Chemical Properties of 1,2-Cyclohexanediol, trans- (CAS 1460-57-7)

InChI

InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

InChI Key

PFURGBBHAOXLIO-PHDIDXHHSA-N

Formula

C6H12O2

SMILES

O[C@@H]1CCCC[C@H]1O

Molecular Weight¹

116.16

CAS

1460-57-7

Other Names

• (1R,2R)-1,2-cyclohexanediol
• 1,2-Cyclohexanediol, (E)-
• 1,2-trans-Cyclohexanediol
• trans-1,2-Cyclohexanediol
• trans-1,2-Dihydroxycyclohexane
• trans-cyclohexane-1,2-diol

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5816		Relay (1.0) Calculated Property
ΔcH°solid	-3520.00 ± 0.80	kJ/mol	NIST
ΔfG°	-257.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-398.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.38	kJ/mol	Joback Calculated Property
ΔvapH°	81.23	kJ/mol	Relay (1.0) Calculated Property
IE	10.12	eV	Relay (1.0) Calculated Property
log10WS	-0.59		Relay (1.0) Calculated Property
logPoct/wat	0.282		Crippen Calculated Property
McVol	96.280	ml/mol	McGowan Calculated Property
Pc	4835.95	kPa	Joback Calculated Property
Tboil	504.45	K	Relay (1.0) Calculated Property
Tc	734.26	K	Relay (1.0) Calculated Property
Tfus	[376.40; 381.00]	K
Tfus	381.00	K	A Novel Co-crystal of (R,R)-1,2-Cyclohexanediol with (R,R)-Tartaric Acid, a Key Structure for Resolution of the Racemic (+-)-trans-Diol in Supercritical Carbon Dioxide, and the Binary Melting Phase Relations.
Tfus	376.40	K	Solid-Liquid Equilibria of the trans-1,2-Cyclohexanediol + Ethyl Acetate + Water Ternary System
Tfus	376.65 ± 1.50	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[16.37; 21.00]	kJ/mol	[372.30; 382.60]
ΔfusH	18.51	kJ/mol	372.30	NIST
ΔfusH	18.51	kJ/mol	372.30	NIST
ΔfusH	16.37	kJ/mol	375.70	NIST
ΔfusH	21.00	kJ/mol	382.60	NIST
ΔsubH	[42.50; 85.90]	kJ/mol	[304.50; 343.00]
ΔsubH	42.50	kJ/mol	304.50	NIST
ΔsubH	85.90 ± 1.40	kJ/mol	343.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[121.91; 357.95]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.16500e+01
Coefficient B			7.37400e-01
Coefficient C			-3.89000e-04
Coefficient D			6.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	121.91	J/mol×K	273.00	Calculated Property
Cp,gas	163.25	J/mol×K	353.78	Calculated Property
Cp,gas	200.36	J/mol×K	434.56	Calculated Property
Cp,gas	233.43	J/mol×K	515.33	Calculated Property
Cp,gas	262.66	J/mol×K	596.11	Calculated Property
Cp,gas	288.24	J/mol×K	676.89	Calculated Property
Cp,gas	310.36	J/mol×K	757.67	Calculated Property
Cp,gas	329.23	J/mol×K	838.44	Calculated Property
Cp,gas	345.03	J/mol×K	919.22	Calculated Property
Cp,gas	357.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021043; 0.0001307]	Pa×s	[378.02; 504.44]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.72510e+01
Coefficient B			4.19116e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			378.02
Temperature range, max.			504.44
η	0.0021043	Pa×s	378.02	Calculated Property
η	0.0014144	Pa×s	392.06	Calculated Property
η	0.0009772	Pa×s	406.11	Calculated Property
η	0.0006921	Pa×s	420.16	Calculated Property
η	0.0005012	Pa×s	434.21	Calculated Property
η	0.0003704	Pa×s	448.25	Calculated Property
η	0.0002788	Pa×s	462.30	Calculated Property
η	0.0002134	Pa×s	476.35	Calculated Property
η	0.0001658	Pa×s	490.39	Calculated Property
η	0.0001307	Pa×s	504.44	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanediol, trans-.

Mixtures

• 1,2-Cyclohexanediol, trans- + Water
• 1,2-Cyclohexanediol, trans- + Ethyl Acetate
• 1,2-Cyclohexanediol, trans- + Ethyl Acetate + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• A Novel Co-crystal of (R,R)-1,2-Cyclohexanediol with (R,R)-Tartaric Acid, a Key Structure for Resolution of the Racemic (+-)-trans-Diol in Supercritical Carbon Dioxide, and the Binary Melting Phase Relations.
• Solid-Liquid Equilibria of the trans-1,2-Cyclohexanediol + Ethyl Acetate + Water Ternary System
• Joback Method
• McGowan Method
• NIST Webbook

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