Chemical Properties of 1,3-Cyclohexadiene (CAS 592-57-4)

InChI

InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

InChI Key

MGNZXYYWBUKAII-UHFFFAOYSA-N

Formula

C6H8

SMILES

C1=CCCC=C1

Molecular Weight¹

80.13

CAS

592-57-4

Other Names

• 1,2-dihydrobenzene
• Cyclohexa-1,3-diene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• λ : Liquid thermal conductivity (W/m×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
ω	0.1920		Relay (1.0) Calculated Property
PAff	837.00	kJ/mol	NIST
BasG	804.50	kJ/mol	NIST
ΔcH°liquid	-3575.79 ± 0.54	kJ/mol	NIST
ΔfH°gas	104.58 ± 0.63	kJ/mol	NIST
ΔfH°liquid	71.41 ± 0.62	kJ/mol	NIST
ΔfusH°	4.50	kJ/mol	Joback Calculated Property
ΔvapH°	[33.00; 33.20]	kJ/mol
ΔvapH°	33.17 ± 0.05	kJ/mol	NIST
ΔvapH°	33.20	kJ/mol	NIST
ΔvapH°	33.00	kJ/mol	NIST
IE	[8.25; 8.32]	eV
IE	8.25	eV	NIST
IE	8.25 ± 0.02	eV	NIST
IE	8.25 ± 0.03	eV	NIST
IE	8.25	eV	NIST
IE	8.28 ± 0.05	eV	NIST
IE	Outlier 8.32	eV	NIST
IE	8.25 ± 0.03	eV	NIST
log10WS	-2.19		Relay (1.0) Calculated Property
logPoct/wat	1.893		Crippen Calculated Property
McVol	75.940	ml/mol	McGowan Calculated Property
Pc	4540.80	kPa	Joback Calculated Property
Inp	[634.00; 693.00]
Inp	689.60		NIST
Inp	688.60		NIST
Inp	655.00		NIST
Inp	673.10		NIST
Inp	684.00		NIST
Inp	671.00		NIST
Inp	693.00		NIST
Inp	652.80		NIST
Inp	653.40		NIST
Inp	649.00		NIST
Inp	654.00		NIST
Inp	659.00		NIST
Inp	655.00		NIST
Inp	663.00		NIST
Inp	652.00		NIST
Inp	655.00		NIST
Inp	688.00		NIST
Inp	662.00		NIST
Inp	649.00		NIST
Inp	655.00		NIST
Inp	659.00		NIST
Inp	664.00		NIST
Inp	655.00		NIST
Inp	653.00		NIST
Inp	665.00		NIST
Inp	665.00		NIST
Inp	655.00		NIST
Inp	657.00		NIST
Inp	Outlier 634.00		NIST
Inp	Outlier 634.00		NIST
Inp	671.00		NIST
Inp	664.00		NIST
Inp	665.00		NIST
Inp	671.00		NIST
Inp	678.00		NIST
Inp	692.00		NIST
Inp	665.00		NIST
Inp	671.00		NIST
Inp	692.00		NIST
I	[849.00; 883.00]
I	Outlier 883.00		NIST
I	849.00		NIST
I	861.00		NIST
I	864.00		NIST
I	861.00		NIST
I	864.00		NIST
I	849.00		NIST
S°liquid	197.28	J/mol×K	NIST
Tboil	[353.00; 356.00]	K
Tboil	353.00	K	NIST
Tboil	353.70	K	NIST
Tboil	353.00 ± 3.00	K	NIST
Tboil	Outlier 356.00 ± 8.00	K	NIST
Tboil	353.00 ± 4.00	K	NIST
Tboil	353.90 ± 2.00	K	NIST
Tboil	353.70 ± 0.40	K	NIST
Tc	544.15	K	Relay (1.0) Calculated Property
Tfus	[168.40; 184.00]	K
Tfus	184.00 ± 4.00	K	NIST
Tfus	168.40 ± 0.30	K	NIST
Ttriple	[161.00; 161.00]	K
Ttriple	161.00 ± 0.20	K	NIST
Ttriple	161.00 ± 0.20	K	NIST
Vc	0.275	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.36; 174.37]	J/mol×K	[359.42; 568.55]
Cp,gas	112.36	J/mol×K	359.42	Joback Calculated Property
Cp,gas	124.35	J/mol×K	394.28	Joback Calculated Property
Cp,gas	135.64	J/mol×K	429.13	Joback Calculated Property
Cp,gas	146.26	J/mol×K	463.99	Joback Calculated Property
Cp,gas	156.24	J/mol×K	498.84	Joback Calculated Property
Cp,gas	165.60	J/mol×K	533.70	Joback Calculated Property
Cp,gas	174.37	J/mol×K	568.55	Joback Calculated Property
Cp,liquid	[116.00; 144.56]	J/mol×K	[170.00; 300.00]
Cp,liquid	116.00	J/mol×K	170.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	118.00	J/mol×K	180.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	119.00	J/mol×K	190.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	121.00	J/mol×K	200.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	122.00	J/mol×K	210.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	124.00	J/mol×K	220.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	126.00	J/mol×K	230.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	128.00	J/mol×K	240.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	130.00	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	133.00	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	135.00	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	136.00	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	137.00	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	140.00	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	142.00	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	141.30	J/mol×K	298.15	NIST
Cp,liquid	144.56	J/mol×K	298.15	NIST
Cp,liquid	142.00	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
η	[0.0002523; 0.0065358]	Pa×s	[170.52; 359.42]
η	0.0065358	Pa×s	170.52	Joback Calculated Property
η	0.0024899	Pa×s	202.00	Joback Calculated Property
η	0.0012306	Pa×s	233.49	Joback Calculated Property
η	0.0007190	Pa×s	264.97	Joback Calculated Property
η	0.0004709	Pa×s	296.45	Joback Calculated Property
η	0.0003346	Pa×s	327.94	Joback Calculated Property
η	0.0002523	Pa×s	359.42	Joback Calculated Property
ΔfusH	[4.20; 4.20]	kJ/mol	[161.00; 161.00]
ΔfusH	4.20	kJ/mol	161.00	NIST
ΔfusH	4.20	kJ/mol	161.00	NIST
ΔfusH	4.20	kJ/mol	161.00	NIST
ΔfusH	4.20	kJ/mol	161.00	NIST
ΔvapH	[32.40; 32.60]	kJ/mol	[313.00; 335.50]
ΔvapH	32.40	kJ/mol	313.00	NIST
ΔvapH	32.60	kJ/mol	335.50	NIST
ΔfusS	[26.11; 26.11]	J/mol×K	[161.00; 161.00]
ΔfusS	26.11	J/mol×K	161.00	NIST
ΔfusS	26.11	J/mol×K	161.00	NIST
λ	[0.12; 0.15]	W/m×K	[258.35; 329.08]
λ	0.15	W/m×K	258.35	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	258.52	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	258.62	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	264.66	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	264.80	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	264.89	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	279.17	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	279.31	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	279.41	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	296.25	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	296.51	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	296.69	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	313.95	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	314.22	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	314.41	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	328.56	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	328.84	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	329.08	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[256.09; 378.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43947e+01
Coefficient B			-3.11805e+03
Coefficient C			-3.50620e+01
Temperature range, min.			256.09
Temperature range, max.			378.34
Pvap	1.33	kPa	256.09	Calculated Property
Pvap	3.02	kPa	269.67	Calculated Property
Pvap	6.24	kPa	283.26	Calculated Property
Pvap	11.98	kPa	296.84	Calculated Property
Pvap	21.57	kPa	310.42	Calculated Property
Pvap	36.73	kPa	324.01	Calculated Property
Pvap	59.62	kPa	337.59	Calculated Property
Pvap	92.84	kPa	351.17	Calculated Property
Pvap	139.39	kPa	364.76	Calculated Property
Pvap	202.66	kPa	378.34	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Cyclohexadiene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Infinite dilution activity coefficients, specific retention volumes and solvation thermodynamics of hydrocarbons in C78H158 branched alkane solvent
• Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 6. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in 1-Methyl-3-octyl-imidazolium Tetrafluoroborate Using Gas-Liquid Chromatography
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 8. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 9. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in Trimethyl-butylammonium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography and Static Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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