- InChI
- InChI=1S/C7H16O2/c1-2-3-4-5-6-7-9-8/h8H,2-7H2,1H3
- InChI Key
- XIOGAMSXYSPUSI-UHFFFAOYSA-N
- Formula
- C7H16O2
- SMILES
- CCCCCCCOO
- Molecular Weight1
- 132.20
- Other Names
-
- 1-Heptyl hydroperoxide
- 1-Hydroperoxyheptane
- Heptyl hydroperoxide
- n-C7H15OOH
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6835 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4698.20 ± 5.00 | kJ/mol | NIST |
| ΔfG° | -233.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -281.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.48; 9.88] | eV |
|
| IE | 9.48 ± 0.03 | eV | NIST |
| IE | 9.88 | eV | NIST |
| log10WS | -1.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.446 | Crippen Calculated Property | |
| McVol | 121.230 | ml/mol | McGowan Calculated Property |
| Pc | 3035.62 | kPa | Joback Calculated Property |
| Tboil | 444.06 | K | Relay (1.0) Calculated Property |
| Tc | 655.91 | K | Relay (1.0) Calculated Property |
| Tfus | 308.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.473 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.88; 417.64] | 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 | 2.73160e+01 | |||
| Coefficient B | 6.39620e-01 | |||
| Coefficient C | -2.76400e-04 | |||
| Coefficient D | 2.71000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 220.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 255.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 287.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 316.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 342.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 365.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 385.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 402.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 417.64 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0038277; 0.0002367] | Pa×s | [308.65; 444.48] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.46737e+01 | |||
| Coefficient B | 2.81124e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 308.65 | |||
| Temperature range, max. | 444.48 | |||
| η | 0.0038277 | Pa×s | 308.65 | Calculated Property |
| η | 0.0025034 | Pa×s | 323.74 | Calculated Property |
| η | 0.0017004 | Pa×s | 338.83 | Calculated Property |
| η | 0.0011937 | Pa×s | 353.93 | Calculated Property |
| η | 0.0008626 | Pa×s | 369.02 | Calculated Property |
| η | 0.0006395 | Pa×s | 384.11 | Calculated Property |
| η | 0.0004849 | Pa×s | 399.20 | Calculated Property |
| η | 0.0003752 | Pa×s | 414.30 | Calculated Property |
| η | 0.0002956 | Pa×s | 429.39 | Calculated Property |
| η | 0.0002367 | Pa×s | 444.48 | Calculated Property |
Similar Compounds
Find more compounds similar to Hydroperoxide, heptyl.
Sources
- 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
- McGowan Method
- NIST Webbook
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