- InChI
- InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
- InChI Key
- RSPZSDWVQWRAEF-UHFFFAOYSA-N
- Formula
- C7H8
- SMILES
- C#CCCCC#C
- Molecular Weight1
- 92.14
- CAS
- 2396-63-6
- Other Names
-
- hepta-1,6-diyne
- 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).
- Inp : Non-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 |
|---|---|---|---|
| ω | 0.2390 | Relay (1.0) Calculated Property | |
| ΔfG° | 454.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 321.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.85; 9.85] | eV |
|
| IE | 9.85 ± 0.01 | eV | NIST |
| IE | 9.85 ± 0.01 | eV | NIST |
| log10WS | -2.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.423 | Crippen Calculated Property | |
| McVol | 92.290 | ml/mol | McGowan Calculated Property |
| Pc | 3935.71 | kPa | Joback Calculated Property |
| Inp | [663.00; 664.00] |
|
|
| Inp | 664.00 | NIST | |
| Inp | 663.00 | NIST | |
| Inp | 664.00 | NIST | |
| Inp | 664.00 | NIST | |
| Tboil | [384.65; 385.20] | K |
|
| Tboil | 385.20 | K | NIST |
| Tboil | 384.65 ± 0.30 | K | NIST |
| Tboil | 385.20 ± 3.00 | K | NIST |
| Tc | 579.77 | K | Relay (1.0) Calculated Property |
| Tfus | 188.31 ± 0.60 | K | NIST |
| Vc | 0.325 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [381.00; 393.00] | K | [1.60; 8.00] |
|
| Tboilr | 381.00 | K | 1.60 | NIST |
| Tboilr | 393.00 | K | 8.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [131.61; 265.10] | 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 | 2.40830e+01 | |||
| Coefficient B | 4.81000e-01 | |||
| Coefficient C | -3.48860e-04 | |||
| Coefficient D | 1.08880e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 131.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 155.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 194.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 209.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 223.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 235.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 246.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 256.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 265.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [294.12; 406.44] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63105e+01 | |||
| Coefficient B | -3.94000e+03 | |||
| Coefficient C | -4.82220e+01 | |||
| Temperature range, min. | 294.12 | |||
| Temperature range, max. | 406.44 | |||
| Pvap | 1.33 | kPa | 294.12 | Calculated Property |
| Pvap | 2.89 | kPa | 306.60 | Calculated Property |
| Pvap | 5.84 | kPa | 319.08 | Calculated Property |
| Pvap | 11.08 | kPa | 331.56 | Calculated Property |
| Pvap | 19.91 | kPa | 344.04 | Calculated Property |
| Pvap | 34.15 | kPa | 356.52 | Calculated Property |
| Pvap | 56.14 | kPa | 369.00 | Calculated Property |
| Pvap | 88.93 | kPa | 381.48 | Calculated Property |
| Pvap | 136.26 | kPa | 393.96 | Calculated Property |
| Pvap | 202.67 | kPa | 406.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-Heptadiyne.
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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