Chemical Properties of 2-Propenoic acid, hexyl ester (CAS 2499-95-8)

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3

InChI Key

LNMQRPPRQDGUDR-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

C=CC(=O)OCCCCCC

Molecular Weight¹

156.23

CAS

2499-95-8

Other Names

• 2-Propenoic acid,n-hexyl ester
• Acrylic acid, hexyl ester
• Ageflex FA-6
• Ageflex N-HA
• Hexyl 2-propenoate
• Hexyl acrylate
• N-hexyl acrylate
• NSC 11786

• 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	0.5802		Relay (1.0) Calculated Property
ΔfH°gas	-430.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.15	kJ/mol	Joback Calculated Property
ΔvapH°	53.38	kJ/mol	Relay (1.0) Calculated Property
IE	10.06	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	2.296		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2414.74	kPa	Joback Calculated Property
Inp	[1066.00; 1077.00]
Inp	1075.00		NIST
Inp	1075.00		NIST
Inp	1073.00		NIST
Inp	1073.00		NIST
Inp	1077.00		NIST
Inp	1066.00		NIST
Inp	1068.00		NIST
Inp	1068.00		NIST
Ip	[1362.00; 1392.00]
Ip	1370.00		NIST
Ip	1374.00		NIST
Ip	1388.00		NIST
Ip	1392.00		NIST
Ip	1362.00		NIST
Tboil	452.85	K	Relay (1.0) Calculated Property
Tc	650.80	K	Relay (1.0) Calculated Property
Tfus	228.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.532	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.93; 463.25]	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			1.71250e+01
Coefficient B			7.84020e-01
Coefficient C			-3.94100e-04
Coefficient D			5.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.93	J/mol×K	273.00	Calculated Property
Cp,gas	247.66	J/mol×K	353.78	Calculated Property
Cp,gas	288.02	J/mol×K	434.56	Calculated Property
Cp,gas	324.19	J/mol×K	515.33	Calculated Property
Cp,gas	356.35	J/mol×K	596.11	Calculated Property
Cp,gas	384.68	J/mol×K	676.89	Calculated Property
Cp,gas	409.36	J/mol×K	757.67	Calculated Property
Cp,gas	430.56	J/mol×K	838.44	Calculated Property
Cp,gas	448.46	J/mol×K	919.22	Calculated Property
Cp,gas	463.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0060117; 0.0002553]	Pa×s	[228.15; 444.03]	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			-1.16117e+01
Coefficient B			1.48244e+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.			228.15
Temperature range, max.			444.03
η	0.0060117	Pa×s	228.15	Calculated Property
η	0.0032400	Pa×s	252.14	Calculated Property
η	0.0019442	Pa×s	276.12	Calculated Property
η	0.0012658	Pa×s	300.11	Calculated Property
η	0.0008782	Pa×s	324.10	Calculated Property
η	0.0006408	Pa×s	348.08	Calculated Property
η	0.0004869	Pa×s	372.07	Calculated Property
η	0.0003825	Pa×s	396.05	Calculated Property
η	0.0003089	Pa×s	420.04	Calculated Property
η	0.0002553	Pa×s	444.03	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[354.34; 489.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58377e+01
Coefficient B			-4.40236e+03
Coefficient C			-7.12340e+01
Temperature range, min.			354.34
Temperature range, max.			489.46
Pvap	1.33	kPa	354.34	Calculated Property
Pvap	2.92	kPa	369.35	Calculated Property
Pvap	5.92	kPa	384.37	Calculated Property
Pvap	11.27	kPa	399.38	Calculated Property
Pvap	20.26	kPa	414.39	Calculated Property
Pvap	34.69	kPa	429.41	Calculated Property
Pvap	56.88	kPa	444.42	Calculated Property
Pvap	89.77	kPa	459.43	Calculated Property
Pvap	136.93	kPa	474.45	Calculated Property
Pvap	202.64	kPa	489.46	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, hexyl 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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