Chemical Properties of (1«alpha»,3«beta»,5«beta»,7«alpha»)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane (CAS 21218-11-1)

InChI

InChI=1S/C12H20O/c1-9(2)11(4)6-8-10(3,13-8)7-12(9,11)5/h8H,6-7H2,1-5H3/t8-,10+,11+,12-/m0/s1

InChI Key

ZDZDFGKYHPOEMW-GMNPVEAJSA-N

Formula

C10H16O

SMILES

CC12CC3(C)C(C)(C)C3(C)CC1O2

Molecular Weight¹

152.23

CAS

21218-11-1

Other Names

• 4-Oxatricyclo[5.1.0.0(3,5)-]octane, 3,8,8-trimethyl-, (1«alpha»,3«beta»,5«beta»,7«alpha»)-

• Δ_cH°_liquid : Standard liquid 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• 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
ΔcH°liquid	[-6065.40; -6065.40]	kJ/mol
ΔcH°liquid	-6065.40 ± 1.50	kJ/mol	NIST
ΔcH°liquid	-6065.40 ± 1.50	kJ/mol	NIST
ΔfG°	121.01	kJ/mol	Joback Calculated Property
ΔfH°gas	[-107.00; -107.00]	kJ/mol
ΔfH°gas	-107.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	-107.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	[-156.40; -156.40]	kJ/mol
ΔfH°liquid	-156.40 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-156.40 ± 1.50	kJ/mol	NIST
ΔfusH°	8.27	kJ/mol	Joback Calculated Property
ΔvapH°	[49.00; 49.40]	kJ/mol
ΔvapH°	49.00 ± 2.00	kJ/mol	NIST
ΔvapH°	49.40	kJ/mol	NIST
ΔvapH°	49.00 ± 2.00	kJ/mol	NIST
log10WS	-3.12		Crippen Calculated Property
logPoct/wat	2.990		Crippen Calculated Property
McVol	153.230	ml/mol	McGowan Calculated Property
Pc	2770.08	kPa	Joback Calculated Property
Tboil	508.48	K	Joback Calculated Property
Tc	734.74	K	Joback Calculated Property
Tfus	396.03	K	Joback Calculated Property
Vc	0.598	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[402.10; 497.69]	J/mol×K	[508.48; 734.74]
Cp,gas	402.10	J/mol×K	508.48	Joback Calculated Property
Cp,gas	421.61	J/mol×K	546.19	Joback Calculated Property
Cp,gas	439.01	J/mol×K	583.90	Joback Calculated Property
Cp,gas	454.80	J/mol×K	621.61	Joback Calculated Property
Cp,gas	469.51	J/mol×K	659.32	Joback Calculated Property
Cp,gas	483.63	J/mol×K	697.03	Joback Calculated Property
Cp,gas	497.69	J/mol×K	734.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1«alpha»,3«beta»,5«beta»,7«alpha»)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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