Chemical Properties of 1,5-Cyclooctadiene (CAS 111-78-4)

InChI

InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2

InChI Key

VYXHVRARDIDEHS-UHFFFAOYSA-N

Formula

C8H12

SMILES

C1=CCCC=CCC1

Molecular Weight¹

108.18

CAS

111-78-4

Other Names

• CYCLOOCTA-1,5-DIENE

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4887.00 ± 3.00	kJ/mol	NIST
ΔfG°	84.36	kJ/mol	Joback Calculated Property
ΔfH°gas	57.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	24.00 ± 3.00	kJ/mol	NIST
ΔfusH°	5.48	kJ/mol	Joback Calculated Property
ΔvapH°	33.00	kJ/mol	NIST
IE	[8.90; 9.10]	eV
IE	8.90	eV	NIST
IE	9.10 ± 0.10	eV	NIST
log10WS	-2.77		Crippen Calculated Property
logPoct/wat	2.673		Crippen Calculated Property
McVol	104.120	ml/mol	McGowan Calculated Property
Pc	3782.33	kPa	Joback Calculated Property
Inp	[923.00; 923.00]
Inp	923.00		NIST
Inp	923.00		NIST
I	[1164.00; 1164.00]
I	1164.00		NIST
I	1164.00		NIST
S°liquid	[250.00; 264.30]	J/mol×K
S°liquid	250.00	J/mol×K	NIST
S°liquid	264.30	J/mol×K	NIST
Tboil	[422.00; 422.70]	K
Tboil	422.70	K	NIST
Tboil	422.00 ± 3.00	K	NIST
Tc	637.21	K	Joback Calculated Property
Tfus	[201.00; 204.00]	K
Tfus	203.80 ± 0.06	K	NIST
Tfus	204.00 ± 4.00	K	NIST
Tfus	201.00 ± 4.00	K	NIST
Ttriple	203.98 ± 0.02	K	NIST
Vc	0.373	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.96; 270.98]	J/mol×K	[413.52; 637.21]
Cp,gas	183.96	J/mol×K	413.52	Joback Calculated Property
Cp,gas	200.71	J/mol×K	450.80	Joback Calculated Property
Cp,gas	216.53	J/mol×K	488.08	Joback Calculated Property
Cp,gas	231.45	J/mol×K	525.37	Joback Calculated Property
Cp,gas	245.48	J/mol×K	562.65	Joback Calculated Property
Cp,gas	258.65	J/mol×K	599.93	Joback Calculated Property
Cp,gas	270.98	J/mol×K	637.21	Joback Calculated Property
Cp,liquid	[198.90; 208.10]	J/mol×K	[298.15; 298.15]
Cp,liquid	198.90	J/mol×K	298.15	NIST
Cp,liquid	208.10	J/mol×K	298.15	NIST
η	[0.0002081; 0.0291355]	Pa×s	[186.02; 413.52]
η	0.0291355	Pa×s	186.02	Joback Calculated Property
η	0.0063666	Pa×s	223.94	Joback Calculated Property
η	0.0021612	Pa×s	261.85	Joback Calculated Property
η	0.0009642	Pa×s	299.77	Joback Calculated Property
η	0.0005156	Pa×s	337.69	Joback Calculated Property
η	0.0003129	Pa×s	375.60	Joback Calculated Property
η	0.0002081	Pa×s	413.52	Joback Calculated Property
ΔfusH	[-0.38; 9.83]	kJ/mol	[194.40; 204.00]
ΔfusH	-0.38	kJ/mol	194.40	NIST
ΔfusH	9.83	kJ/mol	204.00	NIST
ΔfusS	48.20	J/mol×K	194.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[308.68; 450.95]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44781e+01
Coefficient B			-3.68378e+03
Coefficient C			-4.90830e+01
Temperature range, min.			308.68
Temperature range, max.			450.95
Pvap	1.33	kPa	308.68	Calculated Property
Pvap	3.01	kPa	324.49	Calculated Property
Pvap	6.22	kPa	340.30	Calculated Property
Pvap	11.94	kPa	356.10	Calculated Property
Pvap	21.48	kPa	371.91	Calculated Property
Pvap	36.59	kPa	387.72	Calculated Property
Pvap	59.44	kPa	403.53	Calculated Property
Pvap	92.64	kPa	419.33	Calculated Property
Pvap	139.23	kPa	435.14	Calculated Property
Pvap	202.64	kPa	450.95	Calculated Property
Pvap	[9.35e-05; 3842.26]	kPa	[203.98; 645.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.11397e+01
Coefficient B			-7.59295e+03
Coefficient C			-8.15275e+00
Coefficient D			3.91389e-06
Temperature range, min.			203.98
Temperature range, max.			645.00
Pvap	9.35e-05	kPa	203.98	Calculated Property
Pvap	0.02	kPa	252.98	Calculated Property
Pvap	0.82	kPa	301.98	Calculated Property
Pvap	9.09	kPa	350.99	Calculated Property
Pvap	51.23	kPa	399.99	Calculated Property
Pvap	186.56	kPa	448.99	Calculated Property
Pvap	507.71	kPa	497.99	Calculated Property
Pvap	1131.24	kPa	547.00	Calculated Property
Pvap	2190.97	kPa	596.00	Calculated Property
Pvap	3842.26	kPa	645.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Cyclooctadiene.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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