Chemical Properties of Cyclobutanone (CAS 1191-95-3)

InChI

InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2

InChI Key

SHQSVMDWKBRBGB-UHFFFAOYSA-N

Formula

C4H6O

SMILES

O=C1CCC1

Molecular Weight¹

70.09

CAS

1191-95-3

• 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).
• EA : Electron affinity (eV).
• 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_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.
• 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	802.50	kJ/mol	NIST
BasG	772.70	kJ/mol	NIST
ΔcH°liquid	[-2300.70; -2292.10]	kJ/mol
ΔcH°liquid	-2300.70 ± 0.63	kJ/mol	NIST
ΔcH°liquid	-2292.10 ± 1.20	kJ/mol	NIST
EA	9.99e-04	eV	NIST
ΔfG°	-83.43	kJ/mol	Joback Calculated Property
ΔfH°gas	[-101.00; -91.60]	kJ/mol
ΔfH°gas	-91.60	kJ/mol	NIST
ΔfH°gas	-101.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	[-139.50; -131.00]	kJ/mol
ΔfH°liquid	-131.00	kJ/mol	NIST
ΔfH°liquid	-139.50 ± 1.20	kJ/mol	NIST
ΔfusH°	0.59	kJ/mol	Joback Calculated Property
ΔvapH°	[38.20; 38.40]	kJ/mol
ΔvapH°	38.30	kJ/mol	NIST
ΔvapH°	38.40	kJ/mol	NIST
ΔvapH°	38.20 ± 0.42	kJ/mol	NIST
ΔvapH°	38.20 ± 0.40	kJ/mol	NIST
IE	[9.35; 9.61]	eV
IE	9.35	eV	NIST
IE	9.40 ± 0.10	eV	NIST
IE	9.60 ± 0.10	eV	NIST
IE	9.35	eV	NIST
IE	9.61 ± 0.02	eV	NIST
log10WS	-0.67		Crippen Calculated Property
logPoct/wat	0.739		Crippen Calculated Property
McVol	57.930	ml/mol	McGowan Calculated Property
Pc	5258.62	kPa	Joback Calculated Property
Inp	[633.00; 647.00]
Inp	642.00		NIST
Inp	639.00		NIST
Inp	641.00		NIST
Inp	641.00		NIST
Inp	645.00		NIST
Inp	647.00		NIST
Inp	639.00		NIST
Inp	Outlier 633.00		NIST
Inp	642.00		NIST
Inp	647.00		NIST
Tboil	[372.05; 1171.15]	K
Tboil	372.05	K	KDB
Tboil	372.20	K	NIST
Tboil	1171.15 ± 1.50	K	NIST
Tboil	372.90 ± 0.50	K	NIST
Tboil	372.20 ± 4.00	K	NIST
Tc	587.84	K	Joback Calculated Property
Tfus	221.72	K	Joback Calculated Property
Vc	0.216	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[93.90; 142.11]	J/mol×K	[374.42; 587.84]
Cp,gas	93.90	J/mol×K	374.42	Joback Calculated Property
Cp,gas	102.89	J/mol×K	409.99	Joback Calculated Property
Cp,gas	111.48	J/mol×K	445.56	Joback Calculated Property
Cp,gas	119.70	J/mol×K	481.13	Joback Calculated Property
Cp,gas	127.54	J/mol×K	516.70	Joback Calculated Property
Cp,gas	135.01	J/mol×K	552.27	Joback Calculated Property
Cp,gas	142.11	J/mol×K	587.84	Joback Calculated Property
ΔfusH	[10.80; 10.80]	kJ/mol	[220.50; 220.50]
ΔfusH	10.80	kJ/mol	220.50	NIST
ΔfusH	10.80	kJ/mol	220.50	NIST
ΔvapH	[36.30; 38.50]	kJ/mol	[273.50; 348.50]
ΔvapH	38.50	kJ/mol	273.50	NIST
ΔvapH	37.70	kJ/mol	322.50	NIST
ΔvapH	36.30	kJ/mol	348.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[274.32; 396.31]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46360e+01
Coefficient B			-3.24879e+03
Coefficient C			-4.78950e+01
Temperature range, min.			274.32
Temperature range, max.			396.31
Pvap	1.33	kPa	274.32	Calculated Property
Pvap	3.00	kPa	287.87	Calculated Property
Pvap	6.18	kPa	301.43	Calculated Property
Pvap	11.85	kPa	314.98	Calculated Property
Pvap	21.32	kPa	328.54	Calculated Property
Pvap	36.35	kPa	342.09	Calculated Property
Pvap	59.12	kPa	355.65	Calculated Property
Pvap	92.28	kPa	369.20	Calculated Property
Pvap	138.95	kPa	382.76	Calculated Property
Pvap	202.67	kPa	396.31	Calculated Property
Pvap	[0.26; 128.91]	kPa	[249.15; 380.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.68593e+01
Coefficient B			-7.17622e+03
Coefficient C			-1.08793e+01
Coefficient D			1.04245e-05
Temperature range, min.			249.15
Temperature range, max.			380.15
Pvap	0.26	kPa	249.15	Calculated Property
Pvap	0.76	kPa	263.71	Calculated Property
Pvap	1.90	kPa	278.26	Calculated Property
Pvap	4.29	kPa	292.82	Calculated Property
Pvap	8.84	kPa	307.37	Calculated Property
Pvap	16.90	kPa	321.93	Calculated Property
Pvap	30.28	kPa	336.48	Calculated Property
Pvap	51.34	kPa	351.04	Calculated Property
Pvap	83.02	kPa	365.59	Calculated Property
Pvap	128.91	kPa	380.15	Calculated Property

Similar Compounds

Find more compounds similar to Cyclobutanone.

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
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.