- 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.
- Ip : 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 | |
| Ip | [1427.00; 1467.00] |
|
|
| Ip | 1445.00 | NIST | |
| Ip | Outlier 1427.00 | NIST | |
| Ip | 1460.00 | NIST | |
| Ip | 1467.00 | NIST | |
| Ip | 1444.00 | NIST | |
| Ip | 1461.00 | NIST | |
| Ip | 1438.00 | NIST | |
| Ip | 1445.70 | NIST | |
| Ip | 1446.66 | NIST | |
| Ip | 1447.76 | NIST | |
| Ip | 1444.07 | NIST | |
| Ip | 1455.00 | NIST | |
| Ip | 1455.00 | NIST | |
| Ip | 1445.00 | NIST | |
| Ip | 1461.00 | NIST | |
| Ip | 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 | [222.25; 222.30] | K |
|
| Tfus | 222.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 222.30 ± 0.50 | K | NIST |
| Vc | 0.622 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.96; 543.35] | 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 | 1.92070e+01 | |||
| Coefficient B | 8.99040e-01 | |||
| Coefficient C | -4.25600e-04 | |||
| Coefficient D | 5.07000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 233.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 286.24 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 333.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 376.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 414.64 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 448.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 478.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 503.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 525.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 543.35 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0115187; 0.0002549] | Pa×s | [222.28; 459.21] |
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 | -1.18499e+01 | |||
| Coefficient B | 1.64176e+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. | 222.28 | |||
| Temperature range, max. | 459.21 | |||
| η | 0.0115187 | Pa×s | 222.28 | Calculated Property |
| η | 0.0052688 | Pa×s | 248.60 | Calculated Property |
| η | 0.0027995 | Pa×s | 274.93 | Calculated Property |
| η | 0.0016613 | Pa×s | 301.25 | Calculated Property |
| η | 0.0010721 | Pa×s | 327.58 | Calculated Property |
| η | 0.0007384 | Pa×s | 353.90 | Calculated Property |
| η | 0.0005356 | Pa×s | 380.23 | Calculated Property |
| η | 0.0004050 | Pa×s | 406.56 | Calculated Property |
| η | 0.0003168 | Pa×s | 432.88 | Calculated Property |
| η | 0.0002549 | Pa×s | 459.21 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [364.42; 511.90] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- 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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