- InChI
- InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3
- InChI Key
- ZDXUMWBWHSCWBK-UHFFFAOYSA-N
- Formula
- C9H16
- SMILES
- CCC#CCCC(C)C
- Molecular Weight1
- 124.22
- CAS
- 37050-06-9
- Other Names
-
- 7-Methyl-3-octyne
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.2827 | Relay (1.0) Calculated Property | |
| ΔfG° | 225.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 38.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.836 | Crippen Calculated Property | |
| McVol | 129.070 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Tboil | 404.54 | K | Relay (1.0) Calculated Property |
| Tc | 601.36 | K | Relay (1.0) Calculated Property |
| Tfus | 165.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.469 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 360.00 | K | 13.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.19; 423.06] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.05830e+01 | |||
| Coefficient B | 7.14960e-01 | |||
| Coefficient C | -3.76860e-04 | |||
| Coefficient D | 7.43800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 289.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 344.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 388.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 407.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [318.52; 449.67] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.52610e+01 | |||
| Coefficient B | -3.88910e+03 | |||
| Coefficient C | -5.87860e+01 | |||
| Temperature range, min. | 318.52 | |||
| Temperature range, max. | 449.67 | |||
| Pvap | 1.33 | kPa | 318.52 | Calculated Property |
| Pvap | 2.95 | kPa | 333.09 | Calculated Property |
| Pvap | 6.04 | kPa | 347.66 | Calculated Property |
| Pvap | 11.53 | kPa | 362.24 | Calculated Property |
| Pvap | 20.74 | kPa | 376.81 | Calculated Property |
| Pvap | 35.44 | kPa | 391.38 | Calculated Property |
| Pvap | 57.89 | kPa | 405.95 | Calculated Property |
| Pvap | 90.91 | kPa | 420.53 | Calculated Property |
| Pvap | 137.85 | kPa | 435.10 | Calculated Property |
| Pvap | 202.65 | kPa | 449.67 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octyne, 7-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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