Chemical Properties of 1,4-Cyclohexadiene (CAS 628-41-1)

InChI

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

InChI Key

UVJHQYIOXKWHFD-UHFFFAOYSA-N

Formula

C6H8

SMILES

C1=CCC=CC1

Molecular Weight¹

80.13

CAS

628-41-1

Other Names

• 1,4-dihydrobenzene
• Cyclohexa-1,4-diene

• 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_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).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	837.00	kJ/mol	NIST
BasG	808.00	kJ/mol	NIST
ΔcH°liquid	[-3574.08; -3570.50]	kJ/mol
ΔcH°liquid	-3570.50 ± 3.00	kJ/mol	NIST
ΔcH°liquid	-3574.08 ± 0.48	kJ/mol	NIST
ΔfH°gas	[100.40; 109.00]	kJ/mol
ΔfH°gas	100.40 ± 3.10	kJ/mol	NIST
ΔfH°gas	109.00	kJ/mol	NIST
ΔfH°gas	104.75 ± 0.59	kJ/mol	NIST
ΔfH°liquid	[66.10; 69.70]	kJ/mol
ΔfH°liquid	66.10 ± 3.10	kJ/mol	NIST
ΔfH°liquid	69.70 ± 0.58	kJ/mol	NIST
ΔfusH°	4.50	kJ/mol	Joback Calculated Property
ΔvapH°	[34.30; 35.10]	kJ/mol
ΔvapH°	34.30	kJ/mol	NIST
ΔvapH°	34.30	kJ/mol	NIST
ΔvapH°	35.05 ± 0.04	kJ/mol	NIST
ΔvapH°	35.10	kJ/mol	NIST
IE	[8.65; 8.82]	eV
IE	8.82	eV	NIST
IE	8.82 ± 0.02	eV	NIST
IE	8.82 ± 0.02	eV	NIST
IE	Outlier 8.65 ± 0.05	eV	NIST
IE	8.80	eV	NIST
IE	8.82	eV	NIST
IE	8.82	eV	NIST
IE	8.80	eV	NIST
IE	8.82	eV	NIST
log10WS	[-2.06; -1.97]
log10WS	-1.97		Aq. Solubility Prediction
log10WS	-2.06		Estimated Solubility
logPoct/wat	1.893		Crippen Calculated Property
McVol	75.940	ml/mol	McGowan Calculated Property
Inp	[685.00; 738.00]
Inp	725.30		NIST
Inp	729.00		NIST
Inp	698.00		NIST
Inp	685.00		NIST
Inp	725.30		NIST
Inp	724.90		NIST
Inp	709.20		NIST
Inp	718.00		NIST
Inp	706.00		NIST
Inp	729.00		NIST
Inp	685.00		NIST
Inp	690.00		NIST
Inp	694.00		NIST
Inp	698.00		NIST
Inp	687.00		NIST
Inp	694.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	685.00		NIST
Inp	690.00		NIST
Inp	694.00		NIST
Inp	698.00		NIST
Inp	694.00		NIST
Inp	707.00		NIST
Inp	696.00		NIST
Inp	713.00		NIST
Inp	713.00		NIST
Inp	Outlier 738.00		NIST
Inp	706.00		NIST
Inp	713.00		NIST
Inp	708.00		NIST
Inp	708.00		NIST
Inp	692.00		NIST
Inp	Outlier 738.00		NIST
I	[914.00; 939.00]
I	932.00		NIST
I	939.00		NIST
I	939.00		NIST
I	Outlier 914.00		NIST
I	939.00		NIST
I	932.00		NIST
S°liquid	189.37	J/mol×K	NIST
Tboil	[354.70; 362.70]	K
Tboil	354.70	K	NIST
Tboil	362.70 ± 0.20	K	NIST
Tboil	362.55 ± 0.30	K	NIST
Tfus	[222.83; 351.00]	K
Tfus	224.05	K	Aq. Solubility Prediction
Tfus	222.83 ± 0.20	K	NIST
Tfus	351.00 ± 4.00	K	NIST
Ttriple	[224.00; 224.00]	K
Ttriple	224.00 ± 0.20	K	NIST
Ttriple	224.00 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[133.00; 145.94]	J/mol×K	[230.00; 300.00]
Cp,liquid	133.00	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	134.00	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	136.00	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	137.00	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	139.00	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	139.00	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	140.00	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	142.00	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	143.00	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	142.20	J/mol×K	298.15	NIST
Cp,liquid	145.94	J/mol×K	298.15	NIST
Cp,liquid	143.00	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
ΔfusH	[0.82; 5.72]	kJ/mol	[192.00; 224.00]
ΔfusH	0.82	kJ/mol	192.00	NIST
ΔfusH	5.72	kJ/mol	224.00	NIST
ΔfusH	5.72	kJ/mol	224.00	NIST
ΔvapH	[33.90; 34.00]	kJ/mol	[313.00; 332.00]
ΔvapH	33.90	kJ/mol	313.00	NIST
ΔvapH	34.00	kJ/mol	332.00	NIST
ΔfusS	[4.25; 25.51]	J/mol×K	[192.00; 224.00]
ΔfusS	4.25	J/mol×K	192.00	NIST
ΔfusS	25.51	J/mol×K	224.00	NIST
λ	[0.13; 0.16]	W/m×K	[258.46; 328.93]
λ	0.16	W/m×K	258.46	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.16	W/m×K	258.67	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.16	W/m×K	258.82	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.16	W/m×K	264.86	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.16	W/m×K	265.08	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.16	W/m×K	265.23	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	279.38	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	279.60	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	279.76	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	296.20	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	296.43	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.15	W/m×K	296.60	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	313.90	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	314.13	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	314.31	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	328.51	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	328.75	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	328.93	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
Cp,gas	[79.43; 244.69]	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			-5.85500e+01
Coefficient B			6.10400e-01
Coefficient C			-4.13560e-04
Coefficient D			1.06400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	79.43	J/mol×K	273.00	Calculated Property
Cp,gas	110.35	J/mol×K	353.78	Calculated Property
Cp,gas	137.34	J/mol×K	434.56	Calculated Property
Cp,gas	160.74	J/mol×K	515.33	Calculated Property
Cp,gas	180.90	J/mol×K	596.11	Calculated Property
Cp,gas	198.14	J/mol×K	676.89	Calculated Property
Cp,gas	212.80	J/mol×K	757.67	Calculated Property
Cp,gas	225.22	J/mol×K	838.44	Calculated Property
Cp,gas	235.74	J/mol×K	919.22	Calculated Property
Cp,gas	244.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007085; 0.0001898]	Pa×s	[265.96; 397.99]	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			-1.12223e+01
Coefficient B			1.05584e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			265.96
Temperature range, max.			397.99
η	0.0007085	Pa×s	265.96	Calculated Property
η	0.0005757	Pa×s	280.63	Calculated Property
η	0.0004775	Pa×s	295.30	Calculated Property
η	0.0004032	Pa×s	309.97	Calculated Property
η	0.0003457	Pa×s	324.64	Calculated Property
η	0.0003003	Pa×s	339.31	Calculated Property
η	0.0002640	Pa×s	353.98	Calculated Property
η	0.0002344	Pa×s	368.65	Calculated Property
η	0.0002101	Pa×s	383.32	Calculated Property
η	0.0001898	Pa×s	397.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[276.86; 366.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42725e+01
Coefficient B			-2.23809e+03
Coefficient C			-1.16823e+02
Temperature range, min.			276.86
Temperature range, max.			366.58
Pvap	1.33	kPa	276.86	Calculated Property
Pvap	3.03	kPa	286.83	Calculated Property
Pvap	6.28	kPa	296.80	Calculated Property
Pvap	12.06	kPa	306.77	Calculated Property
Pvap	21.70	kPa	316.74	Calculated Property
Pvap	36.93	kPa	326.70	Calculated Property
Pvap	59.89	kPa	336.67	Calculated Property
Pvap	93.14	kPa	346.64	Calculated Property
Pvap	139.62	kPa	356.61	Calculated Property
Pvap	202.65	kPa	366.58	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Cyclohexadiene.

Sources

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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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