Chemical Properties of 3-Pentenoic acid, 4-methyl-, methyl ester (CAS 2258-65-3)

InChI

InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4H,5H2,1-3H3

InChI Key

UBZQAEZHQYZZJG-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

COC(=O)CC=C(C)C

Molecular Weight¹

128.17

CAS

2258-65-3

Other Names

• methyl 4-methyl-3-pentenoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 : 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	0.3673		Relay (1.0) Calculated Property
ΔfH°gas	-397.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.15	kJ/mol	Joback Calculated Property
ΔvapH°	51.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-1.69		Relay (1.0) Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	2992.59	kPa	Joback Calculated Property
I	[1270.00; 1270.00]
I	1270.00		NIST
I	1270.00		NIST
Tboil	415.39	K	Relay (1.0) Calculated Property
Tc	602.55	K	Relay (1.0) Calculated Property
Tfus	198.39	K	Relay (1.0) Calculated Property
Vc	0.408	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	[156.46; 357.72]	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			8.06100e+00
Coefficient B			6.33960e-01
Coefficient C			-3.48500e-04
Coefficient D			6.42000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.46	J/mol×K	273.00	Calculated Property
Cp,gas	191.57	J/mol×K	353.78	Calculated Property
Cp,gas	223.01	J/mol×K	434.56	Calculated Property
Cp,gas	251.00	J/mol×K	515.33	Calculated Property
Cp,gas	275.73	J/mol×K	596.11	Calculated Property
Cp,gas	297.42	J/mol×K	676.89	Calculated Property
Cp,gas	316.26	J/mol×K	757.67	Calculated Property
Cp,gas	332.45	J/mol×K	838.44	Calculated Property
Cp,gas	346.20	J/mol×K	919.22	Calculated Property
Cp,gas	357.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentenoic acid, 4-methyl-, methyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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