Chemical Properties of hexyl hydrogen phthalate (CAS 24539-57-9)

InChI

InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)

InChI Key

XOSNGXNHDRYFEF-UHFFFAOYSA-N

Formula

C14H18O4

SMILES

CCCCCCOC(=O)c1ccccc1C(=O)O

Molecular Weight¹

250.29

CAS

24539-57-9

Other Names

• 2-(Hexyloxycarbonyl)benzoic acid

• 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	0.9562		Relay (1.0) Calculated Property
ΔfH°gas	-724.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.18	kJ/mol	Joback Calculated Property
ΔvapH°	102.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-3.85		Relay (1.0) Calculated Property
logPoct/wat	3.122		Crippen Calculated Property
McVol	199.240	ml/mol	McGowan Calculated Property
Pc	2159.31	kPa	Joback Calculated Property
Inp	[2023.00; 2023.00]
Inp	2023.00		NIST
Inp	2023.00		NIST
Tboil	600.52	K	Relay (1.0) Calculated Property
Tc	838.52	K	Relay (1.0) Calculated Property
Tfus	340.40	K	Relay (1.0) Calculated Property
Vc	0.739	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	[277.73; 638.92]	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			5.65000e-01
Coefficient B			1.19142e+00
Coefficient C			-6.79960e-04
Coefficient D			1.26900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	277.73	J/mol×K	273.00	Calculated Property
Cp,gas	342.58	J/mol×K	353.78	Calculated Property
Cp,gas	400.31	J/mol×K	434.56	Calculated Property
Cp,gas	451.33	J/mol×K	515.33	Calculated Property
Cp,gas	496.04	J/mol×K	596.11	Calculated Property
Cp,gas	534.84	J/mol×K	676.89	Calculated Property
Cp,gas	568.12	J/mol×K	757.67	Calculated Property
Cp,gas	596.30	J/mol×K	838.44	Calculated Property
Cp,gas	619.76	J/mol×K	919.22	Calculated Property
Cp,gas	638.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007013; 0.0001474]	Pa×s	[489.41; 675.70]	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			-1.29214e+01
Coefficient B			2.76950e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			489.41
Temperature range, max.			675.70
η	0.0007013	Pa×s	489.41	Calculated Property
η	0.0005575	Pa×s	510.11	Calculated Property
η	0.0004511	Pa×s	530.81	Calculated Property
η	0.0003709	Pa×s	551.51	Calculated Property
η	0.0003093	Pa×s	572.21	Calculated Property
η	0.0002612	Pa×s	592.91	Calculated Property
η	0.0002231	Pa×s	613.60	Calculated Property
η	0.0001925	Pa×s	634.30	Calculated Property
η	0.0001677	Pa×s	655.00	Calculated Property
η	0.0001474	Pa×s	675.70	Calculated Property

Similar Compounds

Find more compounds similar to hexyl hydrogen phthalate.

Sources

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

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