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_p : 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
Ip	[1498.00; 1539.00]
Ip	1526.00		NIST
Ip	1514.00		NIST
Ip	1530.00		NIST
Ip	1523.00		NIST
Ip	1504.00		NIST
Ip	1508.00		NIST
Ip	1507.00		NIST
Ip	1510.00		NIST
Ip	1507.00		NIST
Ip	1510.00		NIST
Ip	1509.00		NIST
Ip	1498.00		NIST
Ip	Outlier 1539.00		NIST
Ip	1504.00		NIST
Ip	1510.00		NIST
Ip	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	[226.95; 228.20]	K
Tfus	226.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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
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
Cp,gas	[255.17; 594.94]	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			1.82980e+01
Coefficient B			9.94040e-01
Coefficient C			-4.80000e-04
Coefficient D			6.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.17	J/mol×K	273.00	Calculated Property
Cp,gas	312.66	J/mol×K	353.78	Calculated Property
Cp,gas	364.76	J/mol×K	434.56	Calculated Property
Cp,gas	411.65	J/mol×K	515.33	Calculated Property
Cp,gas	453.55	J/mol×K	596.11	Calculated Property
Cp,gas	490.64	J/mol×K	676.89	Calculated Property
Cp,gas	523.13	J/mol×K	757.67	Calculated Property
Cp,gas	551.21	J/mol×K	838.44	Calculated Property
Cp,gas	575.08	J/mol×K	919.22	Calculated Property
Cp,gas	594.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0130844; 0.0002457]	Pa×s	[227.38; 474.41]	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			-1.19707e+01
Coefficient B			1.73592e+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.			227.38
Temperature range, max.			474.41
η	0.0130844	Pa×s	227.38	Calculated Property
η	0.0057497	Pa×s	254.83	Calculated Property
η	0.0029647	Pa×s	282.28	Calculated Property
η	0.0017191	Pa×s	309.72	Calculated Property
η	0.0010893	Pa×s	337.17	Calculated Property
η	0.0007393	Pa×s	364.62	Calculated Property
η	0.0005298	Pa×s	392.07	Calculated Property
η	0.0003965	Pa×s	419.51	Calculated Property
η	0.0003076	Pa×s	446.96	Calculated Property
η	0.0002457	Pa×s	474.41	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[376.64; 521.92]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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