Chemical Properties of 4-(3-hydroxy-but-1-enyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol

InChI

InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+

InChI Key

HODWUFMHAGVDJY-AATRIKPKSA-N

Formula

C13H22O3

SMILES

CC1=C(C=CC(C)O)C(C)(C)CC(O)C1O

Molecular Weight¹

226.31

• 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_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).
• 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
ΔfG°	-259.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-592.68	kJ/mol	Joback Calculated Property
ΔfusH°	26.49	kJ/mol	Joback Calculated Property
ΔvapH°	94.42	kJ/mol	Joback Calculated Property
log10WS	-2.75		Crippen Calculated Property
logPoct/wat	1.392		Crippen Calculated Property
McVol	192.180	ml/mol	McGowan Calculated Property
Pc	2657.03	kPa	Joback Calculated Property
Inp	[1518.00; 1518.00]
Inp	1518.00		NIST
Inp	1518.00		NIST
Tboil	796.67	K	Joback Calculated Property
Tc	986.11	K	Joback Calculated Property
Tfus	447.25	K	Joback Calculated Property
Vc	0.710	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.10; 678.86]	J/mol×K	[796.67; 986.11]
Cp,gas	603.10	J/mol×K	796.67	Joback Calculated Property
Cp,gas	616.26	J/mol×K	828.24	Joback Calculated Property
Cp,gas	629.10	J/mol×K	859.82	Joback Calculated Property
Cp,gas	641.70	J/mol×K	891.39	Joback Calculated Property
Cp,gas	654.14	J/mol×K	922.96	Joback Calculated Property
Cp,gas	666.50	J/mol×K	954.53	Joback Calculated Property
Cp,gas	678.86	J/mol×K	986.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(3-hydroxy-but-1-enyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol.

Sources

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

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