Chemical Properties of 2,4-Heptadienal (CAS 5910-85-0)

InChI

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

InChI Key

SATICYYAWWYRAM-UHFFFAOYSA-N

Formula

C7H10O

SMILES

CCC=CC=CC=O

Molecular Weight¹

110.15

CAS

5910-85-0

Other Names

• hepta-2,4-dienal
• 2,4-Heptadienal, (Z,Z)-
• 2,4-Heptadienal, # 2
• 2,4-Heptandienal

• 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	0.3181		Relay (1.0) Calculated Property
ΔfG°	68.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-106.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.58	kJ/mol	Joback Calculated Property
ΔvapH°	47.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	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	[955.00; 1030.00]
Inp	975.00		NIST
Inp	980.00		NIST
Inp	998.00		NIST
Inp	999.00		NIST
Inp	993.00		NIST
Inp	966.00		NIST
Inp	963.00		NIST
Inp	992.00		NIST
Inp	1000.00		NIST
Inp	987.00		NIST
Inp	987.00		NIST
Inp	987.00		NIST
Inp	1009.00		NIST
Inp	1013.00		NIST
Inp	1009.00		NIST
Inp	Outlier 1030.00		NIST
Inp	996.00		NIST
Inp	1000.00		NIST
Inp	1000.00		NIST
Inp	999.00		NIST
Inp	1000.00		NIST
Inp	958.00		NIST
Inp	997.00		NIST
Inp	1006.00		NIST
Inp	989.00		NIST
Inp	1010.00		NIST
Inp	968.00		NIST
Inp	1009.00		NIST
Inp	982.00		NIST
Inp	1012.00		NIST
Inp	965.00		NIST
Inp	965.00		NIST
Inp	969.00		NIST
Inp	966.00		NIST
Inp	967.00		NIST
Inp	981.00		NIST
Inp	979.00		NIST
Inp	973.00		NIST
Inp	1000.00		NIST
Inp	1005.00		NIST
Inp	1010.00		NIST
Inp	967.00		NIST
Inp	982.00		NIST
Inp	998.00		NIST
Inp	1000.00		NIST
Inp	1013.00		NIST
Inp	999.00		NIST
Inp	1012.00		NIST
Inp	983.00		NIST
Inp	Outlier 955.00		NIST
Inp	1009.00		NIST
Inp	1000.00		NIST
Inp	997.00		NIST
Inp	969.00		NIST
Inp	973.00		NIST
Inp	982.00		NIST
Inp	1012.00		NIST
Ip	[1451.00; 1529.00]
Ip	1510.00		NIST
Ip	1491.00		NIST
Ip	1489.00		NIST
Ip	1451.00		NIST
Ip	Outlier 1529.00		NIST
Ip	1468.00		NIST
Ip	1482.00		NIST
Ip	1471.00		NIST
Ip	1463.00		NIST
Ip	1487.00		NIST
Ip	1520.00		NIST
Ip	1503.00		NIST
Ip	1472.00		NIST
Ip	1467.00		NIST
Ip	1469.00		NIST
Ip	1468.00		NIST
Ip	1470.00		NIST
Ip	1468.00		NIST
Ip	1486.00		NIST
Ip	1491.00		NIST
Ip	1503.00		NIST
Ip	1482.00		NIST
Ip	1503.00		NIST
Ip	1491.00		NIST
Ip	1469.00		NIST
Tboil	425.18	K	Relay (1.0) Calculated Property
Tc	626.65	K	Relay (1.0) Calculated Property
Tfus	266.28	K	Relay (1.0) Calculated Property
Vc	0.369	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 2,4-Heptadienal.

Sources

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

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