- InChI
- InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
- InChI Key
- DXNCZXXFRKPEPY-UHFFFAOYSA-N
- Formula
- C13H24O4
- SMILES
- O=C(O)CCCCCCCCCCCC(=O)O
- Molecular Weight1
- 244.33
- CAS
- 505-52-2
- Other Names
-
- .alpha.,.omega.-tridecanedioic acid
- 1,11-undecanedicarboxylic acid
- 1,13-tridecanedioic acid
- Brassilic acid
- brassylic acid
- tridecanedioic 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 1.1048 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -7397.30 ± 3.30 | kJ/mol | NIST |
| ΔfG° | -629.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -984.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.40 | kJ/mol | Vaporization, fusion and sublimation enthalpies of the dicarboxylic acids from C4 to C14 and C16 |
| ΔvapH° | 136.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.447 | Crippen Calculated Property | |
| McVol | 208.910 | ml/mol | McGowan Calculated Property |
| Pc | 1910.24 | kPa | Joback Calculated Property |
| Tboil | 580.31 | K | Relay (1.0) Calculated Property |
| Tc | 807.26 | K | Relay (1.0) Calculated Property |
| Tfus | [384.15; 387.50] | K |
|
| Tfus | 386.21 | K | Solubility of tridecanedioic acid in pure solvent systems: An experimental and computational study |
| Tfus | 384.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 387.50 ± 0.50 | K | NIST |
| Vc | 0.811 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [45.30; 49.40] | kJ/mol | [386.30; 387.50] |
|
| ΔfusH | 49.40 | kJ/mol | 386.30 | NIST |
| ΔfusH | 45.30 | kJ/mol | 387.50 | NIST |
| ΔfusS | 116.90 | J/mol×K | 387.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [308.50; 711.57] | 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 | 2.71000e-01 | |||
| Coefficient B | 1.34040e+00 | |||
| Coefficient C | -8.28600e-04 | |||
| Coefficient D | 1.99500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 308.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 379.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 442.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 498.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 547.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 589.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 626.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 659.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 687.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 711.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061708; 0.0001888] | Pa×s | [385.95; 686.76] |
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 | -1.30485e+01 | |||
| Coefficient B | 3.07240e+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. | 385.95 | |||
| Temperature range, max. | 686.76 | |||
| η | 0.0061708 | Pa×s | 385.95 | Calculated Property |
| η | 0.0032720 | Pa×s | 419.38 | Calculated Property |
| η | 0.0019053 | Pa×s | 452.80 | Calculated Property |
| η | 0.0011951 | Pa×s | 486.22 | Calculated Property |
| η | 0.0007960 | Pa×s | 519.64 | Calculated Property |
| η | 0.0005568 | Pa×s | 553.07 | Calculated Property |
| η | 0.0004057 | Pa×s | 586.49 | Calculated Property |
| η | 0.0003059 | Pa×s | 619.91 | Calculated Property |
| η | 0.0002374 | Pa×s | 653.33 | Calculated Property |
| η | 0.0001888 | Pa×s | 686.76 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [526.87; 727.52] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53406e+01 | |||
| Coefficient B | -6.02945e+03 | |||
| Coefficient C | -1.26323e+02 | |||
| Temperature range, min. | 526.87 | |||
| Temperature range, max. | 727.52 | |||
| Pvap | 1.33 | kPa | 526.87 | Calculated Property |
| Pvap | 2.95 | kPa | 549.16 | Calculated Property |
| Pvap | 6.02 | kPa | 571.46 | Calculated Property |
| Pvap | 11.49 | kPa | 593.75 | Calculated Property |
| Pvap | 20.67 | kPa | 616.05 | Calculated Property |
| Pvap | 35.33 | kPa | 638.34 | Calculated Property |
| Pvap | 57.75 | kPa | 660.64 | Calculated Property |
| Pvap | 90.75 | kPa | 682.93 | Calculated Property |
| Pvap | 137.72 | kPa | 705.23 | Calculated Property |
| Pvap | 202.65 | kPa | 727.52 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,11-Undecanedioic acid.
Mixtures
- Methyl Alcohol + 1,11-Undecanedioic acid
- Ethanol + 1,11-Undecanedioic acid
- Acetic acid + 1,11-Undecanedioic acid
- Acetone + 1,11-Undecanedioic acid
- Ethyl Acetate + 1,11-Undecanedioic 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
- Vaporization, fusion and sublimation enthalpies of the dicarboxylic acids from C4 to C14 and C16
- Solubility of tridecanedioic acid in pure solvent systems: An experimental and computational study
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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