Chemical Properties of 2,4-Heptadienal, (E,E)- (CAS 4313-03-5)

InChI

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

InChI Key

SATICYYAWWYRAM-VNKDHWASSA-N

Formula

C7H10O

SMILES

CCC=CC=CC=O

Molecular Weight¹

110.15

CAS

4313-03-5

Other Names

• (2E,4E)-2,4-heptadienal
• (2E,4E)-hepta-2,4-dienal
• (E)-2,(E)-4- Heptadienal
• (E,E)-2,4-Heptadien-1-al
• (E,E)-2,4-Heptadienal
• (E,E)-Hepta-2,4-dienal
• (E; E)-2,4-heptadienal
• 2,4-(E,E)-Heptadienal
• 2,4-Heptadien-1-al
• Hepta-2(E),4(E)-dienal
• trans,trans-2,4-Heptadienal
• trans,trans-Hepta-2,4-dienal
• trans-2-trans-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	0.3181		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	[966.60; 1030.00]
Inp	984.00		NIST
Inp	Outlier 971.00		NIST
Inp	1012.00		NIST
Inp	980.00		NIST
Inp	987.00		NIST
Inp	994.00		NIST
Inp	988.00		NIST
Inp	989.00		NIST
Inp	984.00		NIST
Inp	1013.00		NIST
Inp	1015.00		NIST
Inp	Outlier 966.60		NIST
Inp	1012.30		NIST
Inp	981.00		NIST
Inp	1012.00		NIST
Inp	1017.00		NIST
Inp	1007.00		NIST
Inp	1009.00		NIST
Inp	1017.00		NIST
Inp	1017.00		NIST
Inp	1018.00		NIST
Inp	1017.00		NIST
Inp	1008.00		NIST
Inp	1009.00		NIST
Inp	999.00		NIST
Inp	1009.00		NIST
Inp	1012.00		NIST
Inp	1008.00		NIST
Inp	1017.00		NIST
Inp	1017.00		NIST
Inp	1017.00		NIST
Inp	1017.00		NIST
Inp	1009.00		NIST
Inp	1008.00		NIST
Inp	1018.00		NIST
Inp	1030.00		NIST
Inp	1009.00		NIST
Inp	987.00		NIST
Inp	978.20		NIST
Inp	1003.00		NIST
Inp	1013.00		NIST
Inp	1000.00		NIST
Inp	998.00		NIST
Inp	1012.00		NIST
Inp	992.00		NIST
Inp	1019.00		NIST
Inp	994.00		NIST
Inp	1016.00		NIST
Inp	1017.00		NIST
Inp	1011.00		NIST
Inp	1018.00		NIST
Inp	1029.00		NIST
Inp	1008.00		NIST
Inp	1013.00		NIST
Inp	1012.00		NIST
Inp	1013.00		NIST
Inp	1012.00		NIST
Inp	1011.00		NIST
Inp	1017.00		NIST
Inp	1011.00		NIST
Inp	981.00		NIST
Inp	1013.00		NIST
Inp	1012.00		NIST
Inp	1013.00		NIST
Inp	1014.00		NIST
Inp	1012.00		NIST
Inp	1010.00		NIST
Inp	1014.00		NIST
Inp	1011.00		NIST
Inp	1010.00		NIST
Inp	1011.00		NIST
Inp	990.00		NIST
Inp	1023.00		NIST
Inp	1020.00		NIST
Inp	997.00		NIST
Inp	1018.00		NIST
Inp	1015.00		NIST
Inp	1014.00		NIST
Inp	1015.00		NIST
Inp	1006.00		NIST
Inp	996.00		NIST
Inp	1006.00		NIST
Inp	1023.00		NIST
Inp	994.00		NIST
Inp	Outlier 974.00		NIST
Inp	981.00		NIST
Inp	Outlier 973.00		NIST
Inp	1016.00		NIST
Inp	978.00		NIST
Inp	1010.00		NIST
Inp	998.00		NIST
Inp	991.00		NIST
Inp	1017.00		NIST
Inp	1010.00		NIST
Inp	1011.00		NIST
Inp	980.00		NIST
Inp	983.00		NIST
Inp	998.00		NIST
Inp	979.00		NIST
Inp	1010.00		NIST
Inp	1016.00		NIST
Inp	979.00		NIST
Inp	981.00		NIST
Inp	982.00		NIST
Inp	982.00		NIST
Inp	984.00		NIST
Inp	983.00		NIST
Inp	1008.00		NIST
Inp	1013.00		NIST
Inp	1016.00		NIST
Inp	1006.00		NIST
Inp	1017.00		NIST
Inp	1022.00		NIST
Inp	1006.00		NIST
Inp	1012.00		NIST
Inp	1015.00		NIST
Inp	1007.00		NIST
Inp	1014.00		NIST
Inp	1012.00		NIST
Inp	1013.00		NIST
Inp	983.00		NIST
Inp	995.00		NIST
Inp	1012.00		NIST
Inp	1012.00		NIST
Inp	1015.00		NIST
Inp	998.00		NIST
Inp	1008.00		NIST
Inp	1003.00		NIST
Inp	1009.00		NIST
Inp	998.00		NIST
Inp	1011.00		NIST
Inp	979.00		NIST
Inp	1013.00		NIST
Inp	981.00		NIST
Inp	1017.00		NIST
Inp	1009.00		NIST
Inp	987.00		NIST
Inp	998.00		NIST
Ip	[1447.00; 1532.00]
Ip	1497.00		NIST
Ip	1497.00		NIST
Ip	1497.00		NIST
Ip	Outlier 1455.00		NIST
Ip	1487.00		NIST
Ip	1458.00		NIST
Ip	1463.00		NIST
Ip	1497.00		NIST
Ip	1512.00		NIST
Ip	1493.00		NIST
Ip	1461.00		NIST
Ip	1492.00		NIST
Ip	1463.00		NIST
Ip	1492.00		NIST
Ip	1504.00		NIST
Ip	1490.00		NIST
Ip	1490.00		NIST
Ip	1490.00		NIST
Ip	1474.00		NIST
Ip	Outlier 1454.00		NIST
Ip	Outlier 1451.00		NIST
Ip	1492.00		NIST
Ip	1490.00		NIST
Ip	Outlier 1447.00		NIST
Ip	1498.00		NIST
Ip	1498.00		NIST
Ip	1508.00		NIST
Ip	1500.00		NIST
Ip	1499.00		NIST
Ip	1494.00		NIST
Ip	1491.00		NIST
Ip	1476.00		NIST
Ip	1476.00		NIST
Ip	1479.00		NIST
Ip	1495.00		NIST
Ip	1503.00		NIST
Ip	1504.00		NIST
Ip	1481.00		NIST
Ip	1497.00		NIST
Ip	1497.00		NIST
Ip	1497.00		NIST
Ip	1489.00		NIST
Ip	1470.00		NIST
Ip	1488.00		NIST
Ip	1488.00		NIST
Ip	1505.00		NIST
Ip	1494.00		NIST
Ip	Outlier 1453.00		NIST
Ip	1522.00		NIST
Ip	1515.00		NIST
Ip	1501.00		NIST
Ip	1494.00		NIST
Ip	1492.00		NIST
Ip	1497.00		NIST
Ip	1506.00		NIST
Ip	1495.00		NIST
Ip	1483.00		NIST
Ip	1514.00		NIST
Ip	1524.00		NIST
Ip	1526.00		NIST
Ip	Outlier 1530.00		NIST
Ip	1492.00		NIST
Ip	1487.00		NIST
Ip	1485.00		NIST
Ip	1503.00		NIST
Ip	1495.00		NIST
Ip	1497.00		NIST
Ip	1508.00		NIST
Ip	1491.00		NIST
Ip	1505.00		NIST
Ip	1506.00		NIST
Ip	1505.00		NIST
Ip	1507.00		NIST
Ip	1487.00		NIST
Ip	1483.00		NIST
Ip	1489.00		NIST
Ip	1482.00		NIST
Ip	1508.00		NIST
Ip	1500.00		NIST
Ip	1456.00		NIST
Ip	1479.00		NIST
Ip	1482.00		NIST
Ip	Outlier 1454.00		NIST
Ip	1457.00		NIST
Ip	1503.00		NIST
Ip	1456.00		NIST
Ip	1456.00		NIST
Ip	1465.00		NIST
Ip	1486.00		NIST
Ip	1485.00		NIST
Ip	1493.00		NIST
Ip	1480.00		NIST
Ip	1480.00		NIST
Ip	1501.00		NIST
Ip	1497.00		NIST
Ip	Outlier 1532.00		NIST
Ip	1506.00		NIST
Ip	1507.00		NIST
Ip	1498.00		NIST
Ip	1476.00		NIST
Ip	1506.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1508.00		NIST
Ip	1506.00		NIST
Ip	1462.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1507.00		NIST
Ip	1506.00		NIST
Ip	1506.00		NIST
Ip	1496.00		NIST
Ip	1497.00		NIST
Ip	1485.00		NIST
Ip	1498.00		NIST
Ip	1486.00		NIST
Ip	1497.00		NIST
Ip	1458.00		NIST
Ip	1501.00		NIST
Ip	1498.00		NIST
Ip	1508.00		NIST
Ip	1507.00		NIST
Ip	1506.00		NIST
Ip	1486.00		NIST
Ip	1463.00		NIST
Ip	1490.00		NIST
Ip	1500.00		NIST
Ip	1476.00		NIST
Ip	1481.00		NIST
Ip	Outlier 1453.00		NIST
Ip	1492.00		NIST
Ip	1514.00		NIST
Ip	1487.00		NIST
Ip	Outlier 1454.00		NIST
Ip	1465.00		NIST
Ip	1480.00		NIST
Tboil	357.70	K	NIST
Tc	626.65	K	Relay (1.0) Calculated Property
Tfus	357.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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	[0.0003414; 0.0002090]	Pa×s	[357.65; 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.			357.65
Temperature range, max.			424.50
η	0.0003414	Pa×s	357.65	Calculated Property
η	0.0003204	Pa×s	365.08	Calculated Property
η	0.0003015	Pa×s	372.51	Calculated Property
η	0.0002844	Pa×s	379.93	Calculated Property
η	0.0002688	Pa×s	387.36	Calculated Property
η	0.0002546	Pa×s	394.79	Calculated Property
η	0.0002417	Pa×s	402.22	Calculated Property
η	0.0002299	Pa×s	409.64	Calculated Property
η	0.0002190	Pa×s	417.07	Calculated Property
η	0.0002090	Pa×s	424.50	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.