Chemical Properties of Heptanoic acid, hexyl ester (CAS 1119-06-8)

InChI

InChI=1S/C13H26O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3-12H2,1-2H3

InChI Key

IFOGOHVJHKKYCT-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCOC(=O)CCCCCC

Molecular Weight¹

214.34

CAS

1119-06-8

Other Names

• hexyl heptanoate

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.7292		Relay (1.0) Calculated Property
ΔfH°gas	-631.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.79	kJ/mol	Joback Calculated Property
ΔvapH°	69.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	-4.33		Relay (1.0) Calculated Property
logPoct/wat	4.080		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1651.11	kPa	Joback Calculated Property
Inp	[1470.00; 1470.00]
Inp	1470.00		NIST
Inp	1470.00		NIST
I	[1699.00; 1699.00]
I	1699.00		NIST
I	1699.00		NIST
Tboil	534.04 ± 0.30	K	NIST
Tc	707.70	K	Relay (1.0) Calculated Property
Tfus	225.30 ± 0.50	K	NIST
Vc	0.788	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	[297.60; 698.12]	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			1.64800e+01
Coefficient B			1.18404e+00
Coefficient C			-5.88800e-04
Coefficient D			8.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.60	J/mol×K	273.00	Calculated Property
Cp,gas	365.50	J/mol×K	353.78	Calculated Property
Cp,gas	426.91	J/mol×K	434.56	Calculated Property
Cp,gas	482.11	J/mol×K	515.33	Calculated Property
Cp,gas	531.37	J/mol×K	596.11	Calculated Property
Cp,gas	574.96	J/mol×K	676.89	Calculated Property
Cp,gas	613.16	J/mol×K	757.67	Calculated Property
Cp,gas	646.24	J/mol×K	838.44	Calculated Property
Cp,gas	674.47	J/mol×K	919.22	Calculated Property
Cp,gas	698.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0250319; 0.0002208]	Pa×s	[225.30; 505.02]	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			-1.22284e+01
Coefficient B			1.92424e+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.			225.30
Temperature range, max.			505.02
η	0.0250319	Pa×s	225.30	Calculated Property
η	0.0088886	Pa×s	256.38	Calculated Property
η	0.0039483	Pa×s	287.46	Calculated Property
η	0.0020547	Pa×s	318.54	Calculated Property
η	0.0012010	Pa×s	349.62	Calculated Property
η	0.0007663	Pa×s	380.70	Calculated Property
η	0.0005233	Pa×s	411.78	Calculated Property
η	0.0003770	Pa×s	442.86	Calculated Property
η	0.0002835	Pa×s	473.94	Calculated Property
η	0.0002208	Pa×s	505.02	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[404.32; 565.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51239e+01
Coefficient B			-4.66862e+03
Coefficient C			-8.96440e+01
Temperature range, min.			404.32
Temperature range, max.			565.43
Pvap	1.33	kPa	404.32	Calculated Property
Pvap	2.96	kPa	422.22	Calculated Property
Pvap	6.07	kPa	440.12	Calculated Property
Pvap	11.59	kPa	458.02	Calculated Property
Pvap	20.86	kPa	475.92	Calculated Property
Pvap	35.63	kPa	493.83	Calculated Property
Pvap	58.15	kPa	511.73	Calculated Property
Pvap	91.19	kPa	529.63	Calculated Property
Pvap	138.08	kPa	547.53	Calculated Property
Pvap	202.64	kPa	565.43	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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