Chemical Properties of 2-methyl-(E)-2-pentenal (CAS 14250-96-5)

InChI

InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+

InChI Key

IDEYZABHVQLHAF-GQCTYLIASA-N

Formula

C6H10O

SMILES

CCC=C(C)C=O

Molecular Weight¹

98.14

CAS

14250-96-5

Other Names

• (E)-2-Methylpent-2-enal
• trans-2-methyl-2-penten-1-al
• (E)-2-methyl-2-pentenal

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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	0.3172		Relay (1.0) Calculated Property
ΔfG°	-28.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-155.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.48	kJ/mol	Joback Calculated Property
ΔvapH°	41.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
Pc	3615.89	kPa	Joback Calculated Property
Inp	[810.00; 831.00]
Inp	820.00		NIST
Inp	821.00		NIST
Inp	818.00		NIST
Inp	820.00		NIST
Inp	831.00		NIST
Inp	810.00		NIST
Inp	831.00		NIST
Inp	820.00		NIST
I	[1153.00; 1176.00]
I	1176.00		NIST
I	1176.00		NIST
I	Outlier 1153.00		NIST
I	1176.00		NIST
I	1165.00		NIST
I	1175.00		NIST
I	1176.00		NIST
I	1175.00		NIST
Tboil	402.10	K	Relay (1.0) Calculated Property
Tc	616.40	K	Relay (1.0) Calculated Property
Tfus	187.09	K	Relay (1.0) Calculated Property
Vc	0.341	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l 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	[123.83; 288.80]	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			-5.03900e+00
Coefficient B			5.68240e-01
Coefficient C			-3.81700e-04
Coefficient D			1.07300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.83	J/mol×K	273.00	Calculated Property
Cp,gas	152.97	J/mol×K	353.78	Calculated Property
Cp,gas	178.62	J/mol×K	434.56	Calculated Property
Cp,gas	201.11	J/mol×K	515.33	Calculated Property
Cp,gas	220.79	J/mol×K	596.11	Calculated Property
Cp,gas	237.99	J/mol×K	676.89	Calculated Property
Cp,gas	253.05	J/mol×K	757.67	Calculated Property
Cp,gas	266.31	J/mol×K	838.44	Calculated Property
Cp,gas	278.12	J/mol×K	919.22	Calculated Property
Cp,gas	288.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-methyl-(E)-2-pentenal.

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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