Chemical Properties of 2,4-Heptadienal, 2,4-dimethyl- (CAS 42452-48-2)

InChI

InChI=1S/C9H14O/c1-4-5-8(2)6-9(3)7-10/h5-7H,4H2,1-3H3/b8-5+,9-6+

InChI Key

PHOBFHQBEYNKAL-XVYDYJIPSA-N

Formula

C9H14O

SMILES

CCC=C(C)C=C(C)C=O

Molecular Weight¹

138.21

CAS

42452-48-2

Other Names

• 2,4-Dimethyl-2,4-heptadienal

• 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.
• 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
ΔfG°	68.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-144.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.14	kJ/mol	Joback Calculated Property
ΔvapH°	54.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
logPoct/wat	2.488		Crippen Calculated Property
McVol	130.640	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[1090.00; 1129.00]
Inp	1090.00		NIST
Inp	1090.00		NIST
Inp	1129.00		NIST
Tboil	466.32	K	Relay (1.0) Calculated Property
Tc	674.36	K	Relay (1.0) Calculated Property
Tfus	224.90	K	Relay (1.0) Calculated Property
Vc	0.472	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	[173.62; 412.72]	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			-2.16390e+01
Coefficient B			8.73160e-01
Coefficient C			-6.31000e-04
Coefficient D			1.92200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.62	J/mol×K	273.00	Calculated Property
Cp,gas	216.80	J/mol×K	353.78	Calculated Property
Cp,gas	254.41	J/mol×K	434.56	Calculated Property
Cp,gas	287.06	J/mol×K	515.33	Calculated Property
Cp,gas	315.35	J/mol×K	596.11	Calculated Property
Cp,gas	339.89	J/mol×K	676.89	Calculated Property
Cp,gas	361.29	J/mol×K	757.67	Calculated Property
Cp,gas	380.16	J/mol×K	838.44	Calculated Property
Cp,gas	397.10	J/mol×K	919.22	Calculated Property
Cp,gas	412.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Heptadienal, 2,4-dimethyl-.

Sources

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

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