Chemical Properties of Heptanoic acid, pentyl ester (CAS 7493-82-5)

InChI

InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

InChI Key

PSQMUBJRXIGVIT-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCC(=O)OCCCCC

Molecular Weight¹

200.32

CAS

7493-82-5

Other Names

• pentyl 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	0.6941		Relay (1.0) Calculated Property
ΔfH°gas	-611.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.21	kJ/mol	Joback Calculated Property
ΔvapH°	65.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-3.96		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1787.88	kPa	Joback Calculated Property
Inp	1375.00		NIST
I	[1600.00; 1600.00]
I	1600.00		NIST
I	1600.00		NIST
Tboil	[396.15; 518.59]	K
Tboil	396.15 ± 5.00	K	NIST
Tboil	518.59 ± 0.30	K	NIST
Tc	692.96	K	Relay (1.0) Calculated Property
Tfus	[223.70; 224.20]	K
Tfus	224.20 ± 0.80	K	NIST
Tfus	223.70 ± 0.50	K	NIST
Vc	0.732	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[456.95; 543.20]	J/mol×K	[532.38; 699.52]
Cp,gas	456.95	J/mol×K	532.38	Joback Calculated Property
Cp,gas	472.88	J/mol×K	560.24	Joback Calculated Property
Cp,gas	488.18	J/mol×K	588.09	Joback Calculated Property
Cp,gas	502.84	J/mol×K	615.95	Joback Calculated Property
Cp,gas	516.90	J/mol×K	643.81	Joback Calculated Property
Cp,gas	530.35	J/mol×K	671.66	Joback Calculated Property
Cp,gas	543.20	J/mol×K	699.52	Joback Calculated Property
η	[0.0001735; 0.0052407]	Pa×s	[267.33; 532.38]
η	0.0052407	Pa×s	267.33	Joback Calculated Property
η	0.0019850	Pa×s	311.50	Joback Calculated Property
η	0.0009569	Pa×s	355.68	Joback Calculated Property
η	0.0005420	Pa×s	399.85	Joback Calculated Property
η	0.0003438	Pa×s	444.03	Joback Calculated Property
η	0.0002368	Pa×s	488.20	Joback Calculated Property
η	0.0001735	Pa×s	532.38	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[391.84; 549.30]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50918e+01
Coefficient B			-4.53798e+03
Coefficient C			-8.53070e+01
Temperature range, min.			391.84
Temperature range, max.			549.30
Pvap	1.33	kPa	391.84	Calculated Property
Pvap	2.97	kPa	409.34	Calculated Property
Pvap	6.08	kPa	426.83	Calculated Property
Pvap	11.61	kPa	444.33	Calculated Property
Pvap	20.89	kPa	461.82	Calculated Property
Pvap	35.67	kPa	479.32	Calculated Property
Pvap	58.21	kPa	496.81	Calculated Property
Pvap	91.27	kPa	514.31	Calculated Property
Pvap	138.15	kPa	531.80	Calculated Property
Pvap	202.66	kPa	549.30	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, pentyl 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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