Chemical Properties of (E,Z)-2,4-heptadienal (CAS 4313-02-4)

InChI

InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+

InChI Key

SATICYYAWWYRAM-DNVGVPOPSA-N

Formula

C7H10O

SMILES

CC/C=C\C=C\C=O

Molecular Weight¹

110.16

CAS

4313-02-4

Other Names

• 2,4-Heptadienal, (E,Z)-
• (E; Z)-2,4-heptadienal
• (E)-2,(Z)-4-heptadienal
• (E,Z)-Hepta-2,4-dienal
• trans-2,cis-4-heptadienal

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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	0.3024		Relay (1.0) Calculated Property
ΔfG°	68.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-86.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.58	kJ/mol	Joback Calculated Property
ΔvapH°	49.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
logPoct/wat	1.708		Crippen Calculated Property
McVol	102.460	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Inp	[970.00; 1013.00]
Inp	975.00		NIST
Inp	976.00		NIST
Inp	975.00		NIST
Inp	997.00		NIST
Inp	1001.00		NIST
Inp	1002.00		NIST
Inp	1013.00		NIST
Inp	988.00		NIST
Inp	1000.00		NIST
Inp	990.00		NIST
Inp	1004.00		NIST
Inp	1011.00		NIST
Inp	970.00		NIST
Inp	985.00		NIST
Inp	996.00		NIST
Inp	980.00		NIST
Inp	998.00		NIST
Inp	1000.00		NIST
Inp	970.00		NIST
Inp	973.00		NIST
Inp	979.00		NIST
Inp	971.00		NIST
Inp	998.00		NIST
Inp	998.00		NIST
Inp	997.00		NIST
Inp	1000.00		NIST
Inp	975.00		NIST
Inp	980.00		NIST
Inp	979.00		NIST
Ip	[1430.00; 1480.00]
Ip	Outlier 1430.00		NIST
Ip	1435.00		NIST
Ip	1464.00		NIST
Ip	1464.00		NIST
Ip	1464.00		NIST
Ip	1464.00		NIST
Ip	1457.00		NIST
Ip	1457.00		NIST
Ip	1436.00		NIST
Ip	1453.00		NIST
Ip	1455.00		NIST
Ip	1460.00		NIST
Ip	1458.00		NIST
Ip	1457.00		NIST
Ip	1471.00		NIST
Ip	1479.00		NIST
Ip	1460.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1459.00		NIST
Ip	1454.00		NIST
Ip	Outlier 1430.00		NIST
Ip	Outlier 1430.00		NIST
Ip	1480.00		NIST
Ip	1450.00		NIST
Ip	1469.00		NIST
Ip	1478.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1479.00		NIST
Ip	1453.00		NIST
Ip	1471.00		NIST
Ip	1459.00		NIST
Ip	1450.00		NIST
Tboil	428.32	K	Relay (1.0) Calculated Property
Tc	633.35	K	Relay (1.0) Calculated Property
Tfus	240.55	K	Relay (1.0) Calculated Property
Vc	0.363	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	[130.88; 310.08]	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			-2.04390e+01
Coefficient B			6.83320e-01
Coefficient C			-5.17600e-04
Coefficient D			1.64800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	130.88	J/mol×K	273.00	Calculated Property
Cp,gas	163.82	J/mol×K	353.78	Calculated Property
Cp,gas	192.28	J/mol×K	434.56	Calculated Property
Cp,gas	216.79	J/mol×K	515.33	Calculated Property
Cp,gas	237.88	J/mol×K	596.11	Calculated Property
Cp,gas	256.05	J/mol×K	676.89	Calculated Property
Cp,gas	271.84	J/mol×K	757.67	Calculated Property
Cp,gas	285.76	J/mol×K	838.44	Calculated Property
Cp,gas	298.33	J/mol×K	919.22	Calculated Property
Cp,gas	310.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039290; 0.0002090]	Pa×s	[200.49; 424.50]	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			-1.10991e+01
Coefficient B			1.11467e+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.			200.49
Temperature range, max.			424.50
η	0.0039290	Pa×s	200.49	Calculated Property
η	0.0021263	Pa×s	225.38	Calculated Property
η	0.0013002	Pa×s	250.27	Calculated Property
η	0.0008691	Pa×s	275.16	Calculated Property
η	0.0006210	Pa×s	300.05	Calculated Property
η	0.0004672	Pa×s	324.94	Calculated Property
η	0.0003660	Pa×s	349.83	Calculated Property
η	0.0002962	Pa×s	374.72	Calculated Property
η	0.0002461	Pa×s	399.61	Calculated Property
η	0.0002090	Pa×s	424.50	Calculated Property

Similar Compounds

Find more compounds similar to (E,Z)-2,4-heptadienal.

Sources

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

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