Chemical Properties of 1,6-Heptadiene (CAS 3070-53-9)

InChI

InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2

InChI Key

GEAWFZNTIFJMHR-UHFFFAOYSA-N

Formula

C7H12

SMILES

C=CCCCC=C

Molecular Weight¹

96.17

CAS

3070-53-9

Other Names

• CH2=CH(CH2)3CH=CH2

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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	0.2759		Relay (1.0) Calculated Property
ΔfG°	183.74	kJ/mol	Joback Calculated Property
ΔfH°gas	22.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.33	kJ/mol	Joback Calculated Property
ΔvapH°	36.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.52 ± 0.02	eV	NIST
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	2.529		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3065.95	kPa	Joback Calculated Property
Inp	[663.00; 677.40]
Inp	674.00		NIST
Inp	676.00		NIST
Inp	668.30		NIST
Inp	664.80		NIST
Inp	663.00		NIST
Inp	664.00		NIST
Inp	665.00		NIST
Inp	677.40		NIST
Inp	671.00		NIST
Inp	674.00		NIST
Inp	676.00		NIST
Inp	665.00		NIST
Tboil	[362.20; 363.16]	K
Tboil	362.70	K	NIST
Tboil	363.16 ± 1.00	K	NIST
Tboil	362.20 ± 1.00	K	NIST
Tc	547.87	K	Relay (1.0) Calculated Property
Tfus	[143.80; 144.15]	K
Tfus	144.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	143.80 ± 2.00	K	NIST
Vc	0.372	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.36; 323.44]	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			-9.45700e+00
Coefficient B			6.28800e-01
Coefficient C			-4.02800e-04
Coefficient D			1.06900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.36	J/mol×K	273.00	Calculated Property
Cp,gas	167.32	J/mol×K	353.78	Calculated Property
Cp,gas	196.50	J/mol×K	434.56	Calculated Property
Cp,gas	222.24	J/mol×K	515.33	Calculated Property
Cp,gas	244.89	J/mol×K	596.11	Calculated Property
Cp,gas	264.77	J/mol×K	676.89	Calculated Property
Cp,gas	282.23	J/mol×K	757.67	Calculated Property
Cp,gas	297.60	J/mol×K	838.44	Calculated Property
Cp,gas	311.23	J/mol×K	919.22	Calculated Property
Cp,gas	323.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0069725; 0.0002024]	Pa×s	[143.98; 366.54]	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			-1.07949e+01
Coefficient B			8.39240e+02
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.			143.98
Temperature range, max.			366.54
η	0.0069725	Pa×s	143.98	Calculated Property
η	0.0029669	Pa×s	168.70	Calculated Property
η	0.0015708	Pa×s	193.43	Calculated Property
η	0.0009606	Pa×s	218.16	Calculated Property
η	0.0006493	Pa×s	242.89	Calculated Property
η	0.0004718	Pa×s	267.62	Calculated Property
η	0.0003619	Pa×s	292.35	Calculated Property
η	0.0002893	Pa×s	317.08	Calculated Property
η	0.0002389	Pa×s	341.81	Calculated Property
η	0.0002024	Pa×s	366.54	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[270.12; 384.98]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52909e+01
Coefficient B			-3.42306e+03
Coefficient C			-4.19670e+01
Temperature range, min.			270.12
Temperature range, max.			384.98
Pvap	1.33	kPa	270.12	Calculated Property
Pvap	2.95	kPa	282.88	Calculated Property
Pvap	6.03	kPa	295.64	Calculated Property
Pvap	11.51	kPa	308.41	Calculated Property
Pvap	20.71	kPa	321.17	Calculated Property
Pvap	35.40	kPa	333.93	Calculated Property
Pvap	57.84	kPa	346.69	Calculated Property
Pvap	90.85	kPa	359.46	Calculated Property
Pvap	137.81	kPa	372.22	Calculated Property
Pvap	202.66	kPa	384.98	Calculated Property

Similar Compounds

Find more compounds similar to 1,6-Heptadiene.

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
• The Yaws Handbook of Vapor Pressure

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