Chemical Properties of OCTANOIC ACID, PROPYL ESTER (CAS 624-13-5)

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3

InChI Key

IDHBLVYDNJDWNO-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCCC(=O)OCCC

Molecular Weight¹

186.30

CAS

624-13-5

Other Names

• Propyl caprylate
• Propyl octanoate
• n-Propyl n-octanoate
• n-propyl octanoate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.6547		Relay (1.0) Calculated Property
ΔfH°gas	-591.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	60.39	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-3.66		Relay (1.0) Calculated Property
logPoct/wat	3.300		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[1232.00; 1296.00]
Inp	1274.00		NIST
Inp	1277.00		NIST
Inp	1277.00		NIST
Inp	1277.00		NIST
Inp	1277.00		NIST
Inp	1290.00		NIST
Inp	1292.00		NIST
Inp	1270.00		NIST
Inp	1274.00		NIST
Inp	1277.00		NIST
Inp	1290.00		NIST
Inp	1294.00		NIST
Inp	1296.00		NIST
Inp	1282.00		NIST
Inp	Outlier 1232.00		NIST
Inp	1234.00		NIST
Inp	1234.00		NIST
Inp	1292.00		NIST
Inp	1277.00		NIST
Inp	1277.00		NIST
Inp	1290.00		NIST
Inp	1234.00		NIST
I	[1498.00; 1539.00]
I	1526.00		NIST
I	1514.00		NIST
I	1530.00		NIST
I	1523.00		NIST
I	1504.00		NIST
I	1508.00		NIST
I	1507.00		NIST
I	1510.00		NIST
I	1507.00		NIST
I	1510.00		NIST
I	1509.00		NIST
I	1498.00		NIST
I	Outlier 1539.00		NIST
I	1504.00		NIST
I	1510.00		NIST
I	1509.00		NIST
Tboil	[497.90; 499.58]	K
Tboil	499.58 ± 0.30	K	NIST
Tboil	497.90 ± 2.00	K	NIST
Tc	672.84	K	Relay (1.0) Calculated Property
Tfus	[227.00; 228.20]	K
Tfus	228.20 ± 0.80	K	NIST
Tfus	227.00 ± 0.50	K	NIST
Vc	0.677	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	[408.44; 491.00]	J/mol×K	[509.50; 677.72]
Cp,gas	408.44	J/mol×K	509.50	Joback Calculated Property
Cp,gas	423.66	J/mol×K	537.54	Joback Calculated Property
Cp,gas	438.29	J/mol×K	565.57	Joback Calculated Property
Cp,gas	452.33	J/mol×K	593.61	Joback Calculated Property
Cp,gas	465.79	J/mol×K	621.65	Joback Calculated Property
Cp,gas	478.67	J/mol×K	649.69	Joback Calculated Property
Cp,gas	491.00	J/mol×K	677.72	Joback Calculated Property
η	[0.0001909; 0.0055647]	Pa×s	[256.06; 509.50]
η	0.0055647	Pa×s	256.06	Joback Calculated Property
η	0.0021307	Pa×s	298.30	Joback Calculated Property
η	0.0010352	Pa×s	340.54	Joback Calculated Property
η	0.0005899	Pa×s	382.78	Joback Calculated Property
η	0.0003758	Pa×s	425.02	Joback Calculated Property
η	0.0002598	Pa×s	467.26	Joback Calculated Property
η	0.0001909	Pa×s	509.50	Joback Calculated Property
ΔvapH	[58.20; 58.80]	kJ/mol	[384.50; 421.50]
ΔvapH	58.20	kJ/mol	384.50	NIST
ΔvapH	58.80	kJ/mol	421.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[376.64; 521.92]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55685e+01
Coefficient B			-4.53255e+03
Coefficient C			-8.00250e+01
Temperature range, min.			376.64
Temperature range, max.			521.92
Pvap	1.33	kPa	376.64	Calculated Property
Pvap	2.93	kPa	392.78	Calculated Property
Pvap	5.97	kPa	408.92	Calculated Property
Pvap	11.38	kPa	425.07	Calculated Property
Pvap	20.48	kPa	441.21	Calculated Property
Pvap	35.03	kPa	457.35	Calculated Property
Pvap	57.34	kPa	473.49	Calculated Property
Pvap	90.29	kPa	489.64	Calculated Property
Pvap	137.35	kPa	505.78	Calculated Property
Pvap	202.64	kPa	521.92	Calculated Property

Similar Compounds

Find more compounds similar to OCTANOIC ACID, PROPYL 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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