- InChI
- InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
- InChI Key
- ZVDBUOGYYYNMQI-UHFFFAOYSA-N
- Formula
- C12H22
- SMILES
- C#CCCCCCCCCCC
- Molecular Weight1
- 166.30
- CAS
- 765-03-7
- Other Names
-
- 1-C12H22
- dodec-1-yne
- 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.
- Ip : 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).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5120 | KDB | |
| ΔfG° | 273.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -19.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 ± 0.02 | eV | NIST |
| log10WS | -5.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.150 | Crippen Calculated Property | |
| McVol | 171.340 | ml/mol | McGowan Calculated Property |
| Pc | 2030.00 | kPa | KDB |
| Inp | [1183.00; 1213.00] |
|
|
| Inp | 1183.00 | NIST | |
| Inp | Outlier 1213.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Ip | [1404.80; 1434.00] |
|
|
| Ip | 1410.30 | NIST | |
| Ip | 1416.40 | NIST | |
| Ip | 1421.80 | NIST | |
| Ip | 1434.00 | NIST | |
| Ip | 1434.00 | NIST | |
| Ip | 1434.00 | NIST | |
| Ip | 1433.00 | NIST | |
| Ip | 1432.00 | NIST | |
| Ip | 1433.00 | NIST | |
| Ip | 1404.80 | NIST | |
| Ip | 1407.40 | NIST | |
| Ip | 1427.80 | NIST | |
| Ip | 1409.60 | NIST | |
| Ip | 1428.90 | NIST | |
| Tboil | [488.00; 488.20] | K |
|
| Tboil | 488.20 | K | KDB |
| Tboil | 488.00 | K | NIST |
| Tboil | 488.20 | K | NIST |
| Tc | 668.20 | K | KDB |
| Tfus | [254.00; 254.15] | K |
|
| Tfus | 254.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 254.00 | K | KDB |
| Vc | 0.669 | m3/kmol | KDB |
| Zc | 0.2446260 | KDB |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 362.00 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [248.86; 580.74] | 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 | 5.75900e+00 | |||
| Coefficient B | 1.04992e+00 | |||
| Coefficient C | -6.24930e-04 | |||
| Coefficient D | 1.49990e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 248.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 305.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 356.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 401.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 441.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 476.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 507.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 535.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 559.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 580.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [360.68; 519.33] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46575e+01 | |||
| Coefficient B | -4.24108e+03 | |||
| Coefficient C | -6.55460e+01 | |||
| Temperature range, min. | 360.68 | |||
| Temperature range, max. | 519.33 | |||
| Pvap | 1.33 | kPa | 360.68 | Calculated Property |
| Pvap | 3.00 | kPa | 378.31 | Calculated Property |
| Pvap | 6.18 | kPa | 395.94 | Calculated Property |
| Pvap | 11.84 | kPa | 413.56 | Calculated Property |
| Pvap | 21.30 | kPa | 431.19 | Calculated Property |
| Pvap | 36.31 | kPa | 448.82 | Calculated Property |
| Pvap | 59.06 | kPa | 466.45 | Calculated Property |
| Pvap | 92.22 | kPa | 484.07 | Calculated Property |
| Pvap | 138.89 | kPa | 501.70 | Calculated Property |
| Pvap | 202.64 | kPa | 519.33 | Calculated Property |
| Pvap | [4.00; 2009.06] | kPa | [386.15; 668.16] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.15770e+01 | |||
| Coefficient B | -8.49994e+03 | |||
| Coefficient C | -6.44883e+00 | |||
| Coefficient D | 1.55993e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 386.15 | |||
| Temperature range, max. | 668.16 | |||
| Pvap | 4.00 | kPa | 386.15 | Calculated Property |
| Pvap | 13.13 | kPa | 417.48 | Calculated Property |
| Pvap | 35.60 | kPa | 448.82 | Calculated Property |
| Pvap | 82.96 | kPa | 480.15 | Calculated Property |
| Pvap | 171.33 | kPa | 511.49 | Calculated Property |
| Pvap | 320.86 | kPa | 542.82 | Calculated Property |
| Pvap | 554.60 | kPa | 574.16 | Calculated Property |
| Pvap | 897.28 | kPa | 605.49 | Calculated Property |
| Pvap | 1373.94 | kPa | 636.83 | Calculated Property |
| Pvap | 2009.06 | kPa | 668.16 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Dodecyne.
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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