- InChI
- InChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3
- InChI Key
- BGYICJVBGZQOCY-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCCCCCCOC(=O)CC
- Molecular Weight1
- 172.26
- CAS
- 2216-81-1
- Other Names
-
- ENT 21504
- Heptyl propanoate
- Heptyl propionate
- Propionic acid, heptyl ester
- n-Heptyl propionate
- ω : Acentric Factor.
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | 0.6158 | Relay (1.0) Calculated Property | |
| ΔfG° | -277.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -566.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.910 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2117.78 | kPa | Joback Calculated Property |
| Inp | [1162.00; 1202.00] |
|
|
| Inp | 1180.06 | NIST | |
| Inp | 1201.11 | NIST | |
| Inp | 1181.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1169.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1162.00 | NIST | |
| Inp | 1202.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1182.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1184.00 | NIST | |
| I | [1427.00; 1467.00] |
|
|
| I | 1445.00 | NIST | |
| I | Outlier 1427.00 | NIST | |
| I | 1460.00 | NIST | |
| I | 1467.00 | NIST | |
| I | 1444.00 | NIST | |
| I | 1461.00 | NIST | |
| I | 1438.00 | NIST | |
| I | 1445.70 | NIST | |
| I | 1446.66 | NIST | |
| I | 1447.76 | NIST | |
| I | 1444.07 | NIST | |
| I | 1455.00 | NIST | |
| I | 1455.00 | NIST | |
| I | 1445.00 | NIST | |
| I | 1461.00 | NIST | |
| I | 1444.07 | NIST | |
| Tboil | [481.20; 483.19] | K |
|
| Tboil | 483.19 ± 0.30 | K | NIST |
| Tboil | 481.20 ± 2.00 | K | NIST |
| Tc | 657.37 | K | Relay (1.0) Calculated Property |
| Tfus | 222.30 ± 0.50 | K | NIST |
| Vc | 0.622 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.76; 440.14] | J/mol×K | [486.62; 656.01] |
|
| Cp,gas | 361.76 | J/mol×K | 486.62 | Joback Calculated Property |
| Cp,gas | 376.18 | J/mol×K | 514.85 | Joback Calculated Property |
| Cp,gas | 390.06 | J/mol×K | 543.08 | Joback Calculated Property |
| Cp,gas | 403.38 | J/mol×K | 571.32 | Joback Calculated Property |
| Cp,gas | 416.17 | J/mol×K | 599.55 | Joback Calculated Property |
| Cp,gas | 428.42 | J/mol×K | 627.78 | Joback Calculated Property |
| Cp,gas | 440.14 | J/mol×K | 656.01 | Joback Calculated Property |
| η | [0.0002084; 0.0058393] | Pa×s | [244.79; 486.62] |
|
| η | 0.0058393 | Pa×s | 244.79 | Joback Calculated Property |
| η | 0.0022625 | Pa×s | 285.10 | Joback Calculated Property |
| η | 0.0011087 | Pa×s | 325.40 | Joback Calculated Property |
| η | 0.0006358 | Pa×s | 365.70 | Joback Calculated Property |
| η | 0.0004072 | Pa×s | 406.01 | Joback Calculated Property |
| η | 0.0002826 | Pa×s | 446.31 | Joback Calculated Property |
| η | 0.0002084 | Pa×s | 486.62 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [364.42; 511.90] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51545e+01 | |||
| Coefficient B | -4.29586e+03 | |||
| Coefficient C | -7.54660e+01 | |||
| Temperature range, min. | 364.42 | |||
| Temperature range, max. | 511.90 | |||
| Pvap | 1.33 | kPa | 364.42 | Calculated Property |
| Pvap | 2.96 | kPa | 380.81 | Calculated Property |
| Pvap | 6.06 | kPa | 397.19 | Calculated Property |
| Pvap | 11.58 | kPa | 413.58 | Calculated Property |
| Pvap | 20.83 | kPa | 429.97 | Calculated Property |
| Pvap | 35.58 | kPa | 446.35 | Calculated Property |
| Pvap | 58.09 | kPa | 462.74 | Calculated Property |
| Pvap | 91.13 | kPa | 479.13 | Calculated Property |
| Pvap | 138.03 | kPa | 495.51 | Calculated Property |
| Pvap | 202.64 | kPa | 511.90 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, heptyl ester.
Sources
- 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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