Chemical Properties of Hexanedioic acid, diheptyl ester (CAS 14697-48-4)

InChI

InChI=1S/C20H38O4/c1-3-5-7-9-13-17-23-19(21)15-11-12-16-20(22)24-18-14-10-8-6-4-2/h3-18H2,1-2H3

InChI Key

SITULKFUBJXOJH-UHFFFAOYSA-N

Formula

C20H38O4

SMILES

CCCCCCCOC(=O)CCCCC(=O)OCCCCCCC

Molecular Weight¹

342.51

CAS

14697-48-4

Other Names

• adipic acid, diheptyl ester
• diheptyl adipate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0508		Relay (1.0) Calculated Property
ΔfH°gas	-1070.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.29	kJ/mol	Joback Calculated Property
ΔvapH°	98.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	5.574		Crippen Calculated Property
McVol	307.540	ml/mol	McGowan Calculated Property
Pc	1022.04	kPa	Joback Calculated Property
Inp	[2331.00; 2331.00]
Inp	2331.00		NIST
Inp	2331.00		NIST
Tboil	612.22	K	Relay (1.0) Calculated Property
Tc	780.66	K	Relay (1.0) Calculated Property
Tfus	277.95	K	Relay (1.0) Calculated Property
Vc	1.201	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[462.43; 1067.37]	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			3.55260e+01
Coefficient B			1.79424e+00
Coefficient C			-8.75000e-04
Coefficient D			1.12600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	462.43	J/mol×K	273.00	Calculated Property
Cp,gas	565.76	J/mol×K	353.78	Calculated Property
Cp,gas	659.23	J/mol×K	434.56	Calculated Property
Cp,gas	743.20	J/mol×K	515.33	Calculated Property
Cp,gas	818.01	J/mol×K	596.11	Calculated Property
Cp,gas	884.04	J/mol×K	676.89	Calculated Property
Cp,gas	941.64	J/mol×K	757.67	Calculated Property
Cp,gas	991.15	J/mol×K	838.44	Calculated Property
Cp,gas	1032.94	J/mol×K	919.22	Calculated Property
Cp,gas	1067.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015283; 0.0000785]	Pa×s	[399.82; 665.53]	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			-1.39197e+01
Coefficient B			2.97308e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			399.82
Temperature range, max.			665.53
η	0.0015283	Pa×s	399.82	Calculated Property
η	0.0009165	Pa×s	429.34	Calculated Property
η	0.0005870	Pa×s	458.87	Calculated Property
η	0.0003968	Pa×s	488.39	Calculated Property
η	0.0002804	Pa×s	517.92	Calculated Property
η	0.0002058	Pa×s	547.44	Calculated Property
η	0.0001558	Pa×s	576.96	Calculated Property
η	0.0001213	Pa×s	606.49	Calculated Property
η	0.0000966	Pa×s	636.01	Calculated Property
η	0.0000785	Pa×s	665.53	Calculated Property

Similar Compounds

Find more compounds similar to Hexanedioic acid, diheptyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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