- InChI
- InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
- InChI Key
- NTHGIYFSMNNHSC-UHFFFAOYSA-N
- Formula
- C5H11NO3
- SMILES
- CC(C)CCO[N+](=O)[O-]
- Molecular Weight1
- 133.15
- CAS
- 543-87-3
- Other Names
-
- 3-Methyl-1-butanol nitrate
- 3-Methylbutyl nitrate
- Isopentyl alcohol, nitrate
- Isopentyl nitrate
- iso-Amylnitrate
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4957 | Relay (1.0) Calculated Property | |
| ΔfG° | -80.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -225.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.241 | Crippen Calculated Property | |
| McVol | 104.600 | ml/mol | McGowan Calculated Property |
| Pc | 3480.65 | kPa | Joback Calculated Property |
| I | 1170.00 | NIST | |
| Tboil | 416.51 | K | Relay (1.0) Calculated Property |
| Tc | 600.58 | K | Relay (1.0) Calculated Property |
| Tfus | 183.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.375 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.11; 288.32] | J/mol×K | [487.62; 695.13] | 
|
| Cp,gas | 231.11 | J/mol×K | 487.62 | Joback Calculated Property |
| Cp,gas | 241.83 | J/mol×K | 522.21 | Joback Calculated Property |
| Cp,gas | 252.06 | J/mol×K | 556.79 | Joback Calculated Property |
| Cp,gas | 261.83 | J/mol×K | 591.38 | Joback Calculated Property |
| Cp,gas | 271.12 | J/mol×K | 625.96 | Joback Calculated Property |
| Cp,gas | 279.95 | J/mol×K | 660.55 | Joback Calculated Property |
| Cp,gas | 288.32 | J/mol×K | 695.13 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [313.92; 447.33] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49402e+01 | |||
| Coefficient B | -3.74652e+03 | |||
| Coefficient C | -5.82300e+01 | |||
| Temperature range, min. | 313.92 | |||
| Temperature range, max. | 447.33 | |||
| Pvap | 1.33 | kPa | 313.92 | Calculated Property |
| Pvap | 2.98 | kPa | 328.74 | Calculated Property |
| Pvap | 6.11 | kPa | 343.57 | Calculated Property |
| Pvap | 11.69 | kPa | 358.39 | Calculated Property |
| Pvap | 21.03 | kPa | 373.21 | Calculated Property |
| Pvap | 35.89 | kPa | 388.04 | Calculated Property |
| Pvap | 58.50 | kPa | 402.86 | Calculated Property |
| Pvap | 91.59 | kPa | 417.68 | Calculated Property |
| Pvap | 138.40 | kPa | 432.51 | Calculated Property |
| Pvap | 202.65 | kPa | 447.33 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanol, 3-methyl-, nitrate.
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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