- InChI
- InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
- InChI Key
- MCRZWYDXIGCFKO-UHFFFAOYSA-N
- Formula
- C7H12O4
- SMILES
- CCCCC(C(=O)O)C(=O)O
- Molecular Weight1
- 160.17
- CAS
- 534-59-8
- Other Names
-
- 1,1-Pentanedicarboxylic acid
- 2-Butylmalonate
- 2-Butylmalonic acid
- 2-n-Butylmalonic acid
- Butylmalonate
- Malonic acid, butyl-
- Propanedioic acid, butyl-
- n-Butylmalonic acid
- «alpha»-Carboxycaproic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid 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).
- ΔsubH° : Enthalpy of sublimation 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 | 0.8064 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3475.70 | kJ/mol | NIST |
| ΔfG° | -682.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -873.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.65 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 124.60 ± 2.30 | kJ/mol | NIST |
| ΔvapH° | 61.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.962 | Crippen Calculated Property | |
| McVol | 124.370 | ml/mol | McGowan Calculated Property |
| Pc | 3443.98 | kPa | Joback Calculated Property |
| Tboil | 507.42 | K | Relay (1.0) Calculated Property |
| Tc | 725.55 | K | Relay (1.0) Calculated Property |
| Tfus | 377.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.451 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.91; 402.56] | 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 | 4.04300e+00 | |||
| Coefficient B | 7.76320e-01 | |||
| Coefficient C | -5.05400e-04 | |||
| Coefficient D | 1.27600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 287.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 314.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 337.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 357.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 374.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 389.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 402.56 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034443; 0.0002864] | Pa×s | [377.65; 598.53] |
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 | -1.24108e+01 | |||
| Coefficient B | 2.54526e+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. | 377.65 | |||
| Temperature range, max. | 598.53 | |||
| η | 0.0034443 | Pa×s | 377.65 | Calculated Property |
| η | 0.0022829 | Pa×s | 402.19 | Calculated Property |
| η | 0.0015864 | Pa×s | 426.74 | Calculated Property |
| η | 0.0011469 | Pa×s | 451.28 | Calculated Property |
| η | 0.0008574 | Pa×s | 475.82 | Calculated Property |
| η | 0.0006596 | Pa×s | 500.36 | Calculated Property |
| η | 0.0005199 | Pa×s | 524.91 | Calculated Property |
| η | 0.0004187 | Pa×s | 549.45 | Calculated Property |
| η | 0.0003435 | Pa×s | 573.99 | Calculated Property |
| η | 0.0002864 | Pa×s | 598.53 | Calculated Property |
Similar Compounds
Find more compounds similar to Butylmalonic acid.
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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