Chemical Properties of Octanoic acid, 2-propenyl ester (CAS 4230-97-1)

InChI

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3

InChI Key

PZGMUSDNQDCNAG-UHFFFAOYSA-N

Formula

C11H20O2

SMILES

C=CCOC(=O)CCCCCCC

Molecular Weight¹

184.28

CAS

4230-97-1

Other Names

• Allyl caprylate
• Allyl n-octanoate
• Allyl octanoate
• Octanoic acid, allyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.6078		Relay (1.0) Calculated Property
ΔfG°	-180.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-472.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.34	kJ/mol	Joback Calculated Property
ΔvapH°	59.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	3.076		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2016.32	kPa	Joback Calculated Property
Inp	[1257.00; 1265.00]
Inp	1261.00		NIST
Inp	1262.00		NIST
Inp	1257.00		NIST
Inp	1265.00		NIST
Inp	1261.00		NIST
Inp	1257.00		NIST
Inp	1265.00		NIST
I	[1554.00; 1571.00]
I	1571.00		NIST
I	1559.00		NIST
I	1566.00		NIST
I	1554.00		NIST
Tboil	491.27	K	Relay (1.0) Calculated Property
Tc	678.07	K	Relay (1.0) Calculated Property
Tfus	217.85	K	Relay (1.0) Calculated Property
Vc	0.628	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.36; 566.43]	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			1.53070e+01
Coefficient B			9.74020e-01
Coefficient C			-5.02900e-04
Coefficient D			8.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.36	J/mol×K	273.00	Calculated Property
Cp,gas	300.49	J/mol×K	353.78	Calculated Property
Cp,gas	350.17	J/mol×K	434.56	Calculated Property
Cp,gas	394.65	J/mol×K	515.33	Calculated Property
Cp,gas	434.17	J/mol×K	596.11	Calculated Property
Cp,gas	469.00	J/mol×K	676.89	Calculated Property
Cp,gas	499.39	J/mol×K	757.67	Calculated Property
Cp,gas	525.59	J/mol×K	838.44	Calculated Property
Cp,gas	547.85	J/mol×K	919.22	Calculated Property
Cp,gas	566.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0051204; 0.0002433]	Pa×s	[254.30; 474.19]	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			-1.18445e+01
Coefficient B			1.67076e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			254.30
Temperature range, max.			474.19
η	0.0051204	Pa×s	254.30	Calculated Property
η	0.0028787	Pa×s	278.73	Calculated Property
η	0.0017758	Pa×s	303.17	Calculated Property
η	0.0011773	Pa×s	327.60	Calculated Property
η	0.0008264	Pa×s	352.03	Calculated Property
η	0.0006073	Pa×s	376.46	Calculated Property
η	0.0004634	Pa×s	400.90	Calculated Property
η	0.0003647	Pa×s	425.33	Calculated Property
η	0.0002946	Pa×s	449.76	Calculated Property
η	0.0002433	Pa×s	474.19	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[379.22; 530.85]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52377e+01
Coefficient B			-4.47881e+03
Coefficient C			-7.96360e+01
Temperature range, min.			379.22
Temperature range, max.			530.85
Pvap	1.33	kPa	379.22	Calculated Property
Pvap	2.96	kPa	396.07	Calculated Property
Pvap	6.04	kPa	412.92	Calculated Property
Pvap	11.54	kPa	429.76	Calculated Property
Pvap	20.76	kPa	446.61	Calculated Property
Pvap	35.47	kPa	463.46	Calculated Property
Pvap	57.94	kPa	480.31	Calculated Property
Pvap	90.96	kPa	497.15	Calculated Property
Pvap	137.90	kPa	514.00	Calculated Property
Pvap	202.66	kPa	530.85	Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid, 2-propenyl 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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