST | |
| Inp | 819.29 | NIST | |
| Inp | 819.37 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | Outlier 843.00 | NIST | |
| Inp | 820.70 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 821.00 | NIST | |
| I | [1012.00; 1024.90] |
|
|
| I | 1012.00 | NIST | |
| I | 1013.00 | NIST | |
| I | 1012.00 | NIST | |
| I | 1024.90 | NIST | |
| Tboil | 391.44 | K | Joback Calculated Property |
| Tc | 578.71 | K | Joback Calculated Property |
| Tfus | [162.71; 169.25] | K |
|
| Tfus | 162.71 ± 2.00 | K | NIST |
| Tfus | 169.25 ± 0.30 | K | NIST |
| Tfus | 168.15 ± 1.50 | K | NIST |
| Vc | 0.446 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [208.39; 273.81] | J/mol×K | [391.44; 578.71] |
|
| Cp,gas | 208.39 | J/mol×K | 391.44 | Joback Calculated Property |
| Cp,gas | 220.42 | J/mol×K | 422.65 | Joback Calculated Property |
| Cp,gas | 231.99 | J/mol×K | 453.86 | Joback Calculated Property |
| Cp,gas | 243.10 | J/mol×K | 485.07 | Joback Calculated Property |
| Cp,gas | 253.76 | J/mol×K | 516.28 | Joback Calculated Property |
| Cp,gas | 264.00 | J/mol×K | 547.49 | Joback Calculated Property |
| Cp,gas | 273.81 | J/mol×K | 578.71 | Joback Calculated Property |
| ΔvapH | [36.94; 39.70] | kJ/mol | [384.50; 406.30] |
|
| ΔvapH | 39.70 | kJ/mol | 384.50 | NIST |
| ΔvapH | 36.94 | kJ/mol | 406.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [298.33; 433.63] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.39358e+01 | |||
| Coefficient B | -3.17008e+03 | |||
| Coefficient C | -6.60620e+01 | |||
| Temperature range, min. | 298.33 | |||
| Temperature range, max. | 433.63 | |||
| Pvap | 1.33 | kPa | 298.33 | Calculated Property |
| Pvap | 3.06 | kPa | 313.36 | Calculated Property |
| Pvap | 6.37 | kPa | 328.40 | Calculated Property |
| Pvap | 12.26 | kPa | 343.43 | Calculated Property |
| Pvap | 22.07 | kPa | 358.46 | Calculated Property |
| Pvap | 37.50 | kPa | 373.50 | Calculated Property |
| Pvap | 60.65 | kPa | 388.53 | Calculated Property |
| Pvap | 93.98 | kPa | 403.56 | Calculated Property |
| Pvap | 140.27 | kPa | 418.60 | Calculated Property |
| Pvap | 202.63 | kPa | 433.63 | Calculated Property |
| Pvap | [26.16; 103.11] | kPa | [364.15; 407.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.67578e+01 | |||
| Coefficient B | -7.63027e+03 | |||
| Coefficient C | -9.02395e+00 | |||
| Coefficient D | 5.12376e-06 | |||
| Temperature range, min. | 364.15 | |||
| Temperature range, max. | 407.00 | |||
| Pvap | 26.16 | kPa | 364.15 | Calculated Property |
| Pvap | 31.04 | kPa | 368.91 | Calculated Property |
| Pvap | 36.65 | kPa | 373.67 | Calculated Property |
| Pvap | 43.05 | kPa | 378.43 | Calculated Property |
| Pvap | 50.33 | kPa | 383.19 | Calculated Property |
| Pvap | 58.58 | kPa | 387.96 | Calculated Property |
| Pvap | 67.88 | kPa | 392.72 | Calculated Property |
| Pvap | 78.34 | kPa | 397.48 | Calculated Property |
| Pvap | 90.05 | kPa | 402.24 | Calculated Property |
| Pvap | 103.11 | kPa | 407.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octyne.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- 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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