Chemical Properties of 2-Propenoic acid, 6-methylheptyl ester (CAS 54774-91-3)

InChI

InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3

InChI Key

DXPPIEDUBFUSEZ-UHFFFAOYSA-N

Formula

C11H20O2

SMILES

C=CC(=O)OCCCCCC(C)C

Molecular Weight¹

184.28

CAS

54774-91-3

Other Names

• 6-Methylheptyl 2-propenoate
• 6-Methylheptyl prop-2-enoate
• 6-methylheptyl acrylate

• 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).
• 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	0.6209		Relay (1.0) Calculated Property
ΔfH°gas	-486.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.81	kJ/mol	Joback Calculated Property
ΔvapH°	59.79	kJ/mol	Relay (1.0) Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	2.932		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2030.89	kPa	Joback Calculated Property
Inp	[1219.00; 1235.00]
Inp	1232.00		NIST
Inp	1232.00		NIST
Inp	1219.00		NIST
Inp	1235.00		NIST
I	[1478.00; 1480.00]
I	1480.00		NIST
I	1478.00		NIST
Tboil	482.66	K	Relay (1.0) Calculated Property
Tc	673.96	K	Relay (1.0) Calculated Property
Tfus	228.12	K	Relay (1.0) Calculated Property
Vc	0.622	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.05; 566.97]	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			1.36250e+01
Coefficient B			9.79940e-01
Coefficient C			-5.06100e-04
Coefficient D			7.95000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.05	J/mol×K	273.00	Calculated Property
Cp,gas	300.48	J/mol×K	353.78	Calculated Property
Cp,gas	350.42	J/mol×K	434.56	Calculated Property
Cp,gas	395.10	J/mol×K	515.33	Calculated Property
Cp,gas	434.78	J/mol×K	596.11	Calculated Property
Cp,gas	469.71	J/mol×K	676.89	Calculated Property
Cp,gas	500.14	J/mol×K	757.67	Calculated Property
Cp,gas	526.33	J/mol×K	838.44	Calculated Property
Cp,gas	548.52	J/mol×K	919.22	Calculated Property
Cp,gas	566.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0079178; 0.0002269]	Pa×s	[239.30; 476.27]	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			-1.19785e+01
Coefficient B			1.70858e+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.			239.30
Temperature range, max.			476.27
η	0.0079178	Pa×s	239.30	Calculated Property
η	0.0039016	Pa×s	265.63	Calculated Property
η	0.0021843	Pa×s	291.96	Calculated Property
η	0.0013461	Pa×s	318.29	Calculated Property
η	0.0008932	Pa×s	344.62	Calculated Property
η	0.0006282	Pa×s	370.95	Calculated Property
η	0.0004630	Pa×s	397.28	Calculated Property
η	0.0003544	Pa×s	423.61	Calculated Property
η	0.0002799	Pa×s	449.94	Calculated Property
η	0.0002269	Pa×s	476.27	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, 6-methylheptyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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