Chemical Properties of 2-(Heptyloxycarbonyl)benzoic acid (CAS 24539-58-0)

InChI

InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)

InChI Key

DMVQNBGDYPFJCC-UHFFFAOYSA-N

Formula

C15H20O4

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)O

Molecular Weight¹

264.32

CAS

24539-58-0

• 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	0.9949		Relay (1.0) Calculated Property
ΔfH°gas	-744.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.77	kJ/mol	Joback Calculated Property
ΔvapH°	106.20	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.512		Crippen Calculated Property
McVol	213.330	ml/mol	McGowan Calculated Property
Pc	1978.82	kPa	Joback Calculated Property
Inp	[2128.00; 2128.00]
Inp	2128.00		NIST
Inp	2128.00		NIST
Tboil	608.19	K	Relay (1.0) Calculated Property
Tc	847.21	K	Relay (1.0) Calculated Property
Tfus	341.06	K	Relay (1.0) Calculated Property
Vc	0.795	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	[298.94; 690.52]	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			-3.44000e-01
Coefficient B			1.28642e+00
Coefficient C			-7.34360e-04
Coefficient D			1.38800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	298.94	J/mol×K	273.00	Calculated Property
Cp,gas	369.00	J/mol×K	353.78	Calculated Property
Cp,gas	431.39	J/mol×K	434.56	Calculated Property
Cp,gas	486.56	J/mol×K	515.33	Calculated Property
Cp,gas	534.95	J/mol×K	596.11	Calculated Property
Cp,gas	577.00	J/mol×K	676.89	Calculated Property
Cp,gas	613.14	J/mol×K	757.67	Calculated Property
Cp,gas	643.81	J/mol×K	838.44	Calculated Property
Cp,gas	669.46	J/mol×K	919.22	Calculated Property
Cp,gas	690.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006450; 0.0001340]	Pa×s	[500.68; 690.31]	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			-1.30658e+01
Coefficient B			2.86366e+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.			500.68
Temperature range, max.			690.31
η	0.0006450	Pa×s	500.68	Calculated Property
η	0.0005120	Pa×s	521.75	Calculated Property
η	0.0004137	Pa×s	542.82	Calculated Property
η	0.0003397	Pa×s	563.89	Calculated Property
η	0.0002829	Pa×s	584.96	Calculated Property
η	0.0002386	Pa×s	606.03	Calculated Property
η	0.0002036	Pa×s	627.10	Calculated Property
η	0.0001755	Pa×s	648.17	Calculated Property
η	0.0001527	Pa×s	669.24	Calculated Property
η	0.0001340	Pa×s	690.31	Calculated Property

Similar Compounds

Find more compounds similar to 2-(Heptyloxycarbonyl)benzoic acid.

Sources

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

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