Chemical Properties of Cyclooctanone (CAS 502-49-8)

InChI

InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2

InChI Key

IIRFCWANHMSDCG-UHFFFAOYSA-N

Formula

C8H14O

SMILES

O=C1CCCCCCC1

Molecular Weight¹

126.20

CAS

502-49-8

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fH°_solid : Solid 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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	849.40	kJ/mol	NIST
BasG	819.60	kJ/mol	NIST
ΔcH°solid	[-4825.60; -4822.90]	kJ/mol
ΔcH°solid	-4825.60 ± 1.60	kJ/mol	NIST
ΔcH°solid	-4822.90 ± 5.00	kJ/mol	NIST
ΔfG°	-98.15	kJ/mol	Joback Calculated Property
ΔfH°gas	[-272.20; -272.00]	kJ/mol
ΔfH°gas	-272.20 ± 1.80	kJ/mol	NIST
ΔfH°gas	-272.00 ± 5.40	kJ/mol	NIST
ΔfH°liquid	-326.00 ± 5.00	kJ/mol	NIST
ΔfH°solid	-322.30 ± 1.60	kJ/mol	NIST
ΔfusH°	2.55	kJ/mol	Joback Calculated Property
ΔvapH°	[48.50; 54.40]	kJ/mol
ΔvapH°	54.40	kJ/mol	NIST
ΔvapH°	53.60	kJ/mol	NIST
ΔvapH°	54.20	kJ/mol	NIST
ΔvapH°	48.50 ± 0.60	kJ/mol	NIST
ΔvapH°	54.00 ± 2.00	kJ/mol	NIST
IE	[9.00; 9.28]	eV
IE	9.28	eV	NIST
IE	9.28	eV	NIST
IE	9.08	eV	NIST
IE	9.00	eV	NIST
IE	9.09 ± 0.02	eV	NIST
log10WS	-2.35		Crippen Calculated Property
logPoct/wat	2.300		Crippen Calculated Property
McVol	114.290	ml/mol	McGowan Calculated Property
Pc	3615.89	kPa	Joback Calculated Property
Inp	[1081.00; 1115.00]
Inp	1115.00		NIST
Inp	1096.00		NIST
Inp	1081.00		NIST
Inp	1088.00		NIST
Inp	1093.00		NIST
Inp	1104.00		NIST
Inp	1115.00		NIST
Inp	1083.00		NIST
Tboil	[469.15; 478.70]	K
Tboil	469.20	K	NIST
Tboil	478.70 ± 0.50	K	NIST
Tboil	469.15 ± 3.00	K	NIST
Tc	721.71	K	Joback Calculated Property
Tfus	[298.65; 317.40]	K
Tfus	317.40 ± 0.10	K	NIST
Tfus	298.65 ± 2.00	K	NIST
Vc	0.408	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.43; 344.35]	J/mol×K	[483.02; 721.71]
Cp,gas	245.43	J/mol×K	483.02	Joback Calculated Property
Cp,gas	264.28	J/mol×K	522.80	Joback Calculated Property
Cp,gas	282.21	J/mol×K	562.58	Joback Calculated Property
Cp,gas	299.21	J/mol×K	602.36	Joback Calculated Property
Cp,gas	315.24	J/mol×K	642.15	Joback Calculated Property
Cp,gas	330.30	J/mol×K	681.93	Joback Calculated Property
Cp,gas	344.35	J/mol×K	721.71	Joback Calculated Property
ΔfusH	[2.51; 13.80]	kJ/mol	[174.00; 318.70]
ΔfusH	2.51	kJ/mol	174.00	NIST
ΔfusH	13.80	kJ/mol	226.80	NIST
ΔfusH	2.87	kJ/mol	318.70	NIST
ΔvapH	[46.80; 47.30]	kJ/mol	[363.00; 439.00]
ΔvapH	47.30	kJ/mol	363.00	NIST
ΔvapH	46.80	kJ/mol	439.00	NIST
ΔfusS	[9.00; 60.80]	J/mol×K	[174.00; 318.70]
ΔfusS	14.40	J/mol×K	174.00	NIST
ΔfusS	60.80	J/mol×K	226.80	NIST
ΔfusS	9.00	J/mol×K	318.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[9.47; 123.33]	kPa	[394.15; 483.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.89566e+01
Coefficient B			-9.79197e+03
Coefficient C			-1.21808e+01
Coefficient D			6.02535e-06
Temperature range, min.			394.15
Temperature range, max.			483.15
Pvap	9.47	kPa	394.15	Calculated Property
Pvap	13.49	kPa	404.04	Calculated Property
Pvap	18.82	kPa	413.93	Calculated Property
Pvap	25.77	kPa	423.82	Calculated Property
Pvap	34.68	kPa	433.71	Calculated Property
Pvap	45.93	kPa	443.59	Calculated Property
Pvap	59.95	kPa	453.48	Calculated Property
Pvap	77.18	kPa	463.37	Calculated Property
Pvap	98.13	kPa	473.26	Calculated Property
Pvap	123.33	kPa	483.15	Calculated Property

Similar Compounds

Find more compounds similar to Cyclooctanone.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Odd Even Effects in the Static Dielectric Permittivity of a Homologous Series of Liquid Cycloalkanones, (CH2)n-1C-O, n = 4 to 8
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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