Chemical Properties of 1,3,5,7-Cyclooctatetraene (CAS 629-20-9)

InChI

InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3?,6-4?,7-5?,8-6?,8-7-

InChI Key

KDUIUFJBNGTBMD-BONZMOEMSA-N

Formula

C8H8

SMILES

C1=C\C=C/C=C\C=C/1

Molecular Weight¹

104.15

CAS

629-20-9

Other Names

• Cyclooctatetraene
• UN 2358
• [8]Annulene

• 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).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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).
• 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°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (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
ΔcH°liquid	[-4545.92; -4539.00]	kJ/mol
ΔcH°liquid	-4539.00 ± 3.00	kJ/mol	NIST
ΔcH°liquid	-4545.92 ± 0.92	kJ/mol	NIST
EA	[0.55; 0.82]	eV
EA	0.57 ± 0.03	eV	NIST
EA	0.55 ± 0.02	eV	NIST
EA	0.65 ± 0.04	eV	NIST
EA	0.58 ± 0.10	eV	NIST
EA	Outlier 0.82	eV	NIST
EA	0.58 ± 0.04	eV	NIST
ΔfH°gas	297.60 ± 1.30	kJ/mol	NIST
ΔfH°liquid	254.50 ± 1.30	kJ/mol	NIST
ΔfusH°	7.93	kJ/mol	Joback Calculated Property
ΔvapH°	[43.10; 43.10]	kJ/mol
ΔvapH°	43.10 ± 0.31	kJ/mol	NIST
ΔvapH°	43.10	kJ/mol	NIST
ΔvapH°	43.10 ± 0.31	kJ/mol	NIST
ΔvapH°	43.10	kJ/mol	NIST
IE	[7.99; 8.43]	eV
IE	8.03	eV	NIST
IE	8.00	eV	NIST
IE	8.21	eV	NIST
IE	8.04	eV	NIST
IE	7.99 ± 0.02	eV	NIST
IE	8.43	eV	NIST
logPoct/wat	2.225		Crippen Calculated Property
McVol	95.520	ml/mol	McGowan Calculated Property
Inp	[846.00; 894.00]
Inp	850.00		NIST
Inp	880.00		NIST
Inp	880.00		NIST
Inp	894.00		NIST
Inp	850.00		NIST
Inp	880.00		NIST
Inp	889.00		NIST
Inp	846.00		NIST
Inp	880.00		NIST
I	[1199.00; 1264.00]
I	1244.00		NIST
I	1244.00		NIST
I	1264.00		NIST
I	1226.00		NIST
I	1244.00		NIST
I	Outlier 1199.00		NIST
I	1226.00		NIST
I	1244.00		NIST
S°gas	326.80 ± 1.50	J/mol×K	NIST
S°liquid	220.29	J/mol×K	NIST
Tboil	[415.70; 416.00]	K
Tboil	415.70	K	NIST
Tboil	416.00 ± 4.00	K	NIST
Tfus	[265.00; 266.00]	K
Tfus	265.00 ± 1.50	K	NIST
Tfus	266.00 ± 3.00	K	NIST
Ttriple	[268.48; 268.48]	K
Ttriple	268.48 ± 0.01	K	NIST
Ttriple	268.48 ± 0.01	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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,gas	[157.51; 228.49]	J/mol×K	[411.84; 640.50]
Cp,gas	157.51	J/mol×K	411.84	Joback Calculated Property
Cp,gas	171.42	J/mol×K	449.95	Joback Calculated Property
Cp,gas	184.46	J/mol×K	488.06	Joback Calculated Property
Cp,gas	196.66	J/mol×K	526.17	Joback Calculated Property
Cp,gas	208.05	J/mol×K	564.28	Joback Calculated Property
Cp,gas	218.65	J/mol×K	602.39	Joback Calculated Property
Cp,gas	228.49	J/mol×K	640.50	Joback Calculated Property
Cp,liquid	185.18	J/mol×K	298.15	NIST
Csat	[180.70; 193.50]	J/mol×K	[280.00; 330.00]
Csat	180.70	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
Csat	183.20	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
Csat	185.20	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
Csat	185.70	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
Csat	188.20	J/mol×K	310.00	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
Csat	190.80	J/mol×K	320.00	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
Csat	193.50	J/mol×K	330.00	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	[0.0001878; 0.0137901]	Pa×s	[187.54; 411.84]
η	0.0137901	Pa×s	187.54	Joback Calculated Property
η	0.0037168	Pa×s	224.92	Joback Calculated Property
η	0.0014557	Pa×s	262.31	Joback Calculated Property
η	0.0007203	Pa×s	299.69	Joback Calculated Property
η	0.0004167	Pa×s	337.07	Joback Calculated Property
η	0.0002688	Pa×s	374.46	Joback Calculated Property
η	0.0001878	Pa×s	411.84	Joback Calculated Property
ΔfusH	[11.25; 11.27]	kJ/mol	[268.48; 268.50]
ΔfusH	11.27	kJ/mol	268.48	NIST
ΔfusH	11.27	kJ/mol	268.48	NIST
ΔfusH	11.25	kJ/mol	268.50	NIST
ΔfusH	11.27	kJ/mol	268.50	NIST
ΔvapH	43.90	kJ/mol	310.50	NIST
ΔfusS	[41.49; 41.49]	J/mol×K	[268.48; 268.48]
ΔfusS	41.49	J/mol×K	268.48	NIST
ΔfusS	41.49	J/mol×K	268.48	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[302.10; 428.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49287e+01
Coefficient B			-3.53287e+03
Coefficient C			-6.08070e+01
Temperature range, min.			302.10
Temperature range, max.			428.15
Pvap	1.33	kPa	302.10	Calculated Property
Pvap	2.98	kPa	316.11	Calculated Property
Pvap	6.11	kPa	330.11	Calculated Property
Pvap	11.69	kPa	344.12	Calculated Property
Pvap	21.03	kPa	358.12	Calculated Property
Pvap	35.90	kPa	372.13	Calculated Property
Pvap	58.51	kPa	386.13	Calculated Property
Pvap	91.60	kPa	400.14	Calculated Property
Pvap	138.40	kPa	414.14	Calculated Property
Pvap	202.63	kPa	428.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5,7-Cyclooctatetraene.

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
• Crippen 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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