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.

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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
Δ_cH°_liquid	-3575.79 ± 0.54	kJ/mol	NIST
Δ_fH°_gas	104.58 ± 0.63	kJ/mol	NIST
Δ_fH°_liquid	71.41 ± 0.62	kJ/mol	NIST
Δ_fusH°	4.50	kJ/mol	Joback Calculated Property
Δ_vapH°	[33.00; 33.20]	kJ/mol
Δ_vapH°	33.17 ± 0.05	kJ/mol	NIST
Δ_vapH°	33.20	kJ/mol	NIST
Δ_vapH°	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
logP_oct/wat	1.893		Crippen Calculated Property
McVol	75.940	ml/mol	McGowan Calculated Property
P_c	4540.80	kPa	Joback Calculated Property
I_np	[634.00; 693.00]
I_np	689.60		NIST
I_np	688.60		NIST
I_np	655.00		NIST
I_np	673.10		NIST
I_np	684.00		NIST
I_np	671.00		NIST
I_np	693.00		NIST
I_np	652.80		NIST
I_np	653.40		NIST
I_np	649.00		NIST
I_np	654.00		NIST
I_np	659.00		NIST
I_np	655.00		NIST
I_np	663.00		NIST
I_np	652.00		NIST
I_np	655.00		NIST
I_np	688.00		NIST
I_np	662.00		NIST
I_np	649.00		NIST
I_np	655.00		NIST
I_np	659.00		NIST
I_np	664.00		NIST
I_np	655.00		NIST
I_np	653.00		NIST
I_np	665.00		NIST
I_np	665.00		NIST
I_np	655.00		NIST
I_np	657.00		NIST
I_np	Outlier 634.00		NIST
I_np	Outlier 634.00		NIST
I_np	671.00		NIST
I_np	664.00		NIST
I_np	665.00		NIST
I_np	671.00		NIST
I_np	678.00		NIST
I_np	692.00		NIST
I_np	665.00		NIST
I_np	671.00		NIST
I_np	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
T_boil	[353.00; 356.00]	K
T_boil	353.00	K	NIST
T_boil	353.70	K	NIST
T_boil	353.00 ± 3.00	K	NIST
T_boil	Outlier 356.00 ± 8.00	K	NIST
T_boil	353.00 ± 4.00	K	NIST
T_boil	353.90 ± 2.00	K	NIST
T_boil	353.70 ± 0.40	K	NIST
T_c	544.15	K	Relay (1.0) Calculated Property
T_fus	[168.40; 184.00]	K
T_fus	184.00 ± 4.00	K	NIST
T_fus	168.40 ± 0.30	K	NIST
T_triple	[161.00; 161.00]	K
T_triple	161.00 ± 0.20	K	NIST
T_triple	161.00 ± 0.20	K	NIST
V_c	0.275	m³/kmol	Relay (1.0) Calculated Property

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Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,liquid	[116.00; 144.56]	J/mol×K	[170.00; 300.00]

C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,liquid	141.30	J/mol×K	298.15	NIST
C_p,liquid	144.56	J/mol×K	298.15	NIST
C_p,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
Δ_fusH	[4.20; 4.20]	kJ/mol	[161.00; 161.00]
Δ_fusH	4.20	kJ/mol	161.00	NIST
Δ_fusH	4.20	kJ/mol	161.00	NIST
Δ_fusH	4.20	kJ/mol	161.00	NIST
Δ_fusH	4.20	kJ/mol	161.00	NIST
Δ_vapH	[32.40; 32.60]	kJ/mol	[313.00; 335.50]
Δ_vapH	32.40	kJ/mol	313.00	NIST
Δ_vapH	32.60	kJ/mol	335.50	NIST
Δ_fusS	[26.11; 26.11]	J/mol×K	[161.00; 161.00]
Δ_fusS	26.11	J/mol×K	161.00	NIST
Δ_fusS	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
C_p,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 C_p,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

C_p,gas	79.43	J/mol×K	273.00	Calculated Property
C_p,gas	110.35	J/mol×K	353.78	Calculated Property
C_p,gas	137.34	J/mol×K	434.56	Calculated Property
C_p,gas	160.74	J/mol×K	515.33	Calculated Property
C_p,gas	180.90	J/mol×K	596.11	Calculated Property
C_p,gas	198.14	J/mol×K	676.89	Calculated Property
C_p,gas	212.80	J/mol×K	757.67	Calculated Property
C_p,gas	225.22	J/mol×K	838.44	Calculated Property
C_p,gas	235.74	J/mol×K	919.22	Calculated Property
C_p,gas	244.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053532; 0.0001898]	Pa×s	[176.20; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			176.20
Temperature range, max.			397.99

η	0.0053532	Pa×s	176.20	Calculated Property
η	0.0025662	Pa×s	200.84	Calculated Property
η	0.0014447	Pa×s	225.49	Calculated Property
η	0.0009108	Pa×s	250.13	Calculated Property
η	0.0006238	Pa×s	274.77	Calculated Property
η	0.0004546	Pa×s	299.42	Calculated Property
η	0.0003477	Pa×s	324.06	Calculated Property
η	0.0002762	Pa×s	348.70	Calculated Property
η	0.0002262	Pa×s	373.35	Calculated Property
η	0.0001898	Pa×s	397.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.33; 202.66]	kPa	[256.09; 378.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is P_vap in kPa, T in K
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

P_vap	1.33	kPa	256.09	Calculated Property
P_vap	3.02	kPa	269.67	Calculated Property
P_vap	6.24	kPa	283.26	Calculated Property
P_vap	11.98	kPa	296.84	Calculated Property
P_vap	21.57	kPa	310.42	Calculated Property
P_vap	36.73	kPa	324.01	Calculated Property
P_vap	59.62	kPa	337.59	Calculated Property
P_vap	92.84	kPa	351.17	Calculated Property
P_vap	139.39	kPa	364.76	Calculated Property
P_vap	202.66	kPa	378.34	Calculated Property
P_vap	[19.44; 135.18]	kPa	[307.33; 363.31]	NIST
Equation			ln(Y) = A + B/(T + C) Y is P_vap in kPa, T in K
Coefficient A			1.37933e+01
Coefficient B			-2.77692e+03
Coefficient C			-5.08300e+01
Reference			Meyer and Hotz, 1973
Comment			NIST log10(P/bar) coefficients: A=3.99035 ± 0.00048, B=1206.00 ± 0.87, C=-50.83 ± 0.10
Temperature range, min.			307.33
Temperature range, max.			363.31

P_vap	19.44	kPa	307.33	Calculated Property
P_vap	25.11	kPa	313.55	Calculated Property
P_vap	32.07	kPa	319.77	Calculated Property
P_vap	40.50	kPa	325.99	Calculated Property
P_vap	50.62	kPa	332.21	Calculated Property
P_vap	62.67	kPa	338.43	Calculated Property
P_vap	76.88	kPa	344.65	Calculated Property
P_vap	93.52	kPa	350.87	Calculated Property
P_vap	112.85	kPa	357.09	Calculated Property
P_vap	135.18	kPa	363.31	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Cyclohexadiene.

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

Physical Properties

Temperature Dependent Properties

Correlations

Similar Compounds

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