- InChI
- InChI=1S/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3
- InChI Key
- YJARPRLGQQFGOI-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CCCCCCCOC(=O)CCCC
- Molecular Weight1
- 200.32
- CAS
- 5451-80-9
- Other Names
-
- 39840N
- ENT 30517
- Heptyl pentanoate
- Heptyl valerate
- Valeric acid, heptyl ester
- 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 | 0.6940 | Relay (1.0) Calculated Property | |
| ΔfG° | -260.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -611.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.690 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1787.88 | kPa | Joback Calculated Property |
| Inp | [1372.00; 1376.00] |
|
|
| Inp | 1372.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Ip | [1614.00; 1614.00] |
|
|
| Ip | 1614.00 | NIST | |
| Ip | 1614.00 | NIST | |
| Tboil | [516.80; 518.36] | K |
|
| Tboil | 518.36 ± 0.30 | K | NIST |
| Tboil | 516.80 ± 2.00 | K | NIST |
| Tc | 690.29 | K | Relay (1.0) Calculated Property |
| Tfus | [226.75; 226.80] | K |
|
| Tfus | 226.75 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 226.80 ± 0.50 | K | NIST |
| Vc | 0.732 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [276.38; 646.53] | 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 | 1.73890e+01 | |||
| Coefficient B | 1.08904e+00 | |||
| Coefficient C | -5.34400e-04 | |||
| Coefficient D | 7.45000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 276.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 339.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 395.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 446.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 492.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 532.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 568.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 598.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 624.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 646.53 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0178269; 0.0002341] | Pa×s | [226.78; 489.67] |
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 | -1.20971e+01 | |||
| Coefficient B | 1.83008e+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. | 226.78 | |||
| Temperature range, max. | 489.67 | |||
| η | 0.0178269 | Pa×s | 226.78 | Calculated Property |
| η | 0.0070983 | Pa×s | 255.99 | Calculated Property |
| η | 0.0034131 | Pa×s | 285.20 | Calculated Property |
| η | 0.0018803 | Pa×s | 314.41 | Calculated Property |
| η | 0.0011464 | Pa×s | 343.62 | Calculated Property |
| η | 0.0007553 | Pa×s | 372.83 | Calculated Property |
| η | 0.0005287 | Pa×s | 402.04 | Calculated Property |
| η | 0.0003884 | Pa×s | 431.25 | Calculated Property |
| η | 0.0002968 | Pa×s | 460.46 | Calculated Property |
| η | 0.0002341 | Pa×s | 489.67 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [391.68; 549.37] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50742e+01 | |||
| Coefficient B | -4.53104e+03 | |||
| Coefficient C | -8.52510e+01 | |||
| Temperature range, min. | 391.68 | |||
| Temperature range, max. | 549.37 | |||
| Pvap | 1.33 | kPa | 391.68 | Calculated Property |
| Pvap | 2.97 | kPa | 409.20 | Calculated Property |
| Pvap | 6.08 | kPa | 426.72 | Calculated Property |
| Pvap | 11.62 | kPa | 444.24 | Calculated Property |
| Pvap | 20.91 | kPa | 461.76 | Calculated Property |
| Pvap | 35.70 | kPa | 479.29 | Calculated Property |
| Pvap | 58.25 | kPa | 496.81 | Calculated Property |
| Pvap | 91.31 | kPa | 514.33 | Calculated Property |
| Pvap | 138.18 | kPa | 531.85 | Calculated Property |
| Pvap | 202.66 | kPa | 549.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic 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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